Ligand |
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| Ligand Name: (1R,2R,4R)-4-Benzenesulfonyl-2-(morpholine-4-carbonyl)-cyclopentanecarboxylic Acid Cyanomethyl-amide | ||
| Canonical SMILES: N#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N3CCOCC3 | ||
| Standard InChI: InChI=1S/C19H23N3O5S/c20-6-7-21-18(23)16-12-15(28(25,26)14-4-2-1-3-5-14)13-17(16)19(24)22-8-10-27-11-9-22/h1-5,15-17H,7-13H2,(H,21,23)/t15-,16-,17-/m1/s1 | ||
| HET Code: QQV | PubChem: 49835673 | |
| DrugBank: - | ChEMBL: CHEMBL3093940 | |
| Molecular Formula: C19H23N3O5S | Mol. Weight: 405.13583 | logP: 0.35368 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 5 | TPSA: 116.57 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 147 | A | 12.19 | 12.37 | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 0.7 nM |