Target Binding Site Detail
Target General Information | Top | ||||
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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 |
Ligand General Information | Top | ||||
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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 | |||||
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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 RGYERIPIPC994 VNAVDSEPCP1004 SNYKYVSQNC1014 VTSPMNIDRN1024 ITHLQYCVCI 1034 DDCSSSNCMC1044 GQLSMRCWYD1054 KDGRLLPEFN1064 MAEPPLIFEC1074 NHACSCWRNC 1084 RNRVVQNGLR1094 ARLQLYRTRD1104 MGWGVRSLQD1114 IPPGTFVCEY1124 VGELISDSEA 1134 DVREEDSYLF1144 DLDNKDGEVY1154 CIDARFYGNV1164 SRFINHHCEP1174 NLVPVRVFMA 1184 HQDLRFPRIA1194 FFSTRLIEAG1204 EQLGFDYGER1214 FWDIKGKLFS1224 CRCGSPKCRH 1234 S
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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
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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 RGYERIPIPC994 VNAVDSEPCP1004 SNYKYVSQNC1014 VTSPMNIDRN1024 ITHLQYCVCI 1034 DDCSSSNCMC1044 GQLSMRCWYD1054 KDGRLLPEFN1064 MAEPPLIFEC1074 NHACSCWRNC 1084 RNRVVQNGLR1094 ARLQLYRTRD1104 MGWGVRSLQD1114 IPPGTFVCEY1124 VGELISDSEA 1134 DVREEDSYLF1144 DLDNKDGEVY1154 CIDARFYGNV1164 SRFINHHCEP1174 NLVPVRVFMA 1184 HQDLRFPRIA1194 FFSTRLIEAG1204 EQLGFDYGER1214 FWDIKGKLFS1224 CRCGSPKCRH 1234 S
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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
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References | Top | ||||
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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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