Structure of PDB 9eyw Chain A Binding Site BS01 |
| >9eyw Chain A (length=625) Species: 9606 (Homo sapiens)
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RVSSGRDLNCVPEIADTLGAVAKQGFDFLCMPVFHPRFKREFIQEPAKNR
PGPQTRSDLLLSGRDWNTLIVGKLSPWIRPDSKVEKIRRNSEAAMLQELN
FGAYLGLPAFLLPLNQEDNTNLARVLTNHIHTGHHSSMFWMRVPLVAPED
LRDDIIENAPTTHTEEYSGEEKTWMWWHNFRTLCDYSKRIAVALEIGADL
PSNHVIDRWLGEPIKAAILPTSIFLTNKKGFPVLSKMHQRLIFRLLKLEV
QFIITGTNHHSEKEFCSYLQYLEYLSQNRPPPNAYELFAKGYEDYLQSPL
QPLMDNLESQTYEVFEKDPIKYSQYQQAIYKCLLDRVPEEEKDTNVQVLM
VLGAGRGPLVNASLRAAKQADRRIKLYAVEKNPNAVVTLENWQFEEWGSQ
VTVVSSDMREWVAPEKADIIVSELLGSFADNELSPECLDGAQHFLKDDGV
SIPGEYTSFLAPISSSKLYNEVRACREKDRDPEAQFEMPYVVRLHNFHQL
SAPQPCFTFSHPNRDPMIDNNRYCTLEFPVEVNTVLHGFAGYFETVLYQD
ITLSIRPETHSPGMFSWFPILFPIKQPITVREGQTICVRFWRCSNSKKVW
YEWAVTAPVCSAIHNPTGRSYTIGL |
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| Ligand ID | A1H8B |
| InChI | InChI=1S/C26H21F2N5O2/c27-16-3-1-15(2-4-16)13-32-10-9-26(25(32)35)20-6-5-17(28)11-19(20)24(34)33(26)14-18-12-22-21(30-18)7-8-23(29)31-22/h1-8,11-12,30H,9-10,13-14H2,(H2,29,31)/t26-/m0/s1 |
| InChIKey | TWPCXFCEZJPTDU-SANMLTNESA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | Nc1ccc2[nH]c(CN3C(=O)c4cc(F)ccc4[C@]35CCN(Cc6ccc(F)cc6)C5=O)cc2n1 | | CACTVS 3.385 | Nc1ccc2[nH]c(CN3C(=O)c4cc(F)ccc4[C]35CCN(Cc6ccc(F)cc6)C5=O)cc2n1 | | OpenEye OEToolkits 2.0.7 | c1cc(ccc1CN2CCC3(C2=O)c4ccc(cc4C(=O)N3Cc5cc6c([nH]5)ccc(n6)N)F)F | | OpenEye OEToolkits 2.0.7 | c1cc(ccc1CN2CC[C@@]3(C2=O)c4ccc(cc4C(=O)N3Cc5cc6c([nH]5)ccc(n6)N)F)F |
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| Formula | C26 H21 F2 N5 O2 |
| Name | (3~{S})-2-[(5-azanyl-1~{H}-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoranyl-1'-[(4-fluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 9eyw Chain A Residue 701
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