Ligand |
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| Ligand Name: (4R,7R)-3-[(4-methoxyphenyl)methyl]-3,5,6,7-tetrahydrospiro[1,2,3-benzotriazole-4,2'-oxiran]-7-yl N-(propan-2-yl)carbamate | ||
| Canonical SMILES: COc1ccc(cc1)Cn2nnc(c2[C@]34CO3)[C@@H](CC4)OC(=O)NC(C)C | ||
| Standard InChI: InChI=1S/C19H24N4O4/c1-12(2)20-18(24)27-15-8-9-19(11-26-19)17-16(15)21-22-23(17)10-13-4-6-14(25-3)7-5-13/h4-7,12,15H,8-11H2,1-3H3,(H,20,24)/t15-,19+/m1/s1 | ||
| HET Code: 52T | PubChem: 90082686 | |
| DrugBank: - | ChEMBL: CHEMBL4555571 | |
| Molecular Formula: C19H24N4O4 | Mol. Weight: 372.17975 | logP: 2.53 |
| HBD: 1 | HBA: 7 | |
| #Rotatable Bonds: 5 | TPSA: 90.8 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | HIS 231 | A | 56.6 | 1.18 | Epoxide |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 220 nM |