Ligand |
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| Ligand Name: (2R)-N-{2-[(2-aminoethyl)disulfanyl]ethyl}-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxamide | ||
| Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCC[C@@H]1C(=O)NCCSSCCN | ||
| Standard InChI: InChI=1S/C16H25N3O3S3/c1-13-4-6-14(7-5-13)25(21,22)19-10-2-3-15(19)16(20)18-9-12-24-23-11-8-17/h4-7,15H,2-3,8-12,17H2,1H3,(H,18,20)/t15-/m1/s1 | ||
| HET Code: TP2 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H25N3O3S3 | Mol. Weight: 403.1058 | logP: 1.60442 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 9 | TPSA: 92.5 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 146 | A | 38.62 | 99.99 | Disulfide |  |
Binding Affinity |
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