Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T39996 Target Info
Target Name Euchromatic histone-lysine N-methyltransferase 1 (EHMT1)
Synonyms EHMT1
Target Type Literature-reported Target
Gene Name EHMT1
UniProt ID
EHMT1_HUMAN
Ligand General Information  Top
Ligand Name 2-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3H-1,4-benzodiazepin-5-amine Ligand Info
Canonical SMILES CC(C)N1CCC(CC1)NC2=NCC(=NC3=CC(=C(C=C32)OC)OCCCN4CCCC4)C5CCCCC5
InChI 1S/C31H49N5O2/c1-23(2)36-17-12-25(13-18-36)33-31-26-20-29(37-3)30(38-19-9-16-35-14-7-8-15-35)21-27(26)34-28(22-32-31)24-10-5-4-6-11-24/h20-21,23-25H,4-19,22H2,1-3H3,(H,32,33)
InChIKey CEYUGMZUIYBLTQ-UHFFFAOYSA-N
PubChem Compound ID 137333995
Drug Binding Sites of Target  Top
PDB ID: 6MBO      GLP Methyltransferase with Inhibitor EML741-P212121 Crystal Form
Method X-ray diffraction Resolution 1.59 Å Mutation No [1]
PDB Sequence
VERIVSRDIA
984
RGYERIPIPC
994
VNAVDSEPCP
1004
SNYKYVSQNC
1014
VTSPMNIDRN
1024

ITHLQYCVCI
1034
DDCSSSNCMC
1044
GQLSMRCWYD
1054
KDGRLLPEFN
1064
MAEPPLIFEC
1074

NHACSCWRNC
1084
RNRVVQNGLR
1094
ARLQLYRTRD
1104
MGWGVRSLQD
1114
IPPGTFVCEY
1124

VGELISDSEA
1134
DVREEDSYLF
1144
DLDNKDGEVY
1154
CIDARFYGNV
1164
SRFINHHCEP
1174

NLVPVRVFMA
1184
HQDLRFPRIA
1194
FFSTRLIEAG
1204
EQLGFDYGER
1214
FWDIKGKLFS
1224

CRCGSPKCRH
1234
S
Residue
Distance (Å)
ILE1025
4.238
THR1026
2.968
HIS1027
4.988
LEU1028
4.822
TYR1030
3.521
ALA1077
3.729
TYR1124
3.487
SER1130
4.848
ASP1131
3.838
ALA1134
3.436
ASP1135
3.189
VAL1136
4.453
ARG1137
3.214
GLU1138
4.582
ASP1140
2.725
Residue
Distance (Å)
SER1141
3.374
TYR1142
4.189
LEU1143
2.740
PHE1144
3.922
ASP1145
2.991
VAL1153
3.639
TYR1154
3.620
CYS1155
3.761
PHE1209
3.661
TYR1211
3.290
ARG1214
3.598
PHE1215
3.155
ILE1218
3.535
LYS1219
3.567
PDB ID: 6MBP      GLP Methyltransferase with Inhibitor EML741- P3121 Crystal Form
Method X-ray diffraction Resolution 1.95 Å Mutation No [1]
PDB Sequence
VERIVSRDIA
984
RGYERIPIPC
994
VNAVDSEPCP
1004
SNYKYVSQNC
1014
VTSPMNIDRN
1024

ITHLQYCVCI
1034
DDCSSSNCMC
1044
GQLSMRCWYD
1054
KDGRLLPEFN
1064
MAEPPLIFEC
1074

NHACSCWRNC
1084
RNRVVQNGLR
1094
ARLQLYRTRD
1104
MGWGVRSLQD
1114
IPPGTFVCEY
1124

VGELISDSEA
1134
DVREEDSYLF
1144
DLDNKDGEVY
1154
CIDARFYGNV
1164
SRFINHHCEP
1174

NLVPVRVFMA
1184
HQDLRFPRIA
1194
FFSTRLIEAG
1204
EQLGFDYGER
1214
FWDIKGKLFS
1224

CRCGSPKCRH
1234
S
Residue
Distance (Å)
TYR1124
3.582
ASP1131
3.568
ALA1134
3.697
ASP1135
3.282
VAL1136
4.377
ARG1137
3.265
GLU1138
4.487
ASP1140
2.768
SER1141
3.267
TYR1142
4.166
LEU1143
2.780
PHE1144
4.058
Residue
Distance (Å)
ASP1145
2.939
ASP1147
3.954
VAL1153
3.738
TYR1154
4.413
CYS1155
4.088
PHE1209
3.772
TYR1211
3.329
ARG1214
3.671
PHE1215
3.228
ILE1218
3.731
LYS1219
3.635
References  Top
REF 1 Discovery of a Novel Chemotype of Histone Lysine Methyltransferase EHMT1/2 (GLP/G9a) Inhibitors: Rational Design, Synthesis, Biological Evaluation, and Co-crystal Structure. J Med Chem. 2019 Mar 14;62(5):2666-2689.

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