Structure of PDB 6zbv Chain A Binding Site BS01 |
| >6zbv Chain A (length=539) Species: 9606 (Homo sapiens)
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RGNWGNQIEFVLTSVGYAVGLGNVWRFPYLCYRNGGGAFMFPYFIMLIFC
GIPAFFMELSFGQFASQGCLGVWRISPMFKGVGYGMMVVSTYIGIYYNVV
ICIAFYYFFSSMTHVLPWAYCNNPWNTHDCAGVLDLTHSLQRTSPSEEYW
RLYVLKLSDDIGNFGEVRLPLLGCLGVAWLVVFLCLIRGVVYFTATFPYV
VLTILFVRGVTLEGAFDGIMYYLTPQWDKILEAKVWGDAASQAFYSLGCA
WGGLITMASYNKFHNNCYRDSVIISITNCATSVYAGFVIFSILGFMANHL
GVDVSRVADHGPGLAFVAYPEALTLLPISPLWSLLFFFMLILLGLGTQFC
LLETLVTAIVDEVGNEWILQKKTYVTLGVAVAGFLLGIPLTSQAGIYWLL
LMDNYAASFSLVVISCIMCVAIMYIYGHRNYFQDIQMMLGFPPPLFFQIC
WRFVSPAIIFFILVFTVIQYQPITYNHYQYPGWAVAIGFLMALSSVLCIP
LYAMFRLARTDGDTLLQRLKNATKPSRDWGPALLEHRTG |
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| Ligand ID | QET |
| InChI | InChI=1S/C24H23F6NO6S/c1-38(33,34)17-2-3-20(36-13-23(26,27)24(28,29)30)18(10-17)22(32)31-11-14-8-19(25)21(9-15(14)12-31)37-16-4-6-35-7-5-16/h2-3,8-10,16H,4-7,11-13H2,1H3 |
| InChIKey | FARKUFWPLXRSDR-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | C[S](=O)(=O)c1ccc(OCC(F)(F)C(F)(F)F)c(c1)C(=O)N2Cc3cc(F)c(OC4CCOCC4)cc3C2 | | OpenEye OEToolkits 2.0.7 | CS(=O)(=O)c1ccc(c(c1)C(=O)N2Cc3cc(c(cc3C2)F)OC4CCOCC4)OCC(C(F)(F)F)(F)F |
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| Formula | C24 H23 F6 N O6 S |
| Name | [5-fluoranyl-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[2,2,3,3,3-pentakis(fluoranyl)propoxy]phenyl]methanone |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6zbv Chain A Residue 701
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