Ligand |
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| Ligand Name: 1-(3-{5-[(3-chlorobenzyl)sulfonyl]-1H-tetrazol-1-yl}phenyl)ethanone | ||
| Canonical SMILES: CC(=O)c1cccc(c1)-n2c(nnn2)S(=O)(=O)Cc3cccc(Cl)c3 | ||
| Standard InChI: InChI=1S/C16H13ClN4O3S/c1-11(22)13-5-3-7-15(9-13)21-16(18-19-20-21)25(23,24)10-12-4-2-6-14(17)8-12/h2-9H,10H2,1H3 | ||
| HET Code: 4N5 | PubChem: 2992225 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H13ClN4O3S | Mol. Weight: 376.0397 | logP: 2.4922 |
| HBD: 0 | HBA: 7 | |
| #Rotatable Bonds: 5 | TPSA: 94.81 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | CYS 117 | A | 47.69 | 11.95 | Aryl Sulfone |  |
Binding Affinity |
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