Structure of PDB 7k4d Chain A Binding Site BS02 |
| >7k4d Chain A (length=612) Species: 9606 (Homo sapiens)
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SWAQSRDEQNLLQQKRIWESPLLLAAKDNDVQALNKLLKYEDCKVHQRGA
MGETALHIAALYDNLEAAMVLMEAAPELVFEPMTSELYEGQTALHIAVVN
QNMNLVRALLARRASVSARATGTAFRRSPCNLIYFGEHPLSFAACVNSEE
IVRLLIEHGADIRAQDSLGNTVLHILILQPNKTFACQMYNLLLSYDRHGD
HLQPLDLVPNHQGLTPFKLAGVEGNTVMFQHLMQKRKHTQWTYGPLTSTL
YDLTEIDSSGDEQSLLELIITTKKREARQILDQTPVKELVSLKWKRYGRP
YFCMLGAIYLLYIICFTMCCIYRPLKPRTNNRTSPRDNTLLQQKLLQEAY
MTPKDDIRLVGELVTVIGAIIILLVEVPDIFRMGVTRFFGQTILGGPFHV
LIITYAFMVLVTMVMRLISASGEVVPMSFALVLGWCNVMYFARGFQMLGP
FTIMIQKMIFGDLMRFCWLMAVVILGFASAFYIIFQTEDPEELGHFYDYP
MALFSTFELFLTIIDGPANYNVDLPFMYSITYAAFAIIATLLMLNLLIAM
MGDTHWRVAHERDELWRAQIVATTVMLERKLPRCLWPRSGICGREYGLGD
RWFLRVEDRQDL |
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| Ligand ID | VUM |
| InChI | InChI=1S/C23H28F3N3O2/c24-23(25,26)19-3-1-2-18(14-19)22(31)8-6-20(7-9-22)29-12-10-28(11-13-29)16-17-4-5-21(30)27-15-17/h1-5,14-15,20,31H,6-13,16H2,(H,27,30)/t20-,22- |
| InChIKey | HGNRFWCPFKHVCH-AQYVVDRMSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | O[C]1(CC[CH](CC1)N2CCN(CC2)CC3=CNC(=O)C=C3)c4cccc(c4)C(F)(F)F | | OpenEye OEToolkits 2.0.7 | c1cc(cc(c1)C(F)(F)F)C2(CCC(CC2)N3CCN(CC3)CC4=CNC(=O)C=C4)O | | ACDLabs 12.01 | C1(C=CC(=CN1)CN2CCN(CC2)C4CCC(O)(c3cc(ccc3)C(F)(F)F)CC4)=O | | CACTVS 3.385 | O[C@]1(CC[C@@H](CC1)N2CCN(CC2)CC3=CNC(=O)C=C3)c4cccc(c4)C(F)(F)F |
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| Formula | C23 H28 F3 N3 O2 |
| Name | 5-[(4-{trans-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one |
| ChEMBL | CHEMBL4777551 |
| DrugBank | |
| ZINC |
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| PDB chain | 7k4d Chain D Residue 702
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