Structure of PDB 8bu5 Chain D Binding Site BS01 |
>8bu5 Chain D (length=827) Species: 9606 (Homo sapiens)
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MSYNYVVTAQKPTAVNGCVTGHFTSAEDLNLLIAKNTRLEIYVVTAEGLR PVKEVGMYGKIAVMELFRPKGESKDLLFILTAKYNACILEYKQSGESIDI ITRAHGNVQDRIGRPSETGIIGIIDPECRMIGLRLYDGLFKVIPLDRDNK ELKAFNIRLEELHVIDVKFLYGCQAPTICFVYQDPQGRHVKTYEVSLREK EFNKGPWKQENVEAEASMVIAVPEPFGGAIIIGQESITYHNGDKYLAIAP PIIKQSTIVCHNRVDPNGSRYLLGDMEGRLFMLLLEKEEQMDGTVTLKDL RVELLGETSIAECLTYLDNGVVFVGSRLGDSQLVKLNVDSNEQGSYVVAM ETFTNLGPIVDMCVVDLERQGQGQLVTCSGAFKEGSLRIIRNGIQKLHIR TVPLYESPRKICYQEVSQCFGVLSSRIEVQDTSGGTTALRPSASTQALSS SVSSSKLFSSSTAPHETSFGEEVEVHNLLIIDQHTFEVLHAHQFLQNEYA LSLVSCKLGKDPNTYFIVGTAMVYPEEAEPKQGRIVVFQYSDGKLQTVAE KEVKGAVYSMVEFNGKLLASINSTVRLYEWTTEKELRTECNHYNNIMALY LKTKGDFILVGDLMRSVLLLAYKPMEGNFEEIARDFNPNWMSAVEILDDD NFLGAENAFNLFVCQKDSAATTDEERQHLQEVGLFHLGEFVNVFCHGSLV MQNLGETSTPTQGSVLFGTVNGMIGLVTSLSESWYNLLLDMQNRLNKVIK SVGKIEHSFWRSFHTERKTEPATGFIDGDLIESFLDISRPKMQEVVANLQ YDDGSGMKREATADDLIKVVEELTRIH |
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Ligand ID | RMF |
InChI | InChI=1S/C21H20Cl2N10O/c1-31-10-12(8-26-31)33-11-25-18-19(29-21(30-20(18)33)32-2-4-34-5-3-32)24-9-17-27-15-6-13(22)14(23)7-16(15)28-17/h6-8,10-11H,2-5,9H2,1H3,(H,27,28)(H,24,29,30) |
InChIKey | FSELUFUYNUNZKD-UHFFFAOYSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 3.1.0.0 | Cn1cc(cn1)n2cnc3c2nc(nc3NCc4[nH]c5cc(c(cc5n4)Cl)Cl)N6CCOCC6 | CACTVS 3.385 | Cn1cc(cn1)n2cnc3c(NCc4[nH]c5cc(Cl)c(Cl)cc5n4)nc(nc23)N6CCOCC6 |
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Formula | C21 H20 Cl2 N10 O |
Name | ~{N}-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-yl-purin-6-amine |
ChEMBL | CHEMBL4877117 |
DrugBank | |
ZINC |
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PDB chain | 8bu5 Chain E Residue 1101
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Enzyme Commision number |
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