Ligand |
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| Ligand Name: B1-[2-(3-BIPHENYL)-4-METHYLVALERYL)]AMINO-3-(2-PYRIDYLSULFONYL)AMINO-2-PROPANONE | ||
| Canonical SMILES: c1ccccc1-c2cc(ccc2)[C@@H](CC(C)C)C(=O)NCC(=O)CNS(=O)(=O)c3ccccn3 | ||
| Standard InChI: InChI=1S/C26H29N3O4S/c1-19(2)15-24(22-12-8-11-21(16-22)20-9-4-3-5-10-20)26(31)28-17-23(30)18-29-34(32,33)25-13-6-7-14-27-25/h3-14,16,19,24,29H,15,17-18H2,1-2H3,(H,28,31)/t24-/m1/s1 | ||
| HET Code: I10 | PubChem: 10814548 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C26H29N3O4S | Mol. Weight: 479.18787 | logP: 3.5421 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 11 | TPSA: 105.23 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 25 | A | 22.82 | 11.97 | Ketone |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 3.5 nM |