Structure of PDB 5vam Chain A Binding Site BS01 |
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| Ligand ID | 92J |
| InChI | InChI=1S/C28H29F3N4O4/c1-18-24(15-22(17-32-18)34-26(36)19-3-2-4-21(13-19)28(29,30)31)20-14-25(35-7-11-38-12-8-35)27(33-16-20)39-23-5-9-37-10-6-23/h2-4,13-17,23H,5-12H2,1H3,(H,34,36) |
| InChIKey | FYNMINFUAIDIFL-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | Cc1ncc(NC(=O)c2cccc(c2)C(F)(F)F)cc1c3cnc(OC4CCOCC4)c(c3)N5CCOCC5 | | OpenEye OEToolkits 2.0.6 | Cc1c(cc(cn1)NC(=O)c2cccc(c2)C(F)(F)F)c3cc(c(nc3)OC4CCOCC4)N5CCOCC5 | | ACDLabs 12.01 | c1(ncc(cc1c3cnc(c(N2CCOCC2)c3)OC4CCOCC4)NC(c5cccc(C(F)(F)F)c5)=O)C |
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| Formula | C28 H29 F3 N4 O4 |
| Name | N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide |
| ChEMBL | CHEMBL3962812 |
| DrugBank | |
| ZINC |
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| PDB chain | 5vam Chain A Residue 801
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| PDB | 5vam Design and Discovery of N-(2-Methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide (RAF709): A Potent, Selective, and Efficacious RAF Inhibitor Targeting RAS Mutant Cancers. |
| Resolution | 2.1 Å |
Binding residue
(original residue number in PDB) | A481 K483 E501 L505 L514 I527 T529 W531 C532 H574 F583 G593 D594 F595 W604 |
Binding residue
(residue number reindexed from 1) | A33 K35 E53 L57 L66 I79 T81 W83 C84 H126 F135 G145 D146 F147 W156 |
| Annotation score | 1  |
| Binding affinity | BindingDB: IC50=0.400000nM,EC50=796nM |
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