Ligand |
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| Ligand Name: 5-[(3R,3aS,8aS)-6-(3-methoxyphenyl)-2-oxo-2H,3H,3aH,8H,8aH-indeno[2,1-b]furan-3-yl]pentanimidamide | ||
| Canonical SMILES: COc1cccc(c1)-c1ccc2[C@H]3[C@H](Cc2c1)OC(=O)[C@@H]3CCCCC(N)=N | ||
| Standard InChI: InChI=1S/C23H26N2O3/c1-27-17-6-4-5-14(12-17)15-9-10-18-16(11-15)13-20-22(18)19(23(26)28-20)7-2-3-8-21(24)25/h4-6,9-12,19-20,22H,2-3,7-8,13H2,1H3,(H3,24,25)/t19-,20+,22-/m1/s1 | ||
| HET Code: 167 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H26N2O3 | Mol. Weight: 378.19434 | logP: 4.03987 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 7 | TPSA: 85.4 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Lactone Addition | SER 195 | B | 21.32 | - | Gamma-Lactone |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 18 nM |