Ligand |
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| Ligand Name: N-{(1R)-3-phenyl-1-[2-(phenylsulfonyl)ethenyl]propyl}-N~2~-(piperazin-1-ylcarbonyl)-L-leucinamide | ||
| Canonical SMILES: CC(C)C[C@H](NC(=O)N1CCNCC1)C(=O)N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)c1ccccc1 | ||
| Standard InChI: InChI=1S/C28H38N4O4S/c1-22(2)21-26(31-28(34)32-18-16-29-17-19-32)27(33)30-24(14-13-23-9-5-3-6-10-23)15-20-37(35,36)25-11-7-4-8-12-25/h3-12,15,20,22,24,26,29H,13-14,16-19,21H2,1-2H3,(H,30,33)(H,31,34)/b20-15+/t24-,26-/m0/s1 | ||
| HET Code: 0D6 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C28H38N4O4S | Mol. Weight: 526.26135 | logP: 3.1211 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 11 | TPSA: 107.61 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 25 | A | 17.02 | 13.25 | Vinyl Sulfonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 11.5 nM |