Ligand |
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| Ligand Name: 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid | ||
| Canonical SMILES: Cc1cc2c(c(C(O)=O)n(Cc3cc4ccccc4nc3Cl)c2cc1F)-c1ccc[nH]c1=O | ||
| Standard InChI: InChI=1S/C25H17ClFN3O3/c1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33) | ||
| HET Code: 2F3 | PubChem: 25226377 | |
| DrugBank: - | ChEMBL: CHEMBL3092124 | |
| Molecular Formula: C25H17ClFN3O3 | Mol. Weight: 461.09424 | logP: 5.39222 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 87.98 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | CYS 366 | A | 48.61 | 15.51 | Aryl Halide |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 13 nM |