Structure of PDB 7k4f Chain A Binding Site BS02 |
| >7k4f Chain A (length=614) Species: 9606 (Homo sapiens)
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RESWAQSRDEQNLLQQKRIWESPLLLAAKDNDVQALNKLLKYEDCKVHQR
GAMGETALHIAALYDNLEAAMVLMEAAPELVFEPMTSELYEGQTALHIAV
VNQNMNLVRALLARRASVSARATGTAFRRSPCNLIYFGEHPLSFAACVNS
EEIVRLLIEHGADIRAQDSLGNTVLHILILQPNKTFACQMYNLLLSYDRH
GDHLQPLDLVPNHQGLTPFKLAGVEGNTVMFQHLMQKRKHTQWTYGPLTS
TLYDLTEIDSSGDEQSLLELIITTKKREARQILDQTPVKELVSLKWKRYG
RPYFCMLGAIYLLYIICFTMCCIYRPLKPRTNNRTSPRDNTLLQQKLLQE
AYMTPKDDIRLVGELVTVIGAIIILLVEVPDIFRMGVTRFFGQTILGGPF
HVLIITYAFMVLVTMVMRLISASGEVVPMSFALVLGWCNVMYFARGFQML
GPFTIMIQKMIFGDLMRFCWLMAVVILGFASAFYIIFQTEDPEELGHFYD
YPMALFSTFELFLTIIDGPANYNVDLPFMYSITYAAFAIIATLLMLNLLI
AMMGDTHWRVAHERDELWRAQIVATTVMLERKLPRCLWPRSGICGREYGL
GDRWFLRVEDRQDL |
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| Ligand ID | 5GK |
| InChI | InChI=1S/C23H28F3N3O/c24-23(25,26)20-3-1-2-19(14-20)18-5-7-21(8-6-18)29-12-10-28(11-13-29)16-17-4-9-22(30)27-15-17/h1-4,9,14-15,18,21H,5-8,10-13,16H2,(H,27,30)/t18-,21+ |
| InChIKey | DMSJDEOGYRYVRN-RVWIWJKTSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | C1(NC=C(C=C1)CN4CCN(C3CCC(c2cc(ccc2)C(F)(F)F)CC3)CC4)=O | | CACTVS 3.385 | FC(F)(F)c1cccc(c1)[CH]2CC[CH](CC2)N3CCN(CC3)CC4=CNC(=O)C=C4 | | OpenEye OEToolkits 2.0.7 | c1cc(cc(c1)C(F)(F)F)C2CCC(CC2)N3CCN(CC3)CC4=CNC(=O)C=C4 | | CACTVS 3.385 | FC(F)(F)c1cccc(c1)[C@@H]2CC[C@@H](CC2)N3CCN(CC3)CC4=CNC(=O)C=C4 |
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| Formula | C23 H28 F3 N3 O |
| Name | 5-[(4-{cis-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one |
| ChEMBL | CHEMBL4796516 |
| DrugBank | |
| ZINC |
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| PDB chain | 7k4f Chain A Residue 702
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