Ligand |
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| Ligand Name: 5-[(3R,3aS,8aS)-5-(4-hydroxyphenyl)-2-oxo-2H,3H,3aH,8H,8aH-indeno[2,1-b]furan-3-yl]pentanimidamide | ||
| Canonical SMILES: NC(=N)CCCC[C@@H]1[C@@H]2[C@H](Cc3ccc(cc23)-c2ccc(O)cc2)OC1=O | ||
| Standard InChI: InChI=1S/C22H24N2O3/c23-20(24)4-2-1-3-17-21-18-11-14(13-7-9-16(25)10-8-13)5-6-15(18)12-19(21)27-22(17)26/h5-11,17,19,21,25H,1-4,12H2,(H3,23,24)/t17-,19+,21+/m1/s1 | ||
| HET Code: 166 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H24N2O3 | Mol. Weight: 364.17868 | logP: 3.73687 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 6 | TPSA: 96.4 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Lactone Addition | SER 195 | B | 18.73 | - | Gamma-Lactone |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 9 nM |