Ligand |
||
 | ||
| Ligand Name: (1S)-1-[(2-{[2-(dimethylamino)ethyl]disulfanyl}ethyl)amino]-2,2-diphenylpropan-1-ol | ||
| Canonical SMILES: CN(C)CCSSCCNC(=O)C(C)(c1ccccc1)c1ccccc1 | ||
| Standard InChI: InChI=1S/C21H28N2OS2/c1-21(18-10-6-4-7-11-18,19-12-8-5-9-13-19)20(24)22-14-16-25-26-17-15-23(2)3/h4-13H,14-17H2,1-3H3,(H,22,24) | ||
| HET Code: G8T | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H28N2OS2 | Mol. Weight: 388.1643 | logP: 4.0518 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 10 | TPSA: 32.34 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 42 | A | 67.66 | 99.99 | Disulfide |  |
Binding Affinity |
||
- |