Ligand |
||
 | ||
| Ligand Name: 1-{4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}prop-2-en-1-one | ||
| Canonical SMILES: c1n[nH]c(c12)ccc(C)c2-c(c(Cl)c3)cc(c34)ncnc4N5CCN(CC5)C(=O)C=C | ||
| Standard InChI: InChI=1S/C23H21ClN6O/c1-3-21(31)29-6-8-30(9-7-29)23-16-10-18(24)15(11-20(16)25-13-26-23)22-14(2)4-5-19-17(22)12-27-28-19/h3-5,10-13H,1,6-9H2,2H3,(H,27,28) | ||
| HET Code: MKZ | PubChem: 118019010 | |
| DrugBank: - | ChEMBL: CHEMBL4536127 | |
| Molecular Formula: C23H21ClN6O | Mol. Weight: 432.14655 | logP: 3.96952 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 3 | TPSA: 78.01 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | A | 110.39 | 10.38 | Vinyl Carbonyl |  |
Binding Affinity |
||
- |