Binding Site Information of Target
Target General Information | Top | ||||
---|---|---|---|---|---|
Target ID | T59537 | Target Info | |||
Target Name | Membrane-associated kinase (PKMYT1) | ||||
Synonyms | Myt1 kinase; Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase; MYT1 | ||||
Target Type | Literature-reported Target | ||||
Gene Name | PKMYT1 | ||||
Biochemical Class | Kinase | ||||
UniProt ID |
Drug Binding Sites of Target | Top | |||||
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Ligand Name: Bosutinib | Ligand Info | |||||
Structure Description | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH BOSUTINIB | PDB:5VCY | ||||
Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | No | [1] |
PDB Sequence |
DLGTENLYFQ
-2 LQPRRVSFRG86 EASETLQSPG96 YDPSRPESFF106 QQSFQRLSRL116 GHGSYGEVFK 126 VRSKEDGRLY136 AVKRSMSPFR146 GPKDRARKLA156 EVGSHEKVGQ166 HPCCVRLEQA 176 WEEGGILYLQ186 TELCGPSLQQ196 HCEAWGASLP206 EAQVWGYLRD216 TLLALAHLHS 226 QGLVHLDVKP236 ANIFLGPRGR246 CKLGDFGLLV256 ELGTAGAGEV266 QEGDPRYMAP 276 ELLQGSYGTA286 ADVFSLGLTI296 LEVACNMELP306 HGGEGWQQLR316 QGYLPPEFTA 326 GLSSELRSVL336 VMMLEPDPKL346 RATAEALLAL356 PVLRQP
|
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SER114
4.935
LEU116
2.510
GLY117
3.564
VAL124
2.503
PHE125
4.699
LYS126
4.260
ALA137
2.477
VAL138
2.455
LYS139
2.352
GLU157
3.005
HIS161
4.250
VAL171
2.762
LEU185
2.260
GLN186
3.094
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Ligand Name: Dasatinib | Ligand Info | |||||
Structure Description | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH Dasatinib | PDB:5VCV | ||||
Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | No | [1] |
PDB Sequence |
MHQLQPRRVS
83 FRGEASETLQ93 SPGYDPSRPE103 SFFQQSFQRL113 SRLGHGSYGE123 VFKVRSKEDG 133 RLYAVKRSMS143 PFRGPKDRAR153 KLAEVGSHEK163 VGQHPCCVRL173 EQAWEEGGIL 183 YLQTELCGPS193 LQQHCEAWGA203 SLPEAQVWGY213 LRDTLLALAH223 LHSQGLVHLD 233 VKPANIFLGP243 RGRCKLGDFG253 LLVELGAGAG264 EVQEGDPRYM274 APELLQGSYG 284 TAADVFSLGL294 TILEVACNME304 LPHGGEGWQQ314 LRQGYLPPEF324 TAGLSSELRS 334 VLVMMLEPDP344 KLRATAEALL354 ALPVLRQ
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|
LEU116
2.472
GLY117
3.769
VAL124
2.566
LYS126
4.724
ALA137
2.752
VAL138
3.090
LYS139
2.338
GLU157
2.617
HIS161
3.336
VAL171
3.185
LEU185
2.532
GLN186
3.936
|
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Ligand Name: PHA-848125 | Ligand Info | |||||
Structure Description | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH PHA-848125 | PDB:5VD1 | ||||
Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [1] |
PDB Sequence |
LGTENLYFQS
-2 LQPRRVSFRG86 EASETLQSPG96 YDPSRPESFF106 QQSFQRLSRL116 GHGSYGEVFK 126 VRSKEDGRLY136 AVKRSMSPFR146 GPKDRARKLA156 EVGSHEKVGQ166 HPCCVRLEQA 176 WEEGGILYLQ186 TELCGPSLQQ196 HCEAWGASLP206 EAQVWGYLRD216 TLLALAHLHS 226 QGLVHLDVKP236 ANIFLGPRGR246 CKLGDFGLLV256 ELGTAGAGEV266 QEGDPRYMAP 276 ELLQGSYGTA286 ADVFSLGLTI296 LEVACNMELP306 HGGEGWQQLR316 QGYLPPEFTA 326 GLSSELRSVL336 VMMLEPDPKL346 RATAEALLAL356 PVLRQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P48 or .P482 or .P483 or :3P48;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:121 or .A:124 or .A:137 or .A:139 or .A:157 or .A:161 or .A:171 or .A:185 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:196 or .A:238 or .A:240 or .A:250 or .A:251; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG115
4.209
LEU116
2.566
GLY117
2.587
TYR121
2.659
VAL124
2.634
ALA137
2.928
LYS139
2.153
GLU157
4.727
HIS161
4.798
VAL171
2.940
LEU185
4.920
THR187
2.611
|
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Ligand Name: Saracatinib | Ligand Info | |||||
Structure Description | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN (de-phosphorylated) IN COMPLEX WITH SARACATINIB | PDB:5VD3 | ||||
Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
PDB Sequence |
DLGTENLYFQ
-2 QPRRVSFRGE87 ASETLQSPGY97 DPSRPESFFQ107 QSFQRLSRLG117 HGSYGEVFKV 127 RSKEDGRLYA137 VKRSMSPFRG147 PKDRARKLAE157 VGSHEKVGQH167 PCCVRLEQAW 177 EEGGILYLQT187 ELCGPSLQQH197 CEAWGASLPE207 AQVWGYLRDT217 LLALAHLHSQ 227 GLVHLDVKPA237 NIFLGPRGRC247 KLGDFGLLVE257 LGTAGAGEVQ267 EGDPRYMAPE 277 LLQGSYGTAA287 DVFSLGLTIL297 EVACNMELPH307 GGEGWQQLRQ317 GYLPPEFTAG 327 LSSELRSVLV337 MMLEPDPKLR347 ATAEALLALP357 VLR
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H8H or .H8H2 or .H8H3 or :3H8H;style chemicals stick;color identity;select .A:114 or .A:116 or .A:117 or .A:118 or .A:121 or .A:124 or .A:126 or .A:137 or .A:138 or .A:139 or .A:157 or .A:171 or .A:185 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:195 or .A:196 or .A:237 or .A:238 or .A:240 or .A:251 or .A:252; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER114
3.887
LEU116
2.133
GLY117
2.158
HIS118
4.615
TYR121
3.070
VAL124
2.709
LYS126
4.013
ALA137
2.759
VAL138
2.936
LYS139
2.369
GLU157
2.693
VAL171
3.847
LEU185
2.640
GLN186
4.136
|
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Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
Ligand Name: MK-1775 | Ligand Info | |||||
Structure Description | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH MK1775 | PDB:5VD0 | ||||
Method | X-ray diffraction | Resolution | 2.13 Å | Mutation | No | [1] |
PDB Sequence |
LGTENLYFLQ
78 PRRVSFRGEA88 SETLQSPGYD98 PSRPESFFQQ108 SFQRLSRLGH118 GSYGEVFKVR 128 SKEDGRLYAV138 KRSMSPFRGP148 KDRARKLAEV158 GSHEKVGQHP168 CCVRLEQAWE 178 EGGILYLQTE188 LCGPSLQQHC198 EAWGASLPEA208 QVWGYLRDTL218 LALAHLHSQG 228 LVHLDVKPAN238 IFLGPRGRCK248 LGDFGLLVEL258 GTAGAGEVQE268 GDPRYMAPEL 278 LQGSYGTAAD288 VFSLGLTILE298 VACNMELPHG308 GEGWQQLRQG318 YLPPEFTAGL 328 SSELRSVLVM338 MLEPDPKLRA348 TAEALLALPV358 LRQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8X7 or .8X72 or .8X73 or :38X7;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:121 or .A:124 or .A:137 or .A:138 or .A:139 or .A:157 or .A:161 or .A:171 or .A:185 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:196 or .A:235 or .A:237 or .A:238 or .A:240 or .A:250 or .A:251; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG115
4.388
LEU116
2.589
GLY117
2.661
HIS118
4.539
TYR121
2.622
VAL124
2.329
ALA137
3.507
VAL138
4.783
LYS139
2.485
GLU157
3.849
HIS161
3.787
VAL171
2.781
LEU185
3.065
THR187
2.766
|
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Ligand Name: Pelitinib | Ligand Info | |||||
Structure Description | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH Pelitinib | PDB:5VCW | ||||
Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [1] |
PDB Sequence |
LQPRRVSFRG
86 EASETLQSPG96 YDPSRPESFF106 QQSFQRLSRL116 GHGSYGEVFK126 VRSKEDGRLY 136 AVKRSMSPFR146 GPKDRARKLA156 EVGSHEKVGQ166 HPCCVRLEQA176 WEEGGILYLQ 186 TELCGPSLQQ196 HCEAWGASLP206 EAQVWGYLRD216 TLLALAHLHS226 QGLVHLDVKP 236 ANIFLGPRGR246 CKLGDFGLLV256 ELGTAGAGEV266 QEGDPRYMAP276 ELLQGSYGTA 286 ADVFSLGLTI296 LEVACNMELP306 HGGEGWQQLR316 QGYLPPEFTA326 GLSSELRSVL 336 VMMLEPDPKL346 RATAEALLAL356 PVLRQ
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .93J or .93J2 or .93J3 or :393J;style chemicals stick;color identity;select .A:116 or .A:117 or .A:118 or .A:124 or .A:137 or .A:138 or .A:139 or .A:157 or .A:171 or .A:185 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:195 or .A:196 or .A:240 or .A:251; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU116
3.427
GLY117
3.946
HIS118
4.945
VAL124
3.815
ALA137
3.966
VAL138
4.198
LYS139
3.114
GLU157
3.857
VAL171
3.270
LEU185
3.224
GLN186
4.774
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Ligand Name: Phosphonothreonine | Ligand Info | |||||
Structure Description | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH Dasatinib | PDB:5VCV | ||||
Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | No | [1] |
PDB Sequence |
MHQLQPRRVS
83 FRGEASETLQ93 SPGYDPSRPE103 SFFQQSFQRL113 SRLGHGSYGE123 VFKVRSKEDG 133 RLYAVKRSMS143 PFRGPKDRAR153 KLAEVGSHEK163 VGQHPCCVRL173 EQAWEEGGIL 183 YLQTELCGPS193 LQQHCEAWGA203 SLPEAQVWGY213 LRDTLLALAH223 LHSQGLVHLD 233 VKPANIFLGP243 RGRCKLGDFG253 LLVELGAGAG264 EVQEGDPRYM274 APELLQGSYG 284 TAADVFSLGL294 TILEVACNME304 LPHGGEGWQQ314 LRQGYLPPEF324 TAGLSSELRS 334 VLVMMLEPDP344 KLRATAEALL354 ALPVLRQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .A:163 or .A:257 or .A:258 or .A:259 or .A:261 or .A:262 or .A:263; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 4-[(3,5-Dichloro-4-Methoxyphenyl)amino]-6-Methoxy-7-[3-(4-Methylpiperazin-1-Yl)propoxy]quinoline-3-Carbonitrile | Ligand Info | |||||
Structure Description | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH Bosutinib isomer | PDB:5VCZ | ||||
Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [1] |
PDB Sequence |
LGTENLYFQS
-1 QPRRVSFRGE87 ASETLQSPGY97 DPSRPESFFQ107 QSFQRLSRLG117 HGSYGEVFKV 127 RSKEDGRLYA137 VKRSMSPFRG147 PKDRARKLAE157 VGSHEKVGQH167 PCCVRLEQAW 177 EEGGILYLQT187 ELCGPSLQQH197 CEAWGASLPE207 AQVWGYLRDT217 LLALAHLHSQ 227 GLVHLDVKPA237 NIFLGPRGRC247 KLGDFGLLVE257 LGTAGAGEVQ267 EGDPRYMAPE 277 LLQGSYGTAA287 DVFSLGLTIL297 EVACNMELPH307 GGEGWQQLRQ317 GYLPPEFTAG 327 LSSELRSVLV337 MMLEPDPKLR347 ATAEALLALP357 VLRQ
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XZN or .XZN2 or .XZN3 or :3XZN;style chemicals stick;color identity;select .A:116 or .A:117 or .A:124 or .A:126 or .A:137 or .A:138 or .A:139 or .A:157 or .A:161 or .A:171 or .A:173 or .A:185 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:196 or .A:240 or .A:250 or .A:251 or .A:252; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU116
2.600
GLY117
4.179
VAL124
2.732
LYS126
4.264
ALA137
2.383
VAL138
3.556
LYS139
2.298
GLU157
2.608
HIS161
3.006
VAL171
2.576
LEU173
3.763
LEU185
2.393
GLN186
4.270
|
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Ligand Name: (Rac)-RP-6306 | Ligand Info | |||||
Structure Description | Crystal Structure of Human Myt1 Kinase domain Bounded with RP-6306 | PDB:8D6E | ||||
Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [2] |
PDB Sequence |
LQPRRVSFRG
86 EASEPGYDPS100 RPESFFQQSF110 QRLSRLGHGS120 YGEVFKVRSK130 EDGRLYAVKR 140 SMSPFRGPKD150 RARKLAEVGS160 HEKVGQHPCC170 VRLEQAWEEG180 GILYLQTELC 190 GPSLQQHCEA200 WGASLPEAQV210 WGYLRDTLLA220 LAHLHSQGLV230 HLDVKPANIF 240 LGPRGRCKLG250 DFGLLVELGT260 AGAGEVQEGD270 PRYMAPELLQ280 GSYGTAADVF 290 SLGLTILEVA300 CNMELPHGGE310 GWQQLRQGYL320 PPEFTAGLSS330 ELRSVLVMML 340 EPDPKLRATA350 EALLALPVLR360 Q
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QGI or .QGI2 or .QGI3 or :3QGI;style chemicals stick;color identity;select .B:116 or .B:117 or .B:121 or .B:124 or .B:137 or .B:138 or .B:139 or .B:157 or .B:161 or .B:171 or .B:185 or .B:187 or .B:188 or .B:189 or .B:190 or .B:191 or .B:240 or .B:250 or .B:251 or .B:252; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU116
3.419
GLY117
4.137
TYR121
3.627
VAL124
3.549
ALA137
3.932
VAL138
4.272
LYS139
3.706
GLU157
4.163
HIS161
3.479
VAL171
3.854
|
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Ligand Name: (1P)-2-amino-6-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | Ligand Info | |||||
Structure Description | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 28 | PDB:8D6C | ||||
Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [2] |
PDB Sequence |
QPRRVSFRSE
90 TSPGYDPSRP102 ESFFQQSFQR112 LSRLGHGSYG122 EVFKVRSKED132 GRLYAVKRSM 142 SPFRGPKDRA152 RKLAEVGSHE162 KVGQHPCCVR172 LEQAWEEGGI182 LYLQTELCGP 192 SLQQHCEAWG202 ASLPEAQVWG212 YLRDTLLALA222 HLHSQGLVHL232 DVKPANIFLG 242 PRGRCKLGDF252 GLLVELGTEV266 QEGDPRYMAP276 ELLQGSYGTA286 ADVFSLGLTI 296 LEVACNMELP306 HGGEGWQQLR316 QGYLPPEFTA326 GLSSELRSVL336 VMMLEPDPKL 346 RATAEALLAL356 PVLRQP
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QGR or .QGR2 or .QGR3 or :3QGR;style chemicals stick;color identity;select .A:116 or .A:117 or .A:121 or .A:124 or .A:137 or .A:138 or .A:139 or .A:157 or .A:161 or .A:171 or .A:185 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:196 or .A:240 or .A:250 or .A:251 or .A:252; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU116
3.751
GLY117
3.920
TYR121
3.274
VAL124
3.632
ALA137
3.753
VAL138
4.150
LYS139
3.688
GLU157
4.178
HIS161
3.304
VAL171
3.794
LEU185
4.155
|
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Ligand Name: (1P)-2-amino-5-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | Ligand Info | |||||
Structure Description | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 39 | PDB:8D6D | ||||
Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [2] |
PDB Sequence |
QPRRVSFRPG
96 YDPSRPESFF106 QQSFQRLSRL116 GHGSYGEVFK126 VRSKEDGRLY136 AVKRSMSPFR 146 GPKDRARKLA156 EVGSHEKVGQ166 HPCCVRLEQA176 WEEGGILYLQ186 TELCGPSLQQ 196 HCEAWGASLP206 EAQVWGYLRD216 TLLALAHLHS226 QGLVHLDVKP236 ANIFLGPRGR 246 CKLGDFGLLV256 ELGEVQEGDP271 RYMAPELLQG281 SYGTAADVFS291 LGLTILEVAC 301 NMELPHGGEG311 WQQLRQGYLP321 PEFTAGLSSE331 LRSVLVMMLE341 PDPKLRATAE 351 ALLALPVLRQ361
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QGY or .QGY2 or .QGY3 or :3QGY;style chemicals stick;color identity;select .A:116 or .A:117 or .A:121 or .A:124 or .A:137 or .A:138 or .A:139 or .A:157 or .A:161 or .A:171 or .A:185 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:196 or .A:240 or .A:250 or .A:251 or .A:252; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU116
3.557
GLY117
4.516
TYR121
3.390
VAL124
3.607
ALA137
3.696
VAL138
4.016
LYS139
3.422
GLU157
3.952
HIS161
3.363
VAL171
3.888
LEU185
4.197
|
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Ligand Name: 1-(2-Methyl-5-hydroxyphenyl)-2-amino-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | Ligand Info | |||||
Structure Description | Crystal Structure of Human Myt1 Kinase domain Bounded with Eph receptor inhibitor / compound 41 | PDB:8D6F | ||||
Method | X-ray diffraction | Resolution | 2.49 Å | Mutation | No | [2] |
PDB Sequence |
QLQPRRVSFQ
93 SPGYDPSRPE103 SFFQQSFQRL113 SRLGHGSYGE123 VFKVRSKEDG133 RLYAVKRSMS 143 PFRGPKDRAR153 KLAEVGSHEK163 VGQHPCCVRL173 EQAWEEGGIL183 YLQTELCGPS 193 LQQHCEAWGA203 SLPEAQVWGY213 LRDTLLALAH223 LHSQGLVHLD233 VKPANIFLGP 243 RGRCKLGDFG253 LLVELGVQEG269 DPRYMAPELL279 QGSYGTAADV289 FSLGLTILEV 299 ACNMELPHGG309 EGWQQLRQGY319 LPPEFTAGLS329 SELRSVLVMM339 LEPDPKLRAT 349 AEALLALPVL359 RQ
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QG5 or .QG52 or .QG53 or :3QG5;style chemicals stick;color identity;select .B:116 or .B:117 or .B:121 or .B:124 or .B:137 or .B:138 or .B:139 or .B:157 or .B:161 or .B:171 or .B:185 or .B:187 or .B:188 or .B:189 or .B:190 or .B:191 or .B:196 or .B:240 or .B:250 or .B:251 or .B:252; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU116
3.511
GLY117
3.957
TYR121
3.342
VAL124
3.553
ALA137
3.479
VAL138
4.048
LYS139
3.550
GLU157
3.783
HIS161
3.335
VAL171
3.774
LEU185
4.351
|
References | Top | ||||
---|---|---|---|---|---|
REF 1 | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J Med Chem. 2017 Sep 28;60(18):7863-7875. | ||||
REF 2 | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306. J Med Chem. 2022 Aug 11;65(15):10251-10284. |
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