Structure of PDB 8e94 Chain B Binding Site BS01 |
| >8e94 Chain B (length=642) Species: 9606 (Homo sapiens)
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TVAVVFSSSGPPQAQFRARLTPQSFLDLPLEIQPLTVGVNTTNPSSLLTQ
ICGLLGAAHVHGIVFEDNVDTEAVAQILDFISSQTHVPILSISGGSAVVL
TPKEPGSAFLQLGVSLEQQLQVLFKVLEEYDWSAFAVITSLHPGHALFLE
GVRAVADASHVSWRLLDVVTLELGPGGPRARTQRLLRQLDAPVFVAYCSR
EEAEVLFAEAAQAGLVGPGHVWLVPNLALGSTDAPPATFPVGLISVVTES
WRLSLRQKVRDGVAILALGAHSYWRQHGTLPAPAGDCRVHPGPVSPAREA
FYRHLLNVTWEGRDFSFSPGGYLVQPTMVVIALNRHRLWEMVGRWEHGVL
YMKYPVWPRYSDSRHLTVATLEERPFVIVESPDPGTGGCVPNTVPCRRQS
NHTFSSGDVAPYTKLCCKGFCIDILKKLARVVKFSYDLYLVTNGKHGKRV
RGVWNGMIGEVYYKRADMAIGSLTINEERSEIVDFSVPFVETGISVMVAR
SDTVSGLSDKKFQRPQDQYPPFRFGTVPNGSTERNIRSNYRDMHTHMVKF
NQRSVEDALTSLKMGKLDAFIYDAAVLNYMAGKDEGCKLVTIGSGKVFAT
TGYGIAMQKDSHWKRAIDLALLQFLGDGETQKLETVWLSGIC |
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| Ligand ID | IWB |
| InChI | InChI=1S/C25H24N2O5/c1-14-18(19-6-4-5-7-20(19)26-14)12-13-27-22(21(15(2)28)23(29)24(27)30)16-8-10-17(11-9-16)25(31)32-3/h4-11,22,26,29H,12-13H2,1-3H3/t22-/m1/s1 |
| InChIKey | LIFGURQFZLMSDE-JOCHJYFZSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | Cc1c(c2ccccc2[nH]1)CCN3[C@@H](C(=C(C3=O)O)C(=O)C)c4ccc(cc4)C(=O)OC | | CACTVS 3.385 | COC(=O)c1ccc(cc1)[CH]2N(CCc3c(C)[nH]c4ccccc34)C(=O)C(=C2C(C)=O)O | | CACTVS 3.385 | COC(=O)c1ccc(cc1)[C@H]2N(CCc3c(C)[nH]c4ccccc34)C(=O)C(=C2C(C)=O)O | | OpenEye OEToolkits 2.0.7 | Cc1c(c2ccccc2[nH]1)CCN3C(C(=C(C3=O)O)C(=O)C)c4ccc(cc4)C(=O)OC |
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| Formula | C25 H24 N2 O5 |
| Name | methyl 4-[(2~{R})-3-ethanoyl-1-[2-(2-methyl-1~{H}-indol-3-yl)ethyl]-4-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-2-yl]benzoate |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000143601137
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| PDB chain | 8e94 Chain B Residue 901
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