Structure of PDB 5qj1 Chain A Binding Site BS01 |
| >5qj1 Chain A (length=543)
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SMSYSWTGALITPCSPEEEKLPINPLSNSSLRYHNKVYCTTSKSASQRAK
KVTFDRTQVLDAHYDSVLKDIKLAASKVSARLLTLEEACQLTPPHSARSK
YGFGAKEVRSLSGRAVNHIKSVWKDLLEDPQTPIPTTIMAKNEVFCVDGK
KPARLIVYPDLGVRVCEKMALYDITQKLPQAVMGASYGFQYSPAQRVEYL
LKAWAEKKDPMGFSYDTRCFDSTVTERDIRTEESIYQACSLPEEARTAIH
SLTERLYVGGPMFNSKGQTCGYRRCRASGVLTTSMGNTITCYVKALAACK
AAGIVAPTMLVCGDDLVVISESQGTEEDERNLRAFTEAMTRYSAPPGDPP
RPEYDLELITSCSSNVSVALGPRGRRRYYLTRDPTTPLARAAWETVRHSP
INSWLGNIIQYAPTIWVRMVLMTHFFSILMVQDTLDQNLNFEMYGSVYSV
NPLDLPAIIERLHGLDAFSMHTYSHHELTRVASALRKLGAPPLRVWKSRA
RAVRASLISRGGKAAVCGRYLFNWAVKTKLKLTPLPEARLLDL |
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| Ligand ID | J6J |
| InChI | InChI=1S/C33H29F2N5O4/c1-4-37-25-15-27-23(28(31(42)36-2)29(44-27)18-5-8-20(34)9-6-18)14-22(25)19-7-10-26(43-3)24(13-19)30(41)40-33(11-12-33)32-38-16-21(35)17-39-32/h5-10,13-17,37H,4,11-12H2,1-3H3,(H,36,42)(H,40,41) |
| InChIKey | BVKBIOLUEGUBHD-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CCNc1cc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4ccc(OC)c(c4)C(=O)NC5(CC5)c6ncc(F)cn6 | | OpenEye OEToolkits 2.0.6 | CCNc1cc2c(cc1c3ccc(c(c3)C(=O)NC4(CC4)c5ncc(cn5)F)OC)c(c(o2)c6ccc(cc6)F)C(=O)NC | | ACDLabs 12.01 | c1(ccc(F)cc1)c2oc6c(c2C(NC)=O)cc(c5ccc(c(C(=O)NC4(c3ncc(cn3)F)CC4)c5)OC)c(c6)NCC |
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| Formula | C33 H29 F2 N5 O4 |
| Name | 6-(ethylamino)-2-(4-fluorophenyl)-5-(3-{[1-(5-fluoropyrimidin-2-yl)cyclopropyl]carbamoyl}-4-methoxyphenyl)-N-methyl-1-benzofuran-3-carboxamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 5qj1 Chain A Residue 601
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