Structure of PDB 9fb2 Chain A Binding Site BS01 |
| >9fb2 Chain A (length=499) Species: 9606 (Homo sapiens)
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ARPCIPKSFGYSSVVCVCNATYCDSFDPPTFPALGTFSRYESTRSGRRME
LSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPA
QNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLP
EEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQ
PGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLG
FTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPE
AAKYVHGIAVHWYLDFLAPAKATLGETHRLFPNTMLFASEACVGSKFWEQ
SVRLGSWDRGMQYSHSIITNLLYHVVGWTDWNLALNPEGGPNWVRNFVDS
PIIVDITKDTFYKQPMFYHLGHFSKFIPEGSQRVGLVASQKNDLDAVALM
HPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWRRQHH |
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| Ligand ID | A1IBO |
| InChI | InChI=1S/C18H20F2N2O2S/c1-12(2)13-5-4-6-14(7-13)18(21)11-22(3)25(23,24)17-9-15(19)8-16(20)10-17/h4-10,18H,1,11,21H2,2-3H3/t18-/m0/s1 |
| InChIKey | UBWQUDPTHTZTJA-SFHVURJKSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CC(=C)c1cccc(c1)[C@H](CN(C)S(=O)(=O)c2cc(cc(c2)F)F)N | | CACTVS 3.385 | CN(C[CH](N)c1cccc(c1)C(C)=C)[S](=O)(=O)c2cc(F)cc(F)c2 | | CACTVS 3.385 | CN(C[C@H](N)c1cccc(c1)C(C)=C)[S](=O)(=O)c2cc(F)cc(F)c2 | | OpenEye OEToolkits 2.0.7 | CC(=C)c1cccc(c1)C(CN(C)S(=O)(=O)c2cc(cc(c2)F)F)N |
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| Formula | C18 H20 F2 N2 O2 S |
| Name | ~{N}-[(2~{R})-2-azanyl-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-bis(fluoranyl)-~{N}-methyl-benzenesulfonamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 9fb2 Chain A Residue 612
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