BDBM221048 US9284322, varenicline::US9303017, Varenicline

SMILES: C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21

InChI Key: InChIKey=JQSHBVHOMNKWFT-DTORHVGOSA-N

Data: 11 KI  2 IC50  2 EC50

PDB links: 7 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 221048   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Neuronal acetylcholine receptor Alpha-4/Beta-2 (Homo sapiens (Human))	BDBM221048 (US9284322, varenicline | US9303017, Varenicline) Show SMILES C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21 Show 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+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem	PDB PubMed	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method				J Med Chem 63: 2833-2853 (2020)
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuronal acetylcholine receptor Alpha-4/Beta-2 (Homo sapiens (Human))	BDBM221048 (US9284322, varenicline | US9303017, Varenicline) Show SMILES C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21 Show 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+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem	PDB US Patent	0.120	-12.6	n/a	n/a	n/a	n/a	n/a	7.4	4
Georgetown University; Duke University US Patent					Assay Description Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair				3D Structure (crystal)
nAChR alpha4 beta2 subtype (Rattus norvegicus (Rat))	BDBM221048 (US9284322, varenicline | US9303017, Varenicline) Show SMILES C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21 Show 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+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem	PDB US Patent	0.120	-13.5	n/a	n/a	n/a	n/a	n/a	7.4	25
Research Triangle Institute US Patent					Assay Description Adult male rat cerebral cortices (Pelfreeze Biological, Rogers, Ark.) were homogenized in 39 volumes of ice-cold 50 mM Tris buffer (pH 7.4 at 4° C.) ...				US Patent US9284322 (2016) BindingDB Entry DOI: 10.7270/Q2QV3KCV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuronal acetylcholine receptor protein alpha-2/beta-2 subunit (Rattus norvegicus (Rat))	BDBM221048 (US9284322, varenicline | US9303017, Varenicline) Show SMILES C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21 Show 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+	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem	PDB US Patent	0.480	-11.8	n/a	n/a	n/a	n/a	n/a	7.4	4
Georgetown University; Duke University US Patent					Assay Description Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuronal acetylcholine receptor Alpha-3/Beta-2 (Rattus norvegicus (Rat))	BDBM221048 (US9284322, varenicline | US9303017, Varenicline) Show SMILES C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21 Show 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+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem	PDB US Patent	2.5	-10.9	n/a	n/a	n/a	n/a	n/a	7.4	4
Georgetown University; Duke University US Patent					Assay Description Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuronal acetylcholine receptor protein alpha-4/beta-4 subunit (Rattus norvegicus (Rat))	BDBM221048 (US9284322, varenicline | US9303017, Varenicline) Show SMILES C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21 Show 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+	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem	PDB US Patent	28	-9.57	n/a	n/a	n/a	n/a	n/a	7.4	4
Georgetown University; Duke University US Patent					Assay Description Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuronal acetylcholine receptor (Rattus norvegicus (Rat))	BDBM221048 (US9284322, varenicline | US9303017, Varenicline) Show SMILES C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21 Show 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+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem	US Patent	32.5	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Research Triangle Institute US Patent					Assay Description Adult male rat cerebral cortices (Pel-Freez Biologicals, Rogers, Ark.) were homogenized (polytron) in 39 volumes of ice-cold 50 mM Tris buffer (assay...				US Patent US9284322 (2016) BindingDB Entry DOI: 10.7270/Q2QV3KCV
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor (Rattus norvegicus (Rat))	BDBM221048 (US9284322, varenicline | US9303017, Varenicline) Show SMILES C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21 Show 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+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem	US Patent	37	-9.42	n/a	n/a	n/a	n/a	n/a	7.4	4
Georgetown University; Duke University US Patent					Assay Description Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor; alpha3/beta4 (Homo sapiens (Human))	BDBM221048 (US9284322, varenicline | US9303017, Varenicline) Show SMILES C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21 Show 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+	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem	PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in IMR32 cell membrane by microbeta scintillation counting method				J Med Chem 63: 2833-2853 (2020)
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-2/Beta-4 (Rattus norvegicus (Rat))	BDBM221048 (US9284322, varenicline | US9303017, Varenicline) Show SMILES C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21 Show 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+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem	US Patent	94	-8.90	n/a	n/a	n/a	n/a	n/a	7.4	4
Georgetown University; Duke University US Patent					Assay Description Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-3/Beta-4 (Rattus norvegicus (Rat))	BDBM221048 (US9284322, varenicline | US9303017, Varenicline) Show SMILES C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21 Show 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+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem	US Patent	390	-8.12	n/a	n/a	n/a	n/a	n/a	7.4	4
Georgetown University; Duke University US Patent					Assay Description Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-3/Beta-4 (Rattus norvegicus (Rat))	BDBM221048 (US9284322, varenicline | US9303017, Varenicline) Show SMILES C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21 Show 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+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem	US Patent	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University; Duke University US Patent					Assay Description IC50(10′): The functional properties of the ligands were determined by 86Rb+ efflux assays in cells expressing α3β4 and α4β...				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2 (Homo sapiens (Human))	BDBM221048 (US9284322, varenicline | US9303017, Varenicline) Show SMILES C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21 Show 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+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	94	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University; Duke University US Patent					Assay Description IC50(10′): The functional properties of the ligands were determined by 86Rb+ efflux assays in cells expressing α3β4 and α4β...				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuronal acetylcholine receptor Alpha-4/Beta-2 (Homo sapiens (Human))	BDBM221048 (US9284322, varenicline | US9303017, Varenicline) Show SMILES C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21 Show 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+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	n/a	n/a	950	n/a	n/a	n/a	n/a
Georgetown University; Duke University US Patent					Assay Description The functional properties of the ligands were determined by 86Rb+ efflux assays in cells expressing α3β4 and α4β2 nAChR subtypes....				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuronal acetylcholine receptor Alpha-3/Beta-4 (Rattus norvegicus (Rat))	BDBM221048 (US9284322, varenicline | US9303017, Varenicline) Show SMILES C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21 Show 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+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem	US Patent	n/a	n/a	n/a	n/a	2.20E+4	n/a	n/a	n/a	n/a
Georgetown University; Duke University US Patent					Assay Description The functional properties of the ligands were determined by 86Rb+ efflux assays in cells expressing α3β4 and α4β2 nAChR subtypes....				US Patent US9303017 (2016) BindingDB Entry DOI: 10.7270/Q25X27SF
					More data for this Ligand-Target Pair