Ligand |
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| Ligand Name: 5-{[3,5-bis(trifluoromethyl)phenyl]amino}-3-hydroxy-1,2-thiazole-4-carbonitrile | ||
| Canonical SMILES: O=c1[nH]sc(c1C#N)Nc2cc(C(F)(F)F)cc(c2)C(F)(F)F | ||
| Standard InChI: InChI=1S/C12H5F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)20-10-8(4-19)9(22)21-23-10/h1-3,20H,(H,21,22) | ||
| HET Code: 221 | PubChem: 16727885 | |
| DrugBank: - | ChEMBL: CHEMBL387834 | |
| Molecular Formula: C12H5F6N3OS | Mol. Weight: 353.00574 | logP: 4.08928 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 68.68 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Ring Opening | CYS 366 | A | 48.3 | 99.99 | Isothiazolinone |  |
Binding Affinity |
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