Ligand |
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| Ligand Name: AZ12878478 | ||
| Canonical SMILES: Cc1cccc(c1)C[C@@H](C(=O)NCC#N)NC(=O)c2cc(C(C)(C)C)nn2C | ||
| Standard InChI: InChI=1S/C21H27N5O2/c1-14-7-6-8-15(11-14)12-16(19(27)23-10-9-22)24-20(28)17-13-18(21(2,3)4)25-26(17)5/h6-8,11,13,16H,10,12H2,1-5H3,(H,23,27)(H,24,28)/t16-/m0/s1 | ||
| HET Code: NOW | PubChem: 44224136 | |
| DrugBank: - | ChEMBL: CHEMBL565079 | |
| Molecular Formula: C21H27N5O2 | Mol. Weight: 381.21646 | logP: 2.0069 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 99.81 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 16.68 | 12.01 | Nitrile |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 12.6 nM |