Ligand |
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| Ligand Name: Odanacatib | ||
| Canonical SMILES: C1CC1(C#N)NC(=O)[C@H](CC(F)(C)C)N[C@H](C(F)(F)F)c2ccc(cc2)-c3ccc(cc3)S(=O)(=O)C | ||
| Standard InChI: InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1 | ||
| HET Code: 7AS | PubChem: 10152654 | |
| DrugBank: DB06670 | ChEMBL: CHEMBL481611 | |
| Molecular Formula: C25H27F4N3O3S | Mol. Weight: 525.1709 | logP: 4.62928 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 9 | TPSA: 99.06 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 17.38 | 12.41 | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.18 nM |