Ligand |
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| Ligand Name: 7-(2-fluoro-6-hydroxyphenyl)-3-[(3R)-1-(prop-2-enoyl)pyrrolidin-3-yl]-1,4-dihydro-2,6-naphthyridin-1-one | ||
| Canonical SMILES: Oc1cccc(F)c1-c(nc2)cc(c23)C(=O)N=C(C3)[C@@H]4CCN(C4)C(=O)C=C | ||
| Standard InChI: InChI=1S/C21H18FN3O3/c1-2-19(27)25-7-6-12(11-25)16-8-13-10-23-17(9-14(13)21(28)24-16)20-15(22)4-3-5-18(20)26/h2-5,9-10,12,26H,1,6-8,11H2/t12-/m1/s1 | ||
| HET Code: MZN | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H18FN3O3 | Mol. Weight: 379.1332 | logP: 2.7651 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 82.86 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | A | 111.69 | 10.52 | Vinyl Carbonyl |  |
Binding Affinity |
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