Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T56510 Target Info
Target Name Apoptosis regulator Bcl-xL (BCL-xL)
Synonyms Bcl2like protein 1; Bcl2L1; Bcl2-L-1; Bcl-XL; Bcl-2-like protein 1; BCLX; BCL2L; Apoptosis regulator Bcl-X
Target Type Clinical trial Target
Gene Name BCL2L1
Biochemical Class B-cell lymphoma Bcl-2
UniProt ID
B2CL1_HUMAN
Drug Binding Sites of Target  Top
Ligand Name: Venetoclax Ligand Info
Structure Description crystal structure of BCL-2 with venetoclax PDB:6O0K
Method X-ray diffraction Resolution 1.62 Å Mutation No [1]
PDB Sequence
YDNREIVMKY
18
IHYKLSQRGY
28
EWDAGDDSEV
92
VHLTLRQAGD
102
DFSRRYRRDF
112

AEMSSQLHLT
122
PFTARGRFAT
132
VVEELFRDGV
142
NWGRIVAFFE
152
FGGVMCVESV
162

NREMSPLVDN
172
IALWMTEYLN
182
RHLHTWIQDN
192
GGWDAFVELY
202
G
Residue
Distance (Å)
GLN99
4.770
ALA100
3.123
ASP103
2.772
PHE104
3.735
ARG107
3.306
TYR108
3.688
ASP111
3.665
PHE112
3.777
MET115
3.612
VAL133
4.143
GLU136
3.833
LEU137
3.658
Residue
Distance (Å)
ASN143
3.546
TRP144
3.292
GLY145
2.960
ARG146
3.839
VAL148
3.383
ALA149
3.511
GLU152
3.684
PHE153
3.630
VAL156
3.860
PHE198
3.529
TYR202
3.448
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: 4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID Ligand Info
Structure Description Solution Structure of the Anti-apoptotic Protein Bcl-xL in Complex with "SAR by NMR" Ligands PDB:1YSG
Method Solution NMR Resolution N.A. Mutation No [2]
PDB Sequence
MSMAMSQSNR
10
ELVVDFLSYK
20
LSQKGYSWSQ
30
FSDVEENRTE
40
APEGTESEAV
90

KQALREAGDE
100
FELRYRRAFS
110
DLTSQLHITP
120
GTAYQSFEQV
130
VNELFRDGVN
140

WGRIVAFFSF
150
GGALCVESVD
160
KEMQVLVSRI
170
AAWMATYLND
180
HLEPWIQENG
190

GWDTFVELYG
200
NNAAAESRKG
210
QERLEHHHHH
220
H
Residue
Distance (Å)
PHE101
1.948
TYR105
2.508
ALA108
2.117
PHE109
2.251
LEU112
2.708
GLU133
4.991
LEU134
2.261
ASN140
3.883
Residue
Distance (Å)
TRP141
4.818
GLY142
2.075
ARG143
2.568
ILE144
4.624
VAL145
4.633
ALA146
1.884
PHE147
4.559
Ligand Name: ABT-737 Ligand Info
Structure Description Crystal structure of Bcl-xL in complex with ABT-737 PDB:2YXJ
Method X-ray diffraction Resolution 2.20 Å Mutation No [3]
PDB Sequence
SNRELVVDFL
13
SYKLSQKGYS
23
WSSEAVKQAL
90
REAGDEFELR
100
YRRAFSDLTS
110

QLHITPGTAY
120
QSFEQVVNEL
130
FRDGVNWGRI
140
VAFFSFGGAL
150
CVESVDKEMQ
160

VLVSRIAAWM
170
ATYLNDHLEP
180
WIQENGGWDT
190
FVELYGN
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N3C or .N3C2 or .N3C3 or :3N3C;style chemicals stick;color identity;select .A:93 or .A:96 or .A:97 or .A:100 or .A:101 or .A:104 or .A:105 or .A:108 or .A:126 or .A:129 or .A:130 or .A:136 or .A:137 or .A:138 or .A:139 or .A:141 or .A:142 or .A:145 or .A:146 or .A:149 or .A:191 or .A:194 or .A:195 or .A:197; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA93
3.883
GLU96
3.513
PHE97
3.698
ARG100
3.843
TYR101
3.492
ALA104
3.819
PHE105
3.363
LEU108
4.141
VAL126
3.698
GLU129
3.536
LEU130
3.506
ASN136
3.727
Residue
Distance (Å)
TRP137
3.778
GLY138
3.074
ARG139
3.572
VAL141
3.437
ALA142
3.364
SER145
4.007
PHE146
3.836
ALA149
4.614
PHE191
3.728
LEU194
4.698
TYR195
3.316
ASN197
4.180
Ligand Name: 3,3'-[(E)-Diazenediyl]bis[6-(2-chloroacetamido)benzene-1-sulfonic acid] Ligand Info
Structure Description SOLUTION STRUCTURE OF AN APOPTOSIS ACTIVATING PHOTOSWITCHABLE BAK PEPTIDE BOUND to BCL-XL PDB:2LP8
Method Solution NMR Resolution N.A. Mutation Yes [4]
PDB Sequence
MSQSNRELVV
10
DFLSYKLSQK
20
GYSWSQFSDV
30
EENRTEAPEG
40
TESEAVKQAL
50

REAGDEFELR
60
YRRAFSDLTS
70
QLHITPGTAY
80
QSFEQVVNEL
90
FRDGVNWGRI
100

VAFFSFGGAL
110
CVESVDKEMQ
120
VLVSRIAAWM
130
ATYLNDHLEP
140
WIQENGGWDT
150

FVELYGNNAA
160
AESRKGQERL
170
EHHHHHHLEH
180
HHHHH
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .33B or .33B2 or .33B3 or :333B;style chemicals stick;color identity;select .A:60 or .A:64 or .A:68 or .A:71; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ARG60
4.797
ALA64
3.566
Residue
Distance (Å)
LEU68
4.371
GLN71
4.245
Ligand Name: 3-Nitro-N-{4-[2-(2-phenylethyl)-1,3-benzothiazol-5-YL]benzoyl}-4-{[2-(phenylsulfanyl)ethyl]amino}benzenesulfonamide Ligand Info
Structure Description Solution structure of the anti-apoptotic protein Bcl-xL complexed with an acyl-sulfonamide-based ligand PDB:1YSN
Method Solution NMR Resolution N.A. Mutation No [2]
PDB Sequence
MSMAMSQSNR
10
ELVVDFLSYK
20
LSQKGYSWSQ
30
FSDVEENRTE
40
APEGTESEAV
90

KQALREAGDE
100
FELRYRRAFS
110
DLTSQLHITP
120
GTAYQSFEQV
130
VNELFRDGVN
140

WGRIVAFFSF
150
GGALCVESVD
160
KEMQVLVSRI
170
AAWMATYLND
180
HLEPWIQENG
190

GWDTFVELYG
200
NNAAAESRKG
210
QERLEHHHHH
220
H
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .43B or .43B2 or .43B3 or :343B;style chemicals stick;color identity;select .A:97 or .A:98 or .A:100 or .A:101 or .A:103 or .A:104 or .A:105 or .A:108 or .A:109 or .A:112 or .A:115 or .A:116 or .A:129 or .A:130 or .A:133 or .A:134 or .A:135 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:146 or .A:147 or .A:195 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA97
2.582
GLY98
4.877
GLU100
1.668
PHE101
2.549
LEU103
4.981
ARG104
2.276
TYR105
1.725
ALA108
2.178
PHE109
4.183
LEU112
1.729
GLN115
2.600
LEU116
4.892
GLN129
4.591
VAL130
2.017
Residue
Distance (Å)
GLU133
1.849
LEU134
2.132
PHE135
4.641
ASN140
1.883
TRP141
2.653
GLY142
1.952
ARG143
1.720
ILE144
4.792
VAL145
1.846
ALA146
1.792
PHE147
4.413
PHE195
2.429
TYR199
1.983
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: 5,6,7,8-Tetrahydro-1-naphthol Ligand Info
Structure Description Solution Structure of the Anti-apoptotic Protein Bcl-xL in Complex with "SAR by NMR" Ligands PDB:1YSG
Method Solution NMR Resolution N.A. Mutation No [2]
PDB Sequence
MSMAMSQSNR
10
ELVVDFLSYK
20
LSQKGYSWSQ
30
FSDVEENRTE
40
APEGTESEAV
90

KQALREAGDE
100
FELRYRRAFS
110
DLTSQLHITP
120
GTAYQSFEQV
130
VNELFRDGVN
140

WGRIVAFFSF
150
GGALCVESVD
160
KEMQVLVSRI
170
AAWMATYLND
180
HLEPWIQENG
190

GWDTFVELYG
200
NNAAAESRKG
210
QERLEHHHHH
220
H
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TN1 or .TN12 or .TN13 or :3TN1;style chemicals stick;color identity;select .A:97 or .A:98 or .A:100 or .A:101 or .A:105 or .A:141 or .A:142 or .A:145 or .A:146 or .A:195 or .A:199 or .A:208 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA97
2.085
GLY98
4.681
GLU100
1.911
PHE101
2.145
TYR105
4.112
TRP141
4.746
GLY142
2.730
Residue
Distance (Å)
VAL145
2.029
ALA146
4.330
PHE195
1.994
TYR199
1.982
ARG208
4.273
LYS209
3.726
Ligand Name: N-[(4'-Fluoro-1,1'-biphenyl-4-YL)carbonyl]-3-nitro-4-{[2-(phenylsulfanyl)ethyl]amino}benzenesulfonamide Ligand Info
Structure Description Solution structure of the anti-apoptotic protein Bcl-xL in complex with an acyl-sulfonamide-based ligand PDB:1YSI
Method Solution NMR Resolution N.A. Mutation No [2]
PDB Sequence
MSMAMSQSNR
10
ELVVDFLSYK
20
LSQKGYSWSQ
30
FSDVEENRTE
40
APEGTESEAV
90

KQALREAGDE
100
FELRYRRAFS
110
DLTSQLHITP
120
GTAYQSFEQV
130
VNELFRDGVN
140

WGRIVAFFSF
150
GGALCVESVD
160
KEMQVLVSRI
170
AAWMATYLND
180
HLEPWIQENG
190

GWDTFVELYG
200
NNAAAESRKG
210
QERLEHHHHH
220
H
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N3B or .N3B2 or .N3B3 or :3N3B;style chemicals stick;color identity;select .A:97 or .A:100 or .A:101 or .A:104 or .A:105 or .A:107 or .A:108 or .A:109 or .A:112 or .A:134 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:146 or .A:195 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA97
3.132
GLU100
3.048
PHE101
2.086
ARG104
3.722
TYR105
1.702
ARG107
4.332
ALA108
1.910
PHE109
2.602
LEU112
2.919
LEU134
2.471
Residue
Distance (Å)
ASN140
3.007
TRP141
3.182
GLY142
1.988
ARG143
2.470
ILE144
4.907
VAL145
2.075
ALA146
3.183
PHE195
2.845
TYR199
2.654
Ligand Name: (R)-N-(7-(4-((4'-Chlorobiphenyl-2-Yl)methyl)piperazin-1-Yl)quinazolin-4-Yl)-4-(4-(Dimethylamino)-1-(Phenylthio)butan-2-Ylamino)-3-Nitrobenzenesulfonamide Ligand Info
Structure Description Crystal structure of Bcl-xL in complex with a Quinazoline sulfonamide inhibitor PDB:3QKD
Method X-ray diffraction Resolution 2.02 Å Mutation No [5]
PDB Sequence
SNRELVVDFL
13
SYKLSQKGYS
23
WSQFSSEAVK
87
QALREAGDEF
97
ELRYRRAFSD
107

LTSQLHITPG
117
TAYQSFEQVV
127
NELFRDGVNW
137
GRIVAFFSFG
147
GALCVESVDK
157

EMQVLVSRIA
167
AWMATYLNDH
177
LEPWIQENGG
187
WDTFVELYGN
197
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HI0 or .HI02 or .HI03 or :3HI0;style chemicals stick;color identity;select .A:93 or .A:96 or .A:97 or .A:100 or .A:101 or .A:104 or .A:105 or .A:108 or .A:126 or .A:129 or .A:130 or .A:136 or .A:137 or .A:138 or .A:139 or .A:141 or .A:142 or .A:145 or .A:146 or .A:149 or .A:191 or .A:194 or .A:195 or .A:196 or .A:197; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA93
3.623
GLU96
3.333
PHE97
3.763
ARG100
3.673
TYR101
2.558
ALA104
3.730
PHE105
3.328
LEU108
4.073
VAL126
3.620
GLU129
3.305
LEU130
3.549
ASN136
3.656
TRP137
3.845
Residue
Distance (Å)
GLY138
3.068
ARG139
3.523
VAL141
3.459
ALA142
3.260
SER145
3.912
PHE146
3.705
ALA149
4.480
PHE191
3.422
LEU194
4.712
TYR195
3.361
GLY196
4.103
ASN197
3.866
Ligand Name: 6-(8-(2-(Benzothiazol-2-yl)hydrazono)-5,6,7,8-tetrahydronaphthalen-2-yl)picolinic acid Ligand Info
Structure Description Crystal structure of BCL-XL in complex with inhibitor (Compound 3) PDB:3ZLN
Method X-ray diffraction Resolution 2.29 Å Mutation No [6]
PDB Sequence
MSQSNRELVV
10
DFLSYKLSQK
20
GYSWSQFTES
43
EAVKQALREA
93
GDEFELRYRR
103

AFSDLTSQLH
113
ITPGTAYQSF
123
EQVVNELFRD
133
GVNWGRIVAF
143
FSFGGALCVE
153

SVDKEMQVLV
163
SRIAAWMATY
173
LNDHLEPWIQ
183
ENGGWDTFVE
193
LYGN
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H0Y or .H0Y2 or .H0Y3 or :3H0Y;style chemicals stick;color identity;select .A:97 or .A:102 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:129 or .A:130 or .A:132 or .A:136 or .A:138 or .A:139 or .A:142 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE97
3.706
ARG102
3.920
PHE105
3.294
SER106
2.762
ASP107
3.457
LEU108
2.854
THR109
3.864
GLU129
3.337
LEU130
3.469
Residue
Distance (Å)
ARG132
3.465
ASN136
3.430
GLY138
3.211
ARG139
2.947
ALA142
3.721
SER145
3.703
PHE146
3.537
ALA149
3.705
Ligand Name: N-(3-(5-(1-(2-(Benzo[d]thiazol-2-yl)hydrazono)ethyl)furan-2-yl)phenylsulfonyl)-6-phenylhexanamide Ligand Info
Structure Description Crystal structure of Bcl-xL in complex with inhibitor (Compound 2). PDB:3ZK6
Method X-ray diffraction Resolution 2.48 Å Mutation No [6]
PDB Sequence
SQSNRELVVD
11
FLSYKLSQKG
21
YSWSQFSIPM
83
AAVKQALREA
93
GDEFELRYRR
103

AFSDLTSQLH
113
ITPGTAYQSF
123
EQVVNELFRD
133
GVNWGRIVAF
143
FSFGGALCVE
153

SVDKEMQVLV
163
SRIAAWMATY
173
LNDHLEPWIQ
183
ENGGWDTFVE
193
LYGN
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H1I or .H1I2 or .H1I3 or :3H1I;style chemicals stick;color identity;select .A:97 or .A:102 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:129 or .A:130 or .A:136 or .A:138 or .A:139 or .A:142 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE97
3.656
ARG102
3.548
PHE105
3.477
SER106
3.133
ASP107
4.052
LEU108
3.561
THR109
4.149
GLU129
3.731
Residue
Distance (Å)
LEU130
3.173
ASN136
2.901
GLY138
2.860
ARG139
3.239
ALA142
3.393
SER145
3.583
PHE146
3.436
ALA149
3.948
Ligand Name: (E)-2-(8-(2-(Benzo[d]thiazol-2-yl)hydrazono)-5,6,7,8-tetrahydronaphthalen-2-yl)-5-(4-phenylbutyl)thiazole-4-carboxylic acid Ligand Info
Structure Description Crystal structure of BCL-XL in complex with inhibitor (Compound 6) PDB:3ZLO
Method X-ray diffraction Resolution 2.60 Å Mutation No [6]
PDB Sequence
SQSNRELVVD
11
FLSYKLSQKG
21
YSWSQTESEA
85
VKQALREAGD
95
EFELRYRRAF
105

SDLTSQLHIT
115
PGTAYQSFEQ
125
VVNELFRDGV
135
NWGRIVAFFS
145
FGGALCVESV
155

DKEMQVLVSR
165
IAAWMATYLN
175
DHLEPWIQEN
185
GGWDTFVELY
195
GN
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X8U or .X8U2 or .X8U3 or :3X8U;style chemicals stick;color identity;select .A:93 or .A:96 or .A:97 or .A:101 or .A:102 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:129 or .A:130 or .A:132 or .A:136 or .A:138 or .A:139 or .A:141 or .A:142 or .A:145 or .A:146 or .A:149 or .A:195; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA93
3.372
GLU96
3.707
PHE97
3.493
TYR101
3.485
ARG102
3.965
PHE105
3.354
SER106
2.795
ASP107
3.314
LEU108
3.022
THR109
3.759
GLU129
3.500
Residue
Distance (Å)
LEU130
3.303
ARG132
4.355
ASN136
3.105
GLY138
3.478
ARG139
3.010
VAL141
3.988
ALA142
3.713
SER145
3.586
PHE146
3.432
ALA149
3.704
TYR195
3.627
Ligand Name: 4-(4-Fluorophenyl)-3-fluorosulfonylbenzoic acid Ligand Info
Structure Description BCL-XL in a complex with a covalent small molecule inhibitor PDB:6RNU
Method X-ray diffraction Resolution 2.40 Å Mutation No [7]
PDB Sequence
SQSNRELVVD
11
FLSYKLSQKG
21
YSWSQFSESE
84
AVKQALREAG
94
DEFELRYRRA
104

FSDLTSQLHI
114
TPGTAYQSFE
124
QVVNELFRDG
134
VNWGRIVAFF
144
SFGGALCVES
154

VDKEMQVLVS
164
RIAAWMATYL
174
NDHLEPWIQE
184
NGGWDTFVEL
194
YG
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KBH or .KBH2 or .KBH3 or :3KBH;style chemicals stick;color identity;select .A:97 or .A:100 or .A:101 or .A:104 or .A:105 or .A:108 or .A:129 or .A:130 or .A:131 or .A:132 or .A:133 or .A:139; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE97
3.249
ARG100
3.344
TYR101
1.699
ALA104
3.407
PHE105
3.074
LEU108
4.131
Residue
Distance (Å)
GLU129
3.403
LEU130
3.173
PHE131
4.268
ARG132
3.605
ASP133
2.664
ARG139
2.885
Ligand Name: 7-(4-{[(4-{[(2r)-4-(Dimethylamino)-1-(Phenylsulfanyl)butan-2-Yl]amino}-3-Nitrophenyl)sulfonyl]carbamoyl}-2-Methylphenyl)-3-[3-(Naphthalen-1-Yloxy)propyl]pyrazolo[1,5-A]pyridine-2-Carboxylic Acid Ligand Info
Structure Description Crystal structure of Bcl-xL in complex with compound 10 PDB:3WIZ
Method X-ray diffraction Resolution 2.45 Å Mutation No [8]
PDB Sequence
QSNRELVVDF
12
LSYKLSQKGY
22
SWSQFTESEA
85
VKQALREAGD
95
EFELRYRRAF
105

SDLTSQLHIT
115
PGTAYQSFEQ
125
VVNELFRDGV
135
NWGRIVAFFS
145
FGGALCVESV
155

DKEMQVLVSR
165
IAAWMATYLN
175
DHLEPWIQEN
185
GGWDTFVELY
195
G
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LC6 or .LC62 or .LC63 or :3LC6;style chemicals stick;color identity;select .A:93 or .A:96 or .A:97 or .A:100 or .A:101 or .A:105 or .A:108 or .A:126 or .A:129 or .A:130 or .A:136 or .A:137 or .A:138 or .A:139 or .A:141 or .A:142 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA93
3.826
GLU96
3.081
PHE97
3.492
ARG100
3.674
TYR101
3.496
PHE105
4.259
LEU108
3.709
VAL126
3.898
GLU129
3.494
Residue
Distance (Å)
LEU130
3.662
ASN136
3.351
TRP137
3.310
GLY138
3.284
ARG139
2.706
VAL141
3.461
ALA142
3.953
PHE146
4.568
Ligand Name: 5-(4-Chlorophenyl)-4-{3-[4-(4-{[(4-{[(2r)-4-(Dimethylamino)-1-(Phenylsulfanyl)butan-2-Yl]amino}-3-Nitrophenyl)sulfonyl]amino}phenyl)piperazin-1-Yl]phenyl}-1,2-Dimethyl-1h-Pyrrole-3-Carboxylic Acid Ligand Info
Structure Description Crystal Structure of Bcl-xL bound to BM903 PDB:3SP7
Method X-ray diffraction Resolution 1.40 Å Mutation No [9]
PDB Sequence
SEFMSQSNRE
7
LVVDFLSYKL
17
SQKGYSWSQF
27
SDESEAVKQA
89
LREAGDEFEL
99

RYRRAFSDLT
109
SQLHITPGTA
119
YQSFEQVVNE
129
LFRDGVNWGR
139
IVAFFSFGGA
149

LCVESVDKEM
159
QVLVSRIAAW
169
MATYLNDHLE
179
PWIQENGGWD
189
TFVELYGNNA
199
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .03B or .03B2 or .03B3 or :303B;style chemicals stick;color identity;select .A:93 or .A:96 or .A:97 or .A:100 or .A:101 or .A:104 or .A:105 or .A:108 or .A:126 or .A:129 or .A:130 or .A:132 or .A:136 or .A:137 or .A:138 or .A:139 or .A:141 or .A:142 or .A:145 or .A:146 or .A:149 or .A:191 or .A:195 or .A:198 or .A:199; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA93
4.087
GLU96
2.659
PHE97
3.510
ARG100
3.473
TYR101
3.439
ALA104
3.532
PHE105
3.519
LEU108
4.111
VAL126
3.727
GLU129
3.579
LEU130
3.500
ARG132
2.806
ASN136
3.260
Residue
Distance (Å)
TRP137
3.460
GLY138
3.118
ARG139
3.728
VAL141
3.501
ALA142
3.561
SER145
3.858
PHE146
3.670
ALA149
3.616
PHE191
3.428
TYR195
3.522
ASN198
3.322
ALA199
3.467
Ligand Name: N-(4-hydroxyphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide Ligand Info
Structure Description Crystal structure of Bcl-2 in complex with the novel orally active inhibitor S55746 PDB:6GL8
Method X-ray diffraction Resolution 1.40 Å Mutation Yes [10]
PDB Sequence
GSYDNREIVM
16
KYIHYKLSQR
26
GYEWDAGADE
48
SEVVHKTLRE
99
AGDDFSRRYR
109

RDFAEMSSQL
119
HLTPFTARGR
129
FATVVEELFR
139
DGVNWGRIVA
149
FFEFGGVMCV
159

ESVNREMSPL
169
VDNIALWMTE
179
YLNRHLHTWI
189
QDNGGWDAFV
199
ELYG
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F3Q or .F3Q2 or .F3Q3 or :3F3Q;style chemicals stick;color identity;select .A:104 or .A:108 or .A:111 or .A:112 or .A:115 or .A:118 or .A:119 or .A:133 or .A:136 or .A:137 or .A:145 or .A:146 or .A:149 or .A:150 or .A:152 or .A:153; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE104
3.452
TYR108
3.568
ASP111
3.433
PHE112
3.619
MET115
3.705
GLN118
3.331
LEU119
4.021
VAL133
3.708
Residue
Distance (Å)
GLU136
3.791
LEU137
3.678
GLY145
3.306
ARG146
3.367
ALA149
2.682
PHE150
4.800
GLU152
3.842
PHE153
3.350
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: 4-(4-Chlorophenyl)-1-[(3s)-3,4-Dihydroxybutyl]-N-[3-(4-Methylpiperazin-1-Yl)propyl]-3-Phenyl-1h-Pyrrole-2-Carboxamide Ligand Info
Structure Description Crystal Structure of Bcl-xL bound to BM501 PDB:3SPF
Method X-ray diffraction Resolution 1.70 Å Mutation No [11]
PDB Sequence
FMSQSNRELV
9
VDFLSYKLSQ
19
KGYSWSESEA
85
VKQALREAGD
95
EFELRYRRAF
105

SDLTSQLHIT
115
PGTAYQSFEQ
125
VVNELFRDGV
135
NWGRIVAFFS
145
FGGALCVESV
155

DKEMQVLVSR
165
IAAWMATYLN
175
DHLEPWIQEN
185
GGWDTFVELY
195
GN
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B50 or .B502 or .B503 or :3B50;style chemicals stick;color identity;select .A:97 or .A:101 or .A:104 or .A:105 or .A:108 or .A:126 or .A:129 or .A:130 or .A:142 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE97
3.439
TYR101
3.806
ALA104
4.186
PHE105
3.431
LEU108
3.603
VAL126
3.983
Residue
Distance (Å)
GLU129
3.374
LEU130
3.844
ALA142
3.946
SER145
4.002
PHE146
3.672
ALA149
3.897
Ligand Name: 4-[5-Butyl-3-(Hydroxymethyl)-1-Phenyl-1h-Pyrazol-4-Yl]-3-(3,4-Dihydroisoquinolin-2(1h)-Ylcarbonyl)-N-{[2-(Trimethylsilyl)ethyl]sulfonyl}benzamide Ligand Info
Structure Description Crystal structure of Bcl-Xl complex with 4-(5-butyl-3-(hydroxymethyl)-1-phenyl-1h-pyrazol-4-yl)-3-(3,4-dihydro-2(1h)-isoquinolinylcarbonyl)-n-((2-(trimethylsilyl)ethyl)sulfonyl)benzamide PDB:4EHR
Method X-ray diffraction Resolution 2.09 Å Mutation No [12]
PDB Sequence
SQSNRELVVD
11
FLSYKLSQKG
21
YSWSQSEAVK
87
QALREAGDEF
97
ELRYRRAFSD
107

LTSQLHITPG
117
TAYQSFEQVV
127
NELFRDGVNW
137
GRIVAFFSFG
147
GALCVESVDK
157

EMQVLVSRIA
167
AWMATYLNDH
177
LEPWIQENGG
187
WDTFVELYG
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0Q5 or .0Q52 or .0Q53 or :30Q5;style chemicals stick;color identity;select .A:93 or .A:96 or .A:97 or .A:100 or .A:101 or .A:104 or .A:105 or .A:108 or .A:126 or .A:129 or .A:130 or .A:136 or .A:138 or .A:139 or .A:141 or .A:142 or .A:146 or .A:195; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA93
3.917
GLU96
3.953
PHE97
3.662
ARG100
3.489
TYR101
2.776
ALA104
3.495
PHE105
3.640
LEU108
3.772
VAL126
3.835
Residue
Distance (Å)
GLU129
3.669
LEU130
2.836
ASN136
4.664
GLY138
3.191
ARG139
3.016
VAL141
3.764
ALA142
3.988
PHE146
3.649
TYR195
4.020
Ligand Name: N-(6-{4-[(4'-Chlorobiphenyl-2-Yl)methyl]piperazin-1-Yl}-1,1-Dioxido-1,2-Benzothiazol-3-Yl)-4-{[(2r)-4-(Dimethylamino)-1-(Phenylsulfanyl)butan-2-Yl]amino}-3-Nitrobenzenesulfonamide Ligand Info
Structure Description Crystal Structure of human Bcl-2 in complex with a small molecule inhibitor targeting Bcl-2 BH3 domain interactions PDB:4IEH
Method X-ray diffraction Resolution 2.10 Å Mutation No [13]
PDB Sequence
YDNREIVMKY
18
IHYKLSQRGY
28
EWDSEVVHLT
55
LRQAGDDFSR
65
RYRRDFAEMS
75

SQLHLTPFTA
85
RGRFATVVEE
95
LFRDGVNWGR
105
IVAFFEFGGV
115
MCVESVNREM
125

SPLVDNIALW
135
MTEYLNRHLH
145
TWIQDNGGWD
155
AFVELYGP
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1E9 or .1E92 or .1E93 or :31E9;style chemicals stick;color identity;select .A:58 or .A:59 or .A:62 or .A:63 or .A:66 or .A:67 or .A:70 or .A:71 or .A:74 or .A:92 or .A:95 or .A:96 or .A:102 or .A:103 or .A:104 or .A:105 or .A:107 or .A:108 or .A:111 or .A:112 or .A:115 or .A:157 or .A:161; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLN58
4.921
ALA59
3.438
ASP62
3.570
PHE63
3.719
ARG66
2.980
TYR67
3.228
ASP70
3.799
PHE71
3.465
MET74
3.082
VAL92
3.736
GLU95
3.810
LEU96
3.820
Residue
Distance (Å)
ASN102
3.954
TRP103
3.761
GLY104
3.290
ARG105
3.603
VAL107
3.498
ALA108
3.367
GLU111
4.032
PHE112
3.767
VAL115
3.799
PHE157
3.620
TYR161
3.259
Ligand Name: N,N-Dibutyl-4-Chloranyl-1-[2-(3,4-Dihydro-1h-Isoquinolin-2-Ylcarbonyl)-4-[(7-Iodanylnaphthalen-2-Yl)sulfonylcarbamoyl]phenyl]-5-Methyl-Pyrazole-3-Carboxamide Ligand Info
Structure Description HUMAN BCL-2 WITH PHENYLACYLSULFONAMIDE INHIBITOR PDB:4AQ3
Method X-ray diffraction Resolution 2.40 Å Mutation Yes [14]
PDB Sequence
YDNREIVMKY
18
IHYKLSQRGY
28
EWDVVHLALR
57
QAGDDFSRRY
67
RGDFAEMSSQ
77

LHLTPFTARG
87
RFATVVEELF
97
RDGVNWGRIV
107
AFFEFGGVMC
117
VESVNREMSP
127

LVDNIALWMT
137
EYLNRHLHTW
147
IQDNGGWDAF
157
VELYG
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .398 or .3982 or .3983 or :3398;style chemicals stick;color identity;select .A:59 or .A:62 or .A:63 or .A:66 or .A:67 or .A:70 or .A:71 or .A:74 or .A:91 or .A:92 or .A:95 or .A:96 or .A:102 or .A:103 or .A:104 or .A:105 or .A:107 or .A:108 or .A:112 or .A:157 or .A:160 or .A:161; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA59
4.005
ASP62
4.406
PHE63
3.733
ARG66
4.064
TYR67
2.791
ASP70
3.531
PHE71
3.908
MET74
3.256
THR91
4.583
VAL92
3.771
GLU95
3.352
Residue
Distance (Å)
LEU96
3.689
ASN102
4.983
TRP103
4.632
GLY104
3.909
ARG105
3.618
VAL107
4.197
ALA108
3.964
PHE112
3.930
PHE157
4.143
LEU160
3.942
TYR161
3.757
Ligand Name: N-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]carbamoyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-8-carboxamide Ligand Info
Structure Description Crystal structure of BCL-XL in complex with a benzothiazole-based inhibitor PDB:7LH7
Method X-ray diffraction Resolution 1.41 Å Mutation Yes [15]
PDB Sequence
QSNRELVVDF
12
LSYKLSQKGY
22
SASGGGGGGM
83
AAVKQALREA
93
GDEFELRYRR
103

AFSDLTSQLH
113
ITPGTAYQSF
123
EQVVNELFRD
133
GVNWGRIVAF
143
FSFGGALCVE
153

SVDKKMQVLV
163
SRIAAWMATY
173
LNDHLEPWIQ
183
ENGGWATFVE
193
LYGNNAAAES
203

RKGQ
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XZM or .XZM2 or .XZM3 or :3XZM;style chemicals stick;color identity;select .A:93 or .A:96 or .A:97 or .A:101 or .A:102 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:129 or .A:130 or .A:136 or .A:137 or .A:138 or .A:139 or .A:141 or .A:142 or .A:145 or .A:146 or .A:149 or .A:191 or .A:194 or .A:195 or .A:197 or .A:198 or .A:199; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA93
3.717
GLU96
2.783
PHE97
3.535
TYR101
3.537
ARG102
3.172
PHE105
3.583
SER106
2.793
ASP107
3.326
LEU108
3.115
THR109
3.578
GLU129
3.481
LEU130
3.270
ASN136
2.961
TRP137
3.169
Residue
Distance (Å)
GLY138
3.163
ARG139
3.309
VAL141
3.782
ALA142
3.567
SER145
3.253
PHE146
3.455
ALA149
3.954
PHE191
3.347
LEU194
3.747
TYR195
3.305
ASN197
3.305
ASN198
3.627
ALA199
4.933
Ligand Name: 6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxylic acid Ligand Info
Structure Description Crystal structure of Bcl-xL in complex with tetrahydroisoquinoline-pyridine based inhibitors PDB:6VWC
Method X-ray diffraction Resolution 1.60 Å Mutation Yes [16]
PDB Sequence
SQSNRELVVD
11
FLSYKLSQKG
21
YSASGMAAVK
87
QALREAGDEF
97
ELRYRRAFSD
107

LTSQLHITPG
117
TAYQSFEQVV
127
NELFRDGVNW
137
GRIVAFFSFG
147
GALCVESVDK
157

KMQVLVSRIA
167
AWMATYLNDH
177
LEPWIQENGG
187
WATFVELYG
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RQ7 or .RQ72 or .RQ73 or :3RQ7;style chemicals stick;color identity;select .A:93 or .A:96 or .A:97 or .A:101 or .A:102 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:129 or .A:130 or .A:132 or .A:136 or .A:137 or .A:138 or .A:139 or .A:141 or .A:142 or .A:145 or .A:146 or .A:149 or .A:191 or .A:195; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA93
3.487
GLU96
4.851
PHE97
3.675
TYR101
3.750
ARG102
3.279
PHE105
3.383
SER106
2.828
ASP107
3.520
LEU108
3.127
THR109
3.747
GLU129
3.657
LEU130
3.326
Residue
Distance (Å)
ARG132
3.558
ASN136
2.884
TRP137
4.622
GLY138
3.512
ARG139
2.882
VAL141
3.684
ALA142
3.630
SER145
3.248
PHE146
3.450
ALA149
3.548
PHE191
4.755
TYR195
3.492
Ligand Name: 2-[8-(1,3-Benzothiazol-2-Ylcarbamoyl)-3,4-Dihydroisoquinolin-2(1h)-Yl]-5-(3-{4-[3-(Dimethylamino)prop-1-Yn-1-Yl]-2-Fluorophenoxy}propyl)-1,3-Thiazole-4-Carboxylic Acid Ligand Info
Structure Description Discovery of a Potent and Selective BCL-XL Inhibitor That Demonstrates Thrombocytopenia and Inhibits Tumor Growth in Vivo PDB:4QVX
Method X-ray diffraction Resolution 2.10 Å Mutation No [17]
PDB Sequence
SQSNRELVVD
11
FLSYKLSQKG
21
YGMAAVKQAL
90
REAGDEFELR
100
YRRAFSDLTS
110

QLHITPGTAY
120
QSFEQVVNEL
130
FRDGVNWGRI
140
VAFFSFGGAL
150
CVESVDKKMQ
160

VLVSRIAAWM
170
ATYLNDHLEP
180
WIQENGGWAT
190
FVELYG
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3CQ or .3CQ2 or .3CQ3 or :33CQ;style chemicals stick;color identity;select .A:92 or .A:93 or .A:96 or .A:97 or .A:101 or .A:102 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:129 or .A:130 or .A:132 or .A:136 or .A:138 or .A:139 or .A:141 or .A:142 or .A:145 or .A:146 or .A:149 or .A:194 or .A:195; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU92
4.708
ALA93
3.652
GLU96
3.506
PHE97
3.007
TYR101
3.434
ARG102
3.491
PHE105
3.313
SER106
2.743
ASP107
3.461
LEU108
3.074
THR109
3.903
GLU129
4.130
Residue
Distance (Å)
LEU130
3.608
ARG132
3.801
ASN136
2.914
GLY138
3.418
ARG139
3.061
VAL141
3.319
ALA142
3.524
SER145
3.169
PHE146
3.452
ALA149
3.771
LEU194
4.517
TYR195
3.318
Ligand Name: 6-[(8E)-8-{2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]hydrazinylidene}-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(2-phenylethoxy)pyridine-2-carboxylic acid Ligand Info
Structure Description Crystal structure of BCL-XL in complex with COMPOUND 1620116, CRYSTAL FORM 1 PDB:7JGW
Method X-ray diffraction Resolution 1.30 Å Mutation No [18]
PDB Sequence
GPLGSMSQSN
5
RELVVDFLSY
15
KLSQKGYSWS
25
QMAAVKQALR
91
EAGDEFELRY
101

RRAFSDLTSQ
111
LHITPGTAYQ
121
SFEQVVNELF
131
RDGVNWGRIV
141
AFFSFGGALC
151

VESVDKEMQV
161
LVSRIAAWMA
171
TYLNDHLEPW
181
IQENGGWDTF
191
VELYG
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V9S or .V9S2 or .V9S3 or :3V9S;style chemicals stick;color identity;select .A:93 or .A:96 or .A:97 or .A:101 or .A:102 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:129 or .A:130 or .A:136 or .A:138 or .A:139 or .A:141 or .A:142 or .A:145 or .A:146 or .A:149 or .A:153 or .A:195; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA93
3.437
GLU96
4.089
PHE97
3.538
TYR101
3.574
ARG102
2.921
PHE105
3.457
SER106
2.831
ASP107
3.130
LEU108
3.387
THR109
3.709
GLU129
3.748
Residue
Distance (Å)
LEU130
3.272
ASN136
3.177
GLY138
3.435
ARG139
2.934
VAL141
4.103
ALA142
3.571
SER145
3.739
PHE146
3.616
ALA149
3.496
GLU153
4.376
TYR195
3.469
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: 2-[8-(1,3-Benzothiazol-2-Ylcarbamoyl)-3,4-Dihydroisoquinolin-2(1h)-Yl]-5-{3-[4-(1h-Pyrazolo[3,4-D]pyrimidin-1-Yl)phenoxy]propyl}-1,3-Thiazole-4-Carboxylic Acid Ligand Info
Structure Description Bcl-xL in complex with inhibitor (Compound 10) PDB:4TUH
Method X-ray diffraction Resolution 1.80 Å Mutation No [19]
PDB Sequence
PLGSMSQSNR
6
ELVVDFLSYK
16
LSQKGYSWSQ
26
MAAVKQALRE
92
AGDEFELRYR
102

RAFSDLTSQL
112
HITPGTAYQS
122
FEQVVNELFR
132
DGVNWGRIVA
142
FFSFGGALCV
152

ESVDKEMQVL
162
VSRIAAWMAT
172
YLNDHLEPWI
182
QENGGWDTFV
192
ELYG
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .38H or .38H2 or .38H3 or :338H;style chemicals stick;color identity;select .A:92 or .A:93 or .A:96 or .A:97 or .A:101 or .A:102 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:111 or .A:129 or .A:130 or .A:136 or .A:138 or .A:139 or .A:141 or .A:142 or .A:145 or .A:146 or .A:149 or .A:194 or .A:195 or .A:196; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU92
4.334
ALA93
3.346
GLU96
3.415
PHE97
3.515
TYR101
3.450
ARG102
3.209
PHE105
3.413
SER106
2.882
ASP107
3.396
LEU108
2.982
THR109
3.710
GLN111
4.510
GLU129
3.844
Residue
Distance (Å)
LEU130
3.325
ASN136
2.984
GLY138
3.515
ARG139
3.031
VAL141
4.152
ALA142
3.616
SER145
3.373
PHE146
3.541
ALA149
3.631
LEU194
3.703
TYR195
3.398
GLY196
4.900
Ligand Name: (R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid Ligand Info
Structure Description Crystal structure of BCL-XL bound to compound 8: (R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid PDB:6UVC
Method X-ray diffraction Resolution 1.90 Å Mutation No [20]
PDB Sequence
SQSNRELVVD
11
FLSYKLSQKG
21
YSWSQMAAVK
87
QALREAGDEF
97
ELRYRRAFSD
107

LTSQLHITPG
117
TAYQSFEQVV
127
NELFRDGVNW
137
GRIVAFFSFG
147
GALCVESVDK
157

EMQVLVSRIA
167
AWMATYLNDH
177
LEPWIQENGG
187
WDTFVELYGN
197
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XOY or .XOY2 or .XOY3 or :3XOY;style chemicals stick;color identity;select .A:93 or .A:96 or .A:97 or .A:100 or .A:101 or .A:104 or .A:105 or .A:108 or .A:126 or .A:129 or .A:130 or .A:136 or .A:137 or .A:138 or .A:139 or .A:141 or .A:142 or .A:145 or .A:146 or .A:149 or .A:191 or .A:194 or .A:195; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA93
3.408
GLU96
3.964
PHE97
3.714
ARG100
4.402
TYR101
3.524
ALA104
3.606
PHE105
3.675
LEU108
3.463
VAL126
3.762
GLU129
3.591
LEU130
3.771
ASN136
3.787
Residue
Distance (Å)
TRP137
3.597
GLY138
3.431
ARG139
3.744
VAL141
4.023
ALA142
3.324
SER145
3.813
PHE146
3.658
ALA149
4.662
PHE191
3.575
LEU194
4.184
TYR195
3.830
Ligand Name: 4-[4-(Biphenyl-3-Ylmethyl)piperazin-1-Yl]-N-{[4-({(1r)-3-(Dimethylamino)-1-[(Phenylsulfanyl)methyl]propyl}amino)-3-Nitrophenyl]sulfonyl}benzamide Ligand Info
Structure Description Crystal structure of BCL-XL in complex with W1191542 PDB:3INQ
Method X-ray diffraction Resolution 2.00 Å Mutation No [21]
PDB Sequence
QSNRELVVDF
12
LSYKLSQKGY
22
SWSQMAAVKQ
88
ALREAGDEFE
98
LRYRRAFSDL
108

TSQLHITPGT
118
AYQSFEQVVN
128
ELFRDGVNWG
138
RIVAFFSFGG
148
ALCVESVDKE
158

MQVLVSRIAA
168
WMATYLNDHL
178
EPWIQENGGW
188
DTFVELYG
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X0J or .X0J2 or .X0J3 or :3X0J;style chemicals stick;color identity;select .A:93 or .A:96 or .A:97 or .A:100 or .A:101 or .A:104 or .A:108 or .A:111 or .A:129 or .A:130 or .A:132 or .A:133 or .A:136 or .A:137 or .A:138 or .A:139 or .A:141 or .A:142 or .A:191 or .A:195; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA93
3.520
GLU96
2.632
PHE97
3.597
ARG100
3.788
TYR101
3.551
ALA104
4.149
LEU108
3.224
GLN111
4.620
GLU129
3.099
LEU130
3.739
Residue
Distance (Å)
ARG132
3.542
ASP133
4.329
ASN136
3.569
TRP137
3.580
GLY138
3.106
ARG139
3.769
VAL141
3.450
ALA142
4.252
PHE191
3.408
TYR195
3.256
Ligand Name: 5-[3-[4-(Aminomethyl)phenoxy]propyl]-2-[(8e)-8-(1,3-Benzothiazol-2-Ylhydrazinylidene)-6,7-Dihydro-5h-Naphthalen-2-Yl]-1,3-Thiazole-4-Carboxylic Acid Ligand Info
Structure Description Crystal structure of BCL-XL in complex with inhibitor (WEHI-539) PDB:3ZLR
Method X-ray diffraction Resolution 2.03 Å Mutation No [6]
PDB Sequence
GPLGSMSQSN
5
RELVVDFLSY
15
KLSQKGYSWS
25
QMAAVKQALR
91
EAGDEFELRY
101

RRAFSDLTSQ
111
LHITPGTAYQ
121
SFEQVVNELF
131
RDGVNWGRIV
141
AFFSFGGALC
151

VESVDKEMQV
161
LVSRIAAWMA
171
TYLNDHLEPW
181
IQENGGWDTF
191
VELYGN
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X0B or .X0B2 or .X0B3 or :3X0B;style chemicals stick;color identity;select .A:93 or .A:96 or .A:97 or .A:101 or .A:102 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:129 or .A:130 or .A:132 or .A:136 or .A:138 or .A:139 or .A:141 or .A:142 or .A:145 or .A:146 or .A:149 or .A:195; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA93
3.720
GLU96
3.768
PHE97
3.608
TYR101
3.315
ARG102
3.323
PHE105
3.278
SER106
2.814
ASP107
3.519
LEU108
2.999
THR109
3.867
GLU129
3.503
Residue
Distance (Å)
LEU130
3.542
ARG132
3.375
ASN136
3.042
GLY138
3.303
ARG139
2.884
VAL141
4.394
ALA142
3.709
SER145
3.499
PHE146
3.447
ALA149
3.660
TYR195
3.920
Ligand Name: (R)-2-(3-(3-((2,4-Difluoropenyl)ethynyl)benzoyl)-3-propylureido)-3-(isobutylthio) propanoic acid Ligand Info
Structure Description Crystal structure of Bcl-xL in complex with benzoylurea compound (39b) PDB:4C52
Method X-ray diffraction Resolution 2.05 Å Mutation No [22]
PDB Sequence
GPLGSMSQSN
5
RELVVDFLSY
15
KLSQKGYSWS
25
QMAAVKQALR
91
EAGDEFELRY
101

RRAFSDLTSQ
111
LHITPGTAYQ
121
SFEQVVNELF
131
RDGVNWGRIV
141
AFFSFGGALC
151

VESVDKEMQV
161
LVSRIAAWMA
171
TYLNDHLEPW
181
IQENGGWDTF
191
VELYG
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X0D or .X0D2 or .X0D3 or :3X0D;style chemicals stick;color identity;select .A:97 or .A:101 or .A:104 or .A:108 or .A:111 or .A:112 or .A:114 or .A:123 or .A:126 or .A:127 or .A:129 or .A:130 or .A:138 or .A:139 or .A:142 or .A:143 or .A:146 or .A:147 or .A:150 or .A:166 or .A:170; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE97
3.717
TYR101
3.244
ALA104
3.325
LEU108
3.725
GLN111
3.761
LEU112
3.543
ILE114
4.750
PHE123
3.161
VAL126
3.521
VAL127
3.530
GLU129
3.847
Residue
Distance (Å)
LEU130
3.536
GLY138
4.450
ARG139
4.928
ALA142
4.123
PHE143
3.368
PHE146
3.471
GLY147
3.376
LEU150
3.405
ILE166
4.288
MET170
3.759
Ligand Name: (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)propanoic acid Ligand Info
Structure Description Crystal structure of BCL-XL bound to compound 13: (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)propanoic acid PDB:6UVG
Method X-ray diffraction Resolution 2.10 Å Mutation No [20]
PDB Sequence
PLGSMSQSNR
6
ELVVDFLSYK
16
LSQKGYSWSQ
26
MAAVKQALRE
92
AGDEFELRYR
102

RAFSDLTSQL
112
HITPGTAYQS
122
FEQVVNELFR
132
DGVNWGRIVA
142
FFSFGGALCV
152

ESVDKEMQVL
162
VSRIAAWMAT
172
YLNDHLEPWI
182
QENGGWDTFV
192
ELYGN
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QHP or .QHP2 or .QHP3 or :3QHP;style chemicals stick;color identity;select .A:93 or .A:96 or .A:97 or .A:100 or .A:101 or .A:104 or .A:105 or .A:108 or .A:130 or .A:136 or .A:137 or .A:138 or .A:139 or .A:141 or .A:142 or .A:191 or .A:194 or .A:195; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA93
3.364
GLU96
3.957
PHE97
3.560
ARG100
4.027
TYR101
3.372
ALA104
3.433
PHE105
3.640
LEU108
3.856
LEU130
3.633
Residue
Distance (Å)
ASN136
3.117
TRP137
3.852
GLY138
2.869
ARG139
3.848
VAL141
4.263
ALA142
3.848
PHE191
3.739
LEU194
3.674
TYR195
3.808
Ligand Name: (2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid Ligand Info
Structure Description Crystal structure of BCL-XL bound to compound 2: (2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid PDB:6UVD
Method X-ray diffraction Resolution 2.15 Å Mutation No [20]
PDB Sequence
PLGSMSQSNR
6
ELVVDFLSYK
16
LSQKGYSWSQ
26
MAAVKQALRE
92
AGDEFELRYR
102

RAFSDLTSQL
112
HITPGTAYQS
122
FEQVVNELFR
132
DGVNWGRIVA
142
FFSFGGALCV
152

ESVDKEMQVL
162
VSRIAAWMAT
172
YLNDHLEPWI
182
QENGGWDTFV
192
ELYGN
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XOU or .XOU2 or .XOU3 or :3XOU;style chemicals stick;color identity;select .A:93 or .A:96 or .A:97 or .A:100 or .A:101 or .A:104 or .A:105 or .A:108 or .A:130 or .A:136 or .A:137 or .A:138 or .A:139 or .A:141 or .A:142 or .A:191 or .A:194 or .A:195; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA93
3.254
GLU96
3.838
PHE97
3.481
ARG100
3.544
TYR101
3.566
ALA104
3.481
PHE105
3.595
LEU108
3.801
LEU130
3.795
Residue
Distance (Å)
ASN136
3.086
TRP137
3.645
GLY138
3.240
ARG139
3.339
VAL141
3.848
ALA142
3.602
PHE191
3.677
LEU194
4.073
TYR195
3.719
Ligand Name: (R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid Ligand Info
Structure Description Crystal structure of BCL-XL bound to compound 15: (R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid PDB:6UVH
Method X-ray diffraction Resolution 2.19 Å Mutation No [20]
PDB Sequence
SMSQSNRELV
9
VDFLSYKLSQ
19
KGYSWSQMAA
85
VKQALREAGD
95
EFELRYRRAF
105

SDLTSQLHIT
115
PGTAYQSFEQ
125
VVNELFRDGV
135
NWGRIVAFFS
145
FGGALCVESV
155

DKEMQVLVSR
165
IAAWMATYLN
175
DHLEPWIQEN
185
GGWDTFVELY
195
G
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QHJ or .QHJ2 or .QHJ3 or :3QHJ;style chemicals stick;color identity;select .A:93 or .A:96 or .A:97 or .A:100 or .A:101 or .A:104 or .A:105 or .A:108 or .A:126 or .A:129 or .A:130 or .A:136 or .A:137 or .A:138 or .A:139 or .A:141 or .A:142 or .A:145 or .A:146 or .A:191 or .A:194 or .A:195; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA93
3.232
GLU96
4.107
PHE97
3.868
ARG100
4.462
TYR101
3.423
ALA104
3.697
PHE105
3.142
LEU108
3.588
VAL126
3.851
GLU129
4.092
LEU130
3.576
Residue
Distance (Å)
ASN136
3.445
TRP137
4.097
GLY138
2.988
ARG139
3.358
VAL141
4.034
ALA142
3.448
SER145
3.430
PHE146
3.970
PHE191
3.459
LEU194
3.945
TYR195
4.098
Ligand Name: (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid Ligand Info
Structure Description Crystal structure of BCL-XL bound to compound 12: (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid PDB:6UVF
Method X-ray diffraction Resolution 2.24 Å Mutation No [20]
PDB Sequence
GPLGSMSQSN
5
RELVVDFLSY
15
KLSQKGYSWS
25
QMAAVKQALR
91
EAGDEFELRY
101

RRAFSDLTSQ
111
LHITPGTAYQ
121
SFEQVVNELF
131
RDGVNWGRIV
141
AFFSFGGALC
151

VESVDKEMQV
161
LVSRIAAWMA
171
TYLNDHLEPW
181
IQENGGWDTF
191
VELYG
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QHS or .QHS2 or .QHS3 or :3QHS;style chemicals stick;color identity;select .A:93 or .A:96 or .A:97 or .A:100 or .A:101 or .A:104 or .A:105 or .A:108 or .A:130 or .A:136 or .A:137 or .A:138 or .A:139 or .A:141 or .A:142 or .A:191 or .A:194 or .A:195; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA93
3.425
GLU96
3.732
PHE97
3.425
ARG100
3.721
TYR101
3.341
ALA104
3.498
PHE105
3.468
LEU108
4.052
LEU130
3.821
Residue
Distance (Å)
ASN136
2.904
TRP137
4.016
GLY138
3.053
ARG139
3.550
VAL141
4.322
ALA142
4.017
PHE191
4.048
LEU194
4.404
TYR195
3.947
Ligand Name: (R)-3-(4-Bromobenzylthio)-2-(3-(3-((2,4-Difluorophenyl)ethynyl)benzoyl)-3-Propylureido)propanoic Acid Ligand Info
Structure Description Crystal structure of Bcl-xL in complex with benzoylurea compound (42) PDB:4C5D
Method X-ray diffraction Resolution 2.30 Å Mutation No [22]
PDB Sequence
GPLGSMSQSN
5
RELVVDFLSY
15
KLSQKGYSWS
25
QMAAVKQALR
91
EAGDEFELRY
101

RRAFSDLTSQ
111
LHITPGTAYQ
121
SFEQVVNELF
131
RDGVNWGRIV
141
AFFSFGGALC
151

VESVDKEMQV
161
LVSRIAAWMA
171
TYLNDHLEPW
181
IQENGGWDTF
191
VELYG
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X0R or .X0R2 or .X0R3 or :3X0R;style chemicals stick;color identity;select .A:97 or .A:101 or .A:104 or .A:108 or .A:111 or .A:112 or .A:114 or .A:123 or .A:126 or .A:127 or .A:129 or .A:130 or .A:136 or .A:138 or .A:139 or .A:142 or .A:143 or .A:146 or .A:147 or .A:150 or .A:166 or .A:170; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE97
3.587
TYR101
3.850
ALA104
3.742
LEU108
3.825
GLN111
3.427
LEU112
3.469
ILE114
4.717
PHE123
3.068
VAL126
3.381
VAL127
3.810
GLU129
3.878
Residue
Distance (Å)
LEU130
3.506
ASN136
4.904
GLY138
3.862
ARG139
3.307
ALA142
3.844
PHE143
3.278
PHE146
3.505
GLY147
3.411
LEU150
3.293
ILE166
4.231
MET170
3.509
Ligand Name: (R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid Ligand Info
Structure Description Crystal structure of BCL-XL bound to compound 7: (R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid PDB:6UVE
Method X-ray diffraction Resolution 2.87 Å Mutation No [20]
PDB Sequence
SMSQSNRELV
9
VDFLSYKLSQ
19
KGYSWSQMAA
85
VKQALREAGD
95
EFELRYRRAH
113

ITPGTAYQSF
123
EQVVNELFRD
133
GVNWGRIVAF
143
FSFGGALCVE
153
SVDKEMQVLV
163

SRIAAWMATY
173
LNDHLEPWIQ
183
ENGGWDTFVE
193
LYG
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QHV or .QHV2 or .QHV3 or :3QHV;style chemicals stick;color identity;select .A:93 or .A:96 or .A:97 or .A:101 or .A:104 or .A:126 or .A:129 or .A:130 or .A:136 or .A:137 or .A:138 or .A:139 or .A:141 or .A:142 or .A:145 or .A:146 or .A:149 or .A:191 or .A:194 or .A:195; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA93
3.342
GLU96
3.402
PHE97
3.505
TYR101
3.337
ALA104
3.830
VAL126
3.389
GLU129
4.011
LEU130
3.601
ASN136
3.520
TRP137
3.714
Residue
Distance (Å)
GLY138
3.447
ARG139
3.688
VAL141
3.689
ALA142
3.387
SER145
3.699
PHE146
3.541
ALA149
3.843
PHE191
3.396
LEU194
4.532
TYR195
3.575
Ligand Name: 4-(4-Benzyl-4-Methoxypiperidin-1-Yl)-N-[(4-{[1,1-Dimethyl-2-(Phenylthio)ethyl]amino}-3-Nitrophenyl)sulfonyl]benzamide Ligand Info
Structure Description Solution structure of the anti-apoptotic protein Bcl-xL in complex with an acyl-sulfonamide-based ligand PDB:2O2M
Method Solution NMR Resolution N.A. Mutation No [23]
PDB Sequence
SQSNRELVVD
15
FLSYKLSQKG
25
YSAGGGGGGG
35
GMAAVKQALR
95
EAGDEFELRY
105

RRAFSDLTSQ
115
LHITPGTAYQ
125
SFEQVVNELF
135
RDGVNWGRIV
145
AFFSFGGALC
155

VESVDKEMQV
165
LVSRIAAWMA
175
TYLNDHLEPW
185
IQENGGWDTF
195
VELYG
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LI0 or .LI02 or .LI03 or :3LI0;style chemicals stick;color identity;select .A:97 or .A:98 or .A:100 or .A:101 or .A:104 or .A:105 or .A:108 or .A:109 or .A:112 or .A:130 or .A:133 or .A:134 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:146 or .A:195 or .A:198 or .A:199 or .A:200; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA97
2.431
GLY98
4.668
GLU100
3.069
PHE101
2.650
ARG104
3.456
TYR105
2.235
ALA108
2.538
PHE109
2.454
LEU112
1.900
VAL130
4.786
GLU133
2.897
LEU134
2.169
Residue
Distance (Å)
ASN140
2.483
TRP141
2.578
GLY142
1.686
ARG143
1.638
ILE144
4.822
VAL145
1.875
ALA146
4.416
PHE195
2.344
LEU198
4.329
TYR199
1.862
GLY200
4.882
Ligand Name: 4-[4-(Biphenyl-2-Ylmethyl)piperazin-1-Yl]-N-[(4-{[1,1-Dimethyl-2-(Phenylthio)ethyl]amino}-3-Nitrophenyl)sulfonyl]benzamide Ligand Info
Structure Description Solution structure of the anti-apoptotic protein Bcl-xL in complex with an acyl-sulfonamide-based ligand PDB:2O2N
Method Solution NMR Resolution N.A. Mutation No [23]
PDB Sequence
SQSNRELVVD
15
FLSYKLSQKG
25
YSAGGGGGGG
35
GMAAVKQALR
95
EAGDEFELRY
105

RRAFSDLTSQ
115
LHITPGTAYQ
125
SFEQVVNELF
135
RDGVNWGRIV
145
AFFSFGGALC
155

VESVDKEMQV
165
LVSRIAAWMA
175
TYLNDHLEPW
185
IQENGGWDTF
195
VELYG
Click to Show 3D Structure of This Binding Site
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Residue
Distance (Å)
ALA97
3.105
GLU100
2.680
PHE101
1.927
ARG104
3.584
TYR105
2.072
ARG107
4.752
ALA108
2.142
PHE109
3.272
LEU112
2.088
THR113
4.584
GLN115
4.509
VAL130
2.194
VAL131
4.165
Residue
Distance (Å)
GLU133
2.871
LEU134
1.880
PHE135
4.595
ASN140
3.147
TRP141
3.377
GLY142
1.708
ARG143
1.694
VAL145
2.807
ALA146
3.175
SER149
4.398
PHE150
2.860
PHE195
3.187
TYR199
2.520
References  Top
REF 1 Structures of BCL-2 in complex with venetoclax reveal the molecular basis of resistance mutations. Nat Commun. 2019 Jun 3;10(1):2385.
REF 2 An inhibitor of Bcl-2 family proteins induces regression of solid tumours. Nature. 2005 Jun 2;435(7042):677-81.
REF 3 Crystal structure of ABT-737 complexed with Bcl-xL: implications for selectivity of antagonists of the Bcl-2 family. Cell Death Differ. 2007 Sep;14(9):1711-3.
REF 4 NMR solution structure of a photoswitchable apoptosis activating Bak peptide bound to Bcl-xL. J Am Chem Soc. 2012 May 9;134(18):7644-7.
REF 5 Quinazoline sulfonamides as dual binders of the proteins B-cell lymphoma 2 and B-cell lymphoma extra long with potent proapoptotic cell-based activity. J Med Chem. 2011 Mar 24;54(6):1914-26.
REF 6 Structure-guided design of a selective BCL-X(L) inhibitor. Nat Chem Biol. 2013 Jun;9(6):390-7.
REF 7 Discovery and optimization of covalent Bcl-xL antagonists. Bioorg Med Chem Lett. 2019 Dec 1;29(23):126682.
REF 8 Discovery of potent Mcl-1/Bcl-xL dual inhibitors by using a hybridization strategy based on structural analysis of target proteins. J Med Chem. 2013 Dec 12;56(23):9635-45.
REF 9 Structure-based design of a new class of potent Bcl-2/Bcl-xL inhibitors
REF 10 S55746 is a novel orally active BCL-2 selective and potent inhibitor that impairs hematological tumor growth. Oncotarget. 2018 Apr 13;9(28):20075-20088.
REF 11 Design of Bcl-2 and Bcl-xL inhibitors with subnanomolar binding affinities based upon a new scaffold. J Med Chem. 2012 May 24;55(10):4664-82.
REF 12 Pyrazole and pyrimidine phenylacylsulfonamides as dual Bcl-2/Bcl-xL antagonists. Bioorg Med Chem Lett. 2012 Jun 15;22(12):3951-6.
REF 13 The role of the acidity of N-heteroaryl sulfonamides as inhibitors of bcl-2 family protein-protein interactions. ACS Med Chem Lett. 2013 Jan 4;4(2):186-90.
REF 14 Identification of a phenylacylsulfonamide series of dual Bcl-2/Bcl-xL antagonists. Bioorg Med Chem Lett. 2012 Jun 15;22(12):3946-50.
REF 15 Structure-Based Design of A-1293102, a Potent and Selective BCL-XL Inhibitor. doi:10.1021/acsmedchemlett.1c00162.
REF 16 Discovery of A-1331852, a First-in-Class, Potent, and Orally-Bioavailable BCL-X(L) Inhibitor. ACS Med Chem Lett. 2020 Mar 30;11(10):1829-1836.
REF 17 Discovery of a Potent and Selective BCL-XL Inhibitor with in Vivo Activity. ACS Med Chem Lett. 2014 Aug 26;5(10):1088-93.
REF 18 Optimization of Benzothiazole and Thiazole Hydrazones as Inhibitors of Schistosome BCL-2. ACS Infect Dis. 2021 May 14;7(5):1143-1163.
REF 19 Structure-Guided Rescaffolding of Selective Antagonists of BCL-XL. ACS Med Chem Lett. 2014 Mar 21;5(6):662-7.
REF 20 Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X(L) and BCL-2. J Med Chem. 2021 May 13;64(9):5447-5469.
REF 21 Conformational changes in Bcl-2 pro-survival proteins determine their capacity to bind ligands. J Biol Chem. 2009 Oct 30;284(44):30508-17.
REF 22 De-novo designed library of benzoylureas as inhibitors of BCL-XL: synthesis, structural and biochemical characterization. J Med Chem. 2014 Feb 27;57(4):1323-43.
REF 23 Studies leading to potent, dual inhibitors of Bcl-2 and Bcl-xL. J Med Chem. 2007 Feb 22;50(4):641-62.

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