Structure of PDB 6br3 Chain A Binding Site BS01 |
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| Ligand ID | E3V |
| InChI | InChI=1S/C28H30FN3O5/c1-28(2)8-6-16-13-18(14-20(29)24(16)28)30-26(35)25-19-4-5-22(37-3)31-21(19)7-9-32(25)27(36)17-10-15(11-17)12-23(33)34/h4-6,8,13-15,17,25H,7,9-12H2,1-3H3,(H,30,35)(H,33,34)/t15-,17+,25-/m1/s1 |
| InChIKey | CJKBQJKNOQWNCA-VFHHBZAHSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | COc1ccc2[CH](N(CCc2n1)C(=O)[CH]3C[CH](C3)CC(O)=O)C(=O)Nc4cc(F)c5c(C=CC5(C)C)c4 | | ACDLabs 12.01 | c5cc1c(CCN(C1C(=O)Nc2cc3c(c(c2)F)C(C=C3)(C)C)C(C4CC(CC(O)=O)C4)=O)nc5OC | | OpenEye OEToolkits 2.0.6 | CC1(C=Cc2c1c(cc(c2)NC(=O)C3c4ccc(nc4CCN3C(=O)C5CC(C5)CC(=O)O)OC)F)C | | CACTVS 3.385 | COc1ccc2[C@@H](N(CCc2n1)C(=O)[C@@H]3C[C@@H](C3)CC(O)=O)C(=O)Nc4cc(F)c5c(C=CC5(C)C)c4 | | OpenEye OEToolkits 2.0.6 | CC1(C=Cc2c1c(cc(c2)NC(=O)[C@H]3c4ccc(nc4CCN3C(=O)C5CC(C5)CC(=O)O)OC)F)C |
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| Formula | C28 H30 F N3 O5 |
| Name | {cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid |
| ChEMBL | |
| DrugBank | |
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| PDB chain | 6br3 Chain A Residue 502
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| PDB | 6br3 Discovery of [ cis-3-({(5 R)-5-[(7-Fluoro-1,1-dimethyl-2,3-dihydro-1 H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5 H)-yl}carbonyl)cyclobutyl]acetic Acid (TAK-828F) as a Potent, Selective, and Orally Available Novel Retinoic Acid Receptor-Related Orphan Receptor gamma t Inverse Agonist. |
| Resolution | 3.0 Å |
Binding residue
(original residue number in PDB) | C320 H323 L324 V361 M365 A368 F377 F378 E379 F388 |
Binding residue
(residue number reindexed from 1) | C56 H59 L60 V97 M101 A104 F113 F114 E115 F124 |
| Annotation score | 1  |
| Binding affinity | PDBbind-CN: -logKd/Ki=8.72,IC50=1.9nM |
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| Enzyme Commision number |
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