Ligand |
||
 | ||
| Ligand Name: CRA-26871 | ||
| Canonical SMILES: c1ccccc1S(=O)(=O)/N=C(\C)N[C@@H](CC2(C)CCCC2)C(=O)NC3(C#N)CCS(=O)(=O)CC3 | ||
| Standard InChI: InChI=1S/C23H32N4O5S2/c1-18(27-34(31,32)19-8-4-3-5-9-19)25-20(16-22(2)10-6-7-11-22)21(28)26-23(17-24)12-14-33(29,30)15-13-23/h3-5,8-9,20H,6-7,10-16H2,1-2H3,(H,25,27)(H,26,28)/t20-/m0/s1 | ||
| HET Code: C71 | PubChem: 11214364 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H32N4O5S2 | Mol. Weight: 508.18143 | logP: 2.30948 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 7 | TPSA: 145.56 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 17.96 | 11.57 | Nitrile |  |
Binding Affinity |
||
- |