Ligand |
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| Ligand Name: (3S,4S)-1-(benzenesulfonyl)-N-(cyanomethyl)-4-(morpholine-4-carbonyl)pyrrolidine-3-carboxamide | ||
| Canonical SMILES: N#CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N3CCOCC3 | ||
| Standard InChI: InChI=1S/C18H22N4O5S/c19-6-7-20-17(23)15-12-22(28(25,26)14-4-2-1-3-5-14)13-16(15)18(24)21-8-10-27-11-9-21/h1-5,15-16H,7-13H2,(H,20,23)/t15-,16-/m1/s1 | ||
| HET Code: 2EW | PubChem: 72793721 | |
| DrugBank: - | ChEMBL: CHEMBL3093943 | |
| Molecular Formula: C18H22N4O5S | Mol. Weight: 406.1311 | logP: -0.57812 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 5 | TPSA: 119.81 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 147 | A | 14.01 | 12.06 | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 271 nM |