Ligand |
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| Ligand Name: (2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetamido]-3-methylpentanamide | ||
| Canonical SMILES: Clc1cc(cc(Cl)c1)[C@@H](N(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCc2ccnc(n2)C#N | ||
| Standard InChI: InChI=1S/C22H26Cl2N6O2/c1-5-13(2)19(21(31)27-12-17-6-7-26-18(11-25)28-17)29-22(32)20(30(3)4)14-8-15(23)10-16(24)9-14/h6-10,13,19-20H,5,12H2,1-4H3,(H,27,31)(H,29,32)/t13-,19-,20+/m0/s1 | ||
| HET Code: 3FU | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H26Cl2N6O2 | Mol. Weight: 476.14944 | logP: 3.10508 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 9 | TPSA: 111.01 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 122 | A | 11.73 | 11.46 | Nitrile |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 60 nM |