Structure of PDB 6cn5 Chain B Binding Site BS01 |
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| Ligand ID | F7M |
| InChI | InChI=1S/C28H31N5O2/c1-32-18-24(20-10-13-33(14-11-20)28(35)21-5-3-2-4-6-21)23-16-22(7-8-26(23)32)31-27(34)25-15-19(17-29)9-12-30-25/h7-9,12,15-16,18,20-21H,2-6,10-11,13-14H2,1H3,(H,31,34) |
| InChIKey | LRJCIDHTWFKTMZ-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | c1n(c4c(c1C3CCN(C(C2CCCCC2)=O)CC3)cc(cc4)NC(=O)c5cc(ccn5)C#N)C | | OpenEye OEToolkits 2.0.6 | Cn1cc(c2c1ccc(c2)NC(=O)c3cc(ccn3)C#N)C4CCN(CC4)C(=O)C5CCCCC5 | | CACTVS 3.385 | Cn1cc(C2CCN(CC2)C(=O)C3CCCCC3)c4cc(NC(=O)c5cc(ccn5)C#N)ccc14 |
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| Formula | C28 H31 N5 O2 |
| Name | 4-cyano-N-{3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methyl-1H-indol-5-yl}pyridine-2-carboxamide |
| ChEMBL | CHEMBL4281109 |
| DrugBank | |
| ZINC |
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| PDB chain | 6cn5 Chain B Residue 601
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| PDB | 6cn5 Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist. |
| Resolution | 2.3 Å |
Binding residue
(original residue number in PDB) | Q286 L287 C320 H323 M365 A368 V376 F377 F388 I397 I400 F401 H479 |
Binding residue
(residue number reindexed from 1) | Q22 L23 C56 H59 M101 A104 V112 F113 F124 I133 I136 F137 H215 |
| Annotation score | 1  |
| Binding affinity | MOAD: Ki=0.02uM
BindingDB: IC50=120nM,Ki=20nM |
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| Enzyme Commision number |
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