Ligand |
||
 | ||
| Ligand Name: 2,5-dibromo-N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]benzene-1-sulfonamide | ||
| Canonical SMILES: N#CN1C[C@@H](C[C@@H]1C)NS(=O)(=O)c2cc(Br)ccc2Br | ||
| Standard InChI: InChI=1S/C12H13Br2N3O2S/c1-8-4-10(6-17(8)7-15)16-20(18,19)12-5-9(13)2-3-11(12)14/h2-3,5,8,10,16H,4,6H2,1H3/t8-,10+/m0/s1 | ||
| HET Code: LXV | PubChem: 25174148 | |
| DrugBank: - | ChEMBL: CHEMBL1672434 | |
| Molecular Formula: C12H13Br2N3O2S | Mol. Weight: 420.90952 | logP: 2.43378 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 73.2 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 234 | A | 20.32 | 11.64 | Cyanamide |  |
Binding Affinity |
||
- |