Ligand |
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| Ligand Name: BENZOFURAN-2-CARBOXYLIC ACID {(S)-3-METHYL-1-[3-OXO-1-(PYRIDIN-2-YLSULFONYL)AZEPAN-4-YLCARBAMOYL]BUTYL}AMIDE | ||
| Canonical SMILES: c1cccc(c12)cc(o2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]3CCCN(CC3=O)S(=O)(=O)c4ccccn4 | ||
| Standard InChI: InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1 | ||
| HET Code: 2CA | PubChem: 5287468 | |
| DrugBank: DB03642 | ChEMBL: CHEMBL286364 | |
| Molecular Formula: C26H30N4O6S | Mol. Weight: 526.1886 | logP: 2.5109 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 8 | TPSA: 138.68 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 25 | A | 18.12 | 12.43 | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.16 nM |
| BindingDB | IC50 : 70-80 nM , IC50 : 70 nM , IC50 : 80 nM , Ki : 60 nM , Ki : 0.16 nM |