Ligand |
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| Ligand Name: 3-(4-AMINO-CYCLOHEXYL)-2-OXO-3-[(4-OXO-2-PHENYLMETHANESULFONYL-1,2,3,4-TETRAHYDRO-PYRROLO[1,2-A]PYRAZINE-6-CARBONYL)-AMINO]-PROPIONIC ACID BUTYL ESTER | ||
| Canonical SMILES: CCCCOC(=O)C(=O)[C@@H](NC(=O)c1ccc2CN(CC(=O)n12)S(=O)(=O)Cc1ccccc1)[C@H]1CC[C@H](N)CC1 | ||
| Standard InChI: InChI=1S/C28H36N4O7S/c1-2-3-15-39-28(36)26(34)25(20-9-11-21(29)12-10-20)30-27(35)23-14-13-22-16-31(17-24(33)32(22)23)40(37,38)18-19-7-5-4-6-8-19/h4-8,13-14,20-21,25H,2-3,9-12,15-18,29H2,1H3,(H,30,35)/t20-,21-,25-/m0/s1 | ||
| HET Code: 110 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C28H36N4O7S | Mol. Weight: 572.23047 | logP: 2.0022 |
| HBD: 2 | HBA: 9 | |
| #Rotatable Bonds: 11 | TPSA: 157.87 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | A | 26.97 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 0.1 nM |