Structure of PDB 6n0p Chain B Binding Site BS01 |
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| Ligand ID | K81 |
| InChI | InChI=1S/C25H25F3N4O4/c1-16-2-3-19(30-24(34)17-4-5-29-21(12-17)25(26,27)28)15-20(16)18-13-22(32-6-9-35-10-7-32)31-23(14-18)36-11-8-33/h2-5,12-15,33H,6-11H2,1H3,(H,30,34) |
| InChIKey | UEPXBTCUIIGYCY-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.6 | Cc1ccc(cc1c2cc(nc(c2)OCCO)N3CCOCC3)NC(=O)c4ccnc(c4)C(F)(F)F | | ACDLabs 12.01 | c1(nc(OCCO)cc(c1)c2c(ccc(c2)NC(c3ccnc(c3)C(F)(F)F)=O)C)N4CCOCC4 | | CACTVS 3.385 | Cc1ccc(NC(=O)c2ccnc(c2)C(F)(F)F)cc1c3cc(OCCO)nc(c3)N4CCOCC4 |
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| Formula | C25 H25 F3 N4 O4 |
| Name | N-{3-[2-(2-hydroxyethoxy)-6-(morpholin-4-yl)pyridin-4-yl]-4-methylphenyl}-2-(trifluoromethyl)pyridine-4-carboxamide |
| ChEMBL | CHEMBL4583691 |
| DrugBank | |
| ZINC |
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| PDB chain | 6n0p Chain B Residue 801
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| PDB | 6n0p Design and Discovery ofN-(3-(2-(2-Hydroxyethoxy)-6-morpholinopyridin-4-yl)-4-methylphenyl)-2-(trifluoromethyl)isonicotinamide, a Selective, Efficacious, and Well-Tolerated RAF Inhibitor Targeting RAS Mutant Cancers: The Path to the Clinic. |
| Resolution | 2.37 Å |
Binding residue
(original residue number in PDB) | I463 V471 A481 K483 E501 L505 L514 I527 T529 Q530 W531 C532 G593 D594 F595 |
Binding residue
(residue number reindexed from 1) | I15 V23 A33 K35 E53 L57 L66 I79 T81 Q82 W83 C84 G145 D146 F147 |
| Annotation score | 1  |
| Binding affinity | MOAD: Kd=1.3nM
BindingDB: IC50=0.400000nM,Kd=1.3nM |
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