Ligand |
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| Ligand Name: 2-amino-4-chloro-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}benzamide | ||
| Canonical SMILES: Nc1cc(Cl)ccc1C(=O)NC2(C(=O)NCC#N)CCCCC2 | ||
| Standard InChI: InChI=1S/C16H19ClN4O2/c17-11-4-5-12(13(19)10-11)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,10H,1-3,6-7,9,19H2,(H,20,23)(H,21,22) | ||
| HET Code: 3Y2 | PubChem: 122186479 | |
| DrugBank: - | ChEMBL: CHEMBL3605409 | |
| Molecular Formula: C16H19ClN4O2 | Mol. Weight: 334.11966 | logP: 1.99468 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 108.01 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 17.97 | 12.56 | Nitrile |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 16 nM |