Ligand |
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| Ligand Name: 7-(2,4-difluorophenyl)-3-[(3R)-1-(prop-2-enoyl)pyrrolidin-3-yl]-1,4-dihydroisoquinolin-1-one | ||
| Canonical SMILES: Fc1ccc(c(F)c1)-c(c2)ccc(c23)CC(=NC3=O)[C@@H]4CCN(C4)C(=O)C=C | ||
| Standard InChI: InChI=1S/C22H18F2N2O2/c1-2-21(27)26-8-7-15(12-26)20-10-14-4-3-13(9-18(14)22(28)25-20)17-6-5-16(23)11-19(17)24/h2-6,9,11,15H,1,7-8,10,12H2/t15-/m1/s1 | ||
| HET Code: MZQ | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H18F2N2O2 | Mol. Weight: 380.13364 | logP: 3.8036 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 3 | TPSA: 49.74 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | A | 112.26 | 10.48 | Vinyl Carbonyl |  |
Binding Affinity |
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