Ligand |
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| Ligand Name: N-(adamantan-1-yl)-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetamide | ||
| Canonical SMILES: c1cccc(c12)sn(c2=O)CC(=O)NC34C[C@@H]5C[C@H](C3)C[C@@H](C5)C4 | ||
| Standard InChI: InChI=1S/C19H22N2O2S/c22-17(11-21-18(23)15-3-1-2-4-16(15)24-21)20-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,20,22)/t12-,13+,14-,19? | ||
| HET Code: 2W7 | PubChem: 4875293 | |
| DrugBank: - | ChEMBL: CHEMBL1471698 | |
| Molecular Formula: C19H22N2O2S | Mol. Weight: 342.1402 | logP: 3.148 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 51.1 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Ring Opening | CYS 126 | A | 18.97 | 99.99 | Isothiazolinone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 6110 nM |