Ligand

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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
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SHOW
Soluble acetylcholine receptor Q8WSF8 (Q8WSF8_APLCA) Aplysia californica 5AIN
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SHOW
Neuronal acetylcholine receptor subunit alpha-4 P43681 (ACHA4_HUMAN) Homo sapiens 6UR8
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SHOW