Ligand |
||
 | ||
| Ligand Name: AZ13010160 | ||
| Canonical SMILES: Cn1nc(cc1C(=O)N[C@@H](Cc1cccc(c1)-c1nnc(CN)o1)C(=O)NCC#N)C(C)(C)C | ||
| Standard InChI: InChI=1S/C23H28N8O3/c1-23(2,3)18-12-17(31(4)30-18)21(33)27-16(20(32)26-9-8-24)11-14-6-5-7-15(10-14)22-29-28-19(13-25)34-22/h5-7,10,12,16H,9,11,13,25H2,1-4H3,(H,26,32)(H,27,33)/t16-/m0/s1 | ||
| HET Code: BD3 | PubChem: 44517711 | |
| DrugBank: - | ChEMBL: CHEMBL557455 | |
| Molecular Formula: C23H28N8O3 | Mol. Weight: 464.22842 | logP: 1.20718 |
| HBD: 3 | HBA: 9 | |
| #Rotatable Bonds: 8 | TPSA: 164.75 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 17.72 | 13.23 | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 2 nM |