Ligand |
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| Ligand Name: N-(cyanomethyl)-2-({3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxyphenyl}formamido)acetamide | ||
| Canonical SMILES: N#CCNC(=O)CNC(=O)c1ccc(OC)c(c1)C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2 | ||
| Standard InChI: InChI=1S/C22H21Cl2N3O4/c1-22(2,14-9-15(23)11-16(24)10-14)20(29)17-8-13(4-5-18(17)31-3)21(30)27-12-19(28)26-7-6-25/h4-5,8-11H,7,12H2,1-3H3,(H,26,28)(H,27,30) | ||
| HET Code: 3VJ | PubChem: 118720232 | |
| DrugBank: - | ChEMBL: CHEMBL3354492 | |
| Molecular Formula: C22H21Cl2N3O4 | Mol. Weight: 461.0909 | logP: 3.53208 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 8 | TPSA: 108.29 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 122 | A | 13.86 | 13.66 | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 40 nM |