Ligand |
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| Ligand Name: Ganstigmine | ||
| Canonical SMILES: CCc1ccccc1NC(=O)Oc(c2)ccc(c2[C@@]34C)N(C)[C@H]3ON(C)CC4 | ||
| Standard InChI: InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)27-16-10-11-19-17(14-16)22(2)12-13-24(3)28-20(22)25(19)4/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)/t20-,22-/m0/s1 | ||
| HET Code: GSG | PubChem: 9823294 | |
| DrugBank: DB06525 | ChEMBL: CHEMBL121810 | |
| Molecular Formula: C22H27N3O3 | Mol. Weight: 381.20523 | logP: 4.1606 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 3 | TPSA: 54.04 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | SER 200 | A | 6.68 | - | Carbamate |  |
Binding Affinity |
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| Database Name | Value |
| BindingDB | IC50 : 5120 nM |