Ligand |
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| Ligand Name: ABPA3 | ||
| Canonical SMILES: C#Cc1cccc(c1)Nc(ncn2)c(c23)ncn3[C@H]4[C@H](O)[C@H](O)[C@H](O4)COS(=O)(=O)N | ||
| Standard InChI: InChI=1S/C18H18N6O6S/c1-2-10-4-3-5-11(6-10)23-16-13-17(21-8-20-16)24(9-22-13)18-15(26)14(25)12(30-18)7-29-31(19,27)28/h1,3-6,8-9,12,14-15,18,25-26H,7H2,(H2,19,27,28)(H,20,21,23)/t12-,14-,15-,18-/m1/s1 | ||
| HET Code: 6O2 | PubChem: 126961737 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C18H18N6O6S | Mol. Weight: 446.10086 | logP: -0.6095 |
| HBD: 4 | HBA: 11 | |
| #Rotatable Bonds: 6 | TPSA: 174.71 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | GLY 76 | D | 18.76 | - | Sulfamate |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 240 nM |