Ligand |
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| Ligand Name: (2S)-2-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetamido]-N-({[(2E)-3-methanesulfonylprop-2-en-1-yl]carbamoyl}methyl)-3,3-dimethylbutanamide | ||
| Canonical SMILES: Clc1cc(cc(Cl)c1)[C@H](NCC)C(=O)N[C@@H](C(C)(C)C)C(=O)NCC(=O)NC/C=C/S(=O)(=O)C | ||
| Standard InChI: InChI=1S/C22H32Cl2N4O5S/c1-6-25-18(14-10-15(23)12-16(24)11-14)20(30)28-19(22(2,3)4)21(31)27-13-17(29)26-8-7-9-34(5,32)33/h7,9-12,18-19,25H,6,8,13H2,1-5H3,(H,26,29)(H,27,31)(H,28,30)/b9-7+/t18-,19+/m0/s1 | ||
| HET Code: 3VK | PubChem: 118720238 | |
| DrugBank: - | ChEMBL: CHEMBL3354498 | |
| Molecular Formula: C22H32Cl2N4O5S | Mol. Weight: 534.14703 | logP: 1.9656 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 11 | TPSA: 133.47 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 122 | A | 12.43 | 13.2 | Vinyl Sulfonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : <1 nM |