Ligand |
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| Ligand Name: HUPERZINE B | ||
| HET ID: HUB | PubChem: 5462442 | |
| DrugBank: DB03348 | ChEMBL: CHEMBL245079 | |
| Canonical SMILES: CC1=C[C@H]2Cc3c([C@@]4(C1)[C@@H]2CCCN4)ccc(=O)[nH]3 | ||
| Standard InChI: InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1 | ||
| Molecular Formula: C16H20N2O | Mol. Weight: 256.3428 | Heavy Atoms: 19 |
| Charge: 0 | Is Chiral: True | logP: 2.4209 |
| HBD: 2 | HBA: 2 | TPSA: 44.89 |
| #Bonds: 25 | #Rotatable Bonds: 0 | Shape Complexity: 0.5625 |
| Stereocomplexity: 0.1875 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 334 nM |
| BindingDB | Ki : 334 nM |
| Binding MOAD | Ki : 334 nM |