Ligand |
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| Ligand Name: 6-chloro-N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-nitropyridin-2-amine | ||
| Canonical SMILES: [O-][N+](=O)c1ccc(Cl)nc1Nc2ncc(C(F)(F)F)cc2Cl | ||
| Standard InChI: InChI=1S/C11H5Cl2F3N4O2/c12-6-3-5(11(14,15)16)4-17-9(6)19-10-7(20(21)22)1-2-8(13)18-10/h1-4H,(H,17,18,19) | ||
| HET Code: 99K | PubChem: 145993995 | |
| DrugBank: - | ChEMBL: CHEMBL4294665 | |
| Molecular Formula: C11H5Cl2F3N4O2 | Mol. Weight: 351.97415 | logP: 4.454 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 3 | TPSA: 80.95 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | CYS 552 | A | 34.17 | 10.99 | Aryl Halide |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 32 nM |