Structure of PDB 7o1u Chain A Binding Site BS01 |
| >7o1u Chain A (length=472) Species: 9606 (Homo sapiens)
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YQEPTDPKFPQQWYLSGVTQRDLNVKAAWAQGYTGHGIVVSILDDGIEKN
HPDLAGNYDPGASFDVNDQDPDPQPRYTQMNDNRHGTRCAGEVAAVANNG
VCGVGVAYNARIGGVRMLDGEVTDAVEARSLGLNPNHIHIYSASWGPEDD
GKTVDGPARLAEEAFFRGVSQGRGGLGSIFVWASGNGGREHDSCNCDGYT
NSIYTLSISSATQFGNVPWYSEACSSTLATTYSSGNQNEKQIVTTDLRQK
CTESHTGTSASAPLAAGIIALTLEANKNLTWRDMQHLVVQTSKPAHLNAN
DWATNGVGRKVSHSYGYGLLDAGAMVALAQNWTTVAPQRKCIIDILTEPK
DIGKRLEVRKTVTACLGEPNHITRLEHAQARLTLSYNRRGDLAIHLVSPM
GTRSTLLAARPHDYSADGFNDWAFMTTHSWDEDPSGEWVLEIENTSEANN
YGTLTKFTLVLYGTASGSLVPR |
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| Ligand ID | UYN |
| InChI | InChI=1S/C12H19N9/c1-6(18-20-11(14)15)8-3-9(5-10(13)4-8)7(2)19-21-12(16)17/h3-5H,13H2,1-2H3,(H4,14,15,20)(H4,16,17,21)/p+2/b18-6+,19-7+ |
| InChIKey | OJEQEZWXYYTFQK-JRGWAENISA-P |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CC(=NNC(=[NH2+])N)c1cc(cc(c1)N)C(=NNC(=[NH2+])N)C | | OpenEye OEToolkits 2.0.7 | C/C(=N\NC(=[NH2+])N)/c1cc(cc(c1)/C(=N/NC(=[NH2+])N)/C)N | | CACTVS 3.385 | CC(=NNC(N)=[NH2+])c1cc(N)cc(c1)C(C)=NNC(N)=[NH2+] | | CACTVS 3.385 | CC(=N\NC(N)=[NH2+])/c1cc(N)cc(c1)\C(C)=N\NC(N)=[NH2+] |
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| Formula | C12 H21 N9 |
| Name | [[(2E)-2-[1-[3-[(E)-N-[[azaniumylidene(azanyl)methyl]amino]-C-methyl-carbonimidoyl]-5-azanyl-phenyl]ethylidene]hydrazinyl]-azanyl-methylidene]azanium;
BEV241 |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7o1u Chain A Residue 601
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