Ligand |
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| Ligand Name: 4-amino-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-3-fluorobenzamide | ||
| Canonical SMILES: Nc1ccc(cc1F)C(=O)NC2(C(=O)NCC#N)CCCCC2 | ||
| Standard InChI: InChI=1S/C16H19FN4O2/c17-12-10-11(4-5-13(12)19)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: 3XT | PubChem: 91885514 | |
| DrugBank: - | ChEMBL: CHEMBL3605413 | |
| Molecular Formula: C16H19FN4O2 | Mol. Weight: 318.1492 | logP: 1.48038 |
| 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 | 16.24 | 13.56 | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| BindingDB | Ki : 22 nM |
| Binding MOAD | Ki : 22 nM |