Ligand Download |
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Ligand Name: VARENICLINE | ||
HET ID: QMR | PubChem: 5310966 | |
DrugBank: DB01273 | ChEMBL: CHEMBL1076903 | |
Canonical SMILES: N1C[C@@H]2C[C@H](C1)c1c2cc2c(c1)nccn2 | ||
Standard InChI: InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+ | ||
Molecular Formula: C13H13N3 | Mol. Weight: 211.26242 | Heavy Atoms: 16 |
Charge: 0 | Is Chiral: True | logP: 2.1327 |
HBD: 1 | HBA: 3 | TPSA: 37.81 |
#Bonds: 21 | #Rotatable Bonds: 0 | Shape Complexity: 0.3846154 |
Stereocomplexity: 0.15384616 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | Binding Affinity | Binding Database | Complex Card |
Soluble acetylcholine receptor | Q8WSF8 (Q8WSF8_APLCA) | Aplysia californica | 4AFT | Kd : 342.0 nM | PDBBind | SHOW |
Achbp | I6L8L2 (I6L8L2_CAPTE) | Capitella teleta | 4AFG | Ki : 5.0 nM | PDBBind | SHOW |
Achbp | I6L8L2 (I6L8L2_CAPTE) | Capitella teleta | 4AFG | Ki : 5.0 nM | Binding MOAD | SHOW |
Neuronal acetylcholine receptor subunit alpha-4 | P43681 (ACHA4_HUMAN) | Homo sapiens | 6USF |
- |
- |
SHOW |
Soluble acetylcholine receptor | Q8WSF8 (Q8WSF8_APLCA) | Aplysia californica | 5AIN |
- |
- |
SHOW |
Neuronal acetylcholine receptor subunit alpha-4 | P43681 (ACHA4_HUMAN) | Homo sapiens | 6UR8 |
- |
- |
SHOW |