Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50000725   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Rattus norvegicus (Rat))	BDBM50259714 (CHEMBL4101001) Show SMILES CN1CCC[C@H]1c1cc2ccccc2o1 |r| Show InChI InChI=1S/C13H15NO/c1-14-8-4-6-11(14)13-9-10-5-2-3-7-12(10)15-13/h2-3,5,7,9,11H,4,6,8H2,1H3/t11-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Displacement of [3H](-)cytisine from rat whole brain alpha4beta2 nAChR				Eur J Med Chem 125: 1132-1144 (2017) Article DOI: 10.1016/j.ejmech.2016.10.048 BindingDB Entry DOI: 10.7270/Q2PZ5C8H
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4 (Homo sapiens (Human))	BDBM50113482 (CHEMBL3603941) Show SMILES [H][C@]1(CCCN1C)[C@@H](C)Oc1cccc(O)c1 |r| Show InChI InChI=1S/C13H19NO2/c1-10(13-7-4-8-14(13)2)16-12-6-3-5-11(15)9-12/h3,5-6,9-10,13,15H,4,7-8H2,1-2H3/t10-,13+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	257	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cells pretreated for 5 mins followed by [3H]epibatidine addition aft...				Eur J Med Chem 125: 1132-1144 (2017) Article DOI: 10.1016/j.ejmech.2016.10.048 BindingDB Entry DOI: 10.7270/Q2PZ5C8H
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4 (Homo sapiens (Human))	BDBM82070 (CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...) Show SMILES CN1CCC[C@H]1c1cccnc1 |r| Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	261	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cells pretreated for 5 mins followed by [3H]epibatidine addition aft...				Eur J Med Chem 125: 1132-1144 (2017) Article DOI: 10.1016/j.ejmech.2016.10.048 BindingDB Entry DOI: 10.7270/Q2PZ5C8H
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4 (Homo sapiens (Human))	BDBM50114015 (CHEMBL3603939) Show SMILES COc1ccc(O)cc1OC[C@@H]1CCCN1C |r| Show InChI InChI=1S/C13H19NO3/c1-14-7-3-4-10(14)9-17-13-8-11(15)5-6-12(13)16-2/h5-6,8,10,15H,3-4,7,9H2,1-2H3/t10-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	271	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cells pretreated for 5 mins followed by [3H]epibatidine addition aft...				Eur J Med Chem 125: 1132-1144 (2017) Article DOI: 10.1016/j.ejmech.2016.10.048 BindingDB Entry DOI: 10.7270/Q2PZ5C8H
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4 (Homo sapiens (Human))	BDBM50357065 (CHEMBL1917232) Show SMILES CN1CCC[C@H]1[C@H]1COc2ccc(O)cc2O1 |r| Show InChI InChI=1S/C13H17NO3/c1-14-6-2-3-10(14)13-8-16-11-5-4-9(15)7-12(11)17-13/h4-5,7,10,13,15H,2-3,6,8H2,1H3/t10-,13+/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cells pretreated for 5 mins followed by [3H]epibatidine addition aft...				Eur J Med Chem 125: 1132-1144 (2017) Article DOI: 10.1016/j.ejmech.2016.10.048 BindingDB Entry DOI: 10.7270/Q2PZ5C8H
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4 (Homo sapiens (Human))	BDBM50194315 ((2R,2'S)-2-(1-methyl-2-pyrrolidinyl)-1,4-benzodiox...) Show SMILES CN1CCC[C@H]1[C@@H]1COc2ccccc2O1 Show InChI InChI=1S/C13H17NO2/c1-14-8-4-5-10(14)13-9-15-11-6-2-3-7-12(11)16-13/h2-3,6-7,10,13H,4-5,8-9H2,1H3/t10-,13-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cells pretreated for 5 mins followed by [3H]epibatidine addition aft...				Eur J Med Chem 125: 1132-1144 (2017) Article DOI: 10.1016/j.ejmech.2016.10.048 BindingDB Entry DOI: 10.7270/Q2PZ5C8H
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4 (Homo sapiens (Human))	BDBM50259712 (CHEMBL4061221) Show SMILES [H][C@]1(CCCN1C)[C@]1([H])COc2ccncc2O1 |r| Show InChI InChI=1S/C12H16N2O2/c1-14-6-2-3-9(14)12-8-15-10-4-5-13-7-11(10)16-12/h4-5,7,9,12H,2-3,6,8H2,1H3/t9-,12-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	5.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cells pretreated for 5 mins followed by [3H]epibatidine addition aft...				Eur J Med Chem 125: 1132-1144 (2017) Article DOI: 10.1016/j.ejmech.2016.10.048 BindingDB Entry DOI: 10.7270/Q2PZ5C8H
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4 (Homo sapiens (Human))	BDBM50256279 ((2S,2'S)-2-(1-methyl-2-pyrrolidinyl)-1,4-benzodiox...) Show SMILES CN1CCC[C@H]1[C@H]1COc2ccccc2O1 |r| Show InChI InChI=1S/C13H17NO2/c1-14-8-4-5-10(14)13-9-15-11-6-2-3-7-12(11)16-13/h2-3,6-7,10,13H,4-5,8-9H2,1H3/t10-,13+/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cells pretreated for 5 mins followed by [3H]epibatidine addition aft...				Eur J Med Chem 125: 1132-1144 (2017) Article DOI: 10.1016/j.ejmech.2016.10.048 BindingDB Entry DOI: 10.7270/Q2PZ5C8H
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4 (Homo sapiens (Human))	BDBM50259715 (CHEMBL4076895) Show SMILES [H][C@]1(CCCN1C)[C@@]1([H])COc2ccncc2O1 |r| Show InChI InChI=1S/C12H16N2O2/c1-14-6-2-3-9(14)12-8-15-10-4-5-13-7-11(10)16-12/h4-5,7,9,12H,2-3,6,8H2,1H3/t9-,12+/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	8.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cells pretreated for 5 mins followed by [3H]epibatidine addition aft...				Eur J Med Chem 125: 1132-1144 (2017) Article DOI: 10.1016/j.ejmech.2016.10.048 BindingDB Entry DOI: 10.7270/Q2PZ5C8H
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4 (Homo sapiens (Human))	BDBM50259713 (CHEMBL4095303) Show SMILES [H][C@]1(CCCN1C)[C@]1([H])COc2ncccc2O1 |r| Show InChI InChI=1S/C12H16N2O2/c1-14-7-3-4-9(14)11-8-15-12-10(16-11)5-2-6-13-12/h2,5-6,9,11H,3-4,7-8H2,1H3/t9-,11-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.62E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cells pretreated for 5 mins followed by [3H]epibatidine addition aft...				Eur J Med Chem 125: 1132-1144 (2017) Article DOI: 10.1016/j.ejmech.2016.10.048 BindingDB Entry DOI: 10.7270/Q2PZ5C8H
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4 (Homo sapiens (Human))	BDBM50259716 (CHEMBL4074865) Show SMILES [H][C@]1(CCCN1C)[C@@]1([H])COc2ncccc2O1 |r| Show InChI InChI=1S/C12H16N2O2/c1-14-7-3-4-9(14)11-8-15-12-10(16-11)5-2-6-13-12/h2,5-6,9,11H,3-4,7-8H2,1H3/t9-,11+/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cells pretreated for 5 mins followed by [3H]epibatidine addition aft...				Eur J Med Chem 125: 1132-1144 (2017) Article DOI: 10.1016/j.ejmech.2016.10.048 BindingDB Entry DOI: 10.7270/Q2PZ5C8H
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4 (Homo sapiens (Human))	BDBM50194315 ((2R,2'S)-2-(1-methyl-2-pyrrolidinyl)-1,4-benzodiox...) Show SMILES CN1CCC[C@H]1[C@@H]1COc2ccccc2O1 Show InChI InChI=1S/C13H17NO2/c1-14-8-4-5-10(14)13-9-15-11-6-2-3-7-12(11)16-13/h2-3,6-7,10,13H,4-5,8-9H2,1H3/t10-,13-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.78E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Antagonist activity at human alpha3beta4 nAChR expressed in GH4CL cells by whole-cell patch clamp method				Eur J Med Chem 125: 1132-1144 (2017) Article DOI: 10.1016/j.ejmech.2016.10.048 BindingDB Entry DOI: 10.7270/Q2PZ5C8H
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Homo sapiens (Human))	BDBM50194315 ((2R,2'S)-2-(1-methyl-2-pyrrolidinyl)-1,4-benzodiox...) Show SMILES CN1CCC[C@H]1[C@@H]1COc2ccccc2O1 Show InChI InChI=1S/C13H17NO2/c1-14-8-4-5-10(14)13-9-15-11-6-2-3-7-12(11)16-13/h2-3,6-7,10,13H,4-5,8-9H2,1H3/t10-,13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.36E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Antagonist activity at human alpha4beta2 nAChR expressed in GH4CL cells by whole-cell patch clamp method				Eur J Med Chem 125: 1132-1144 (2017) Article DOI: 10.1016/j.ejmech.2016.10.048 BindingDB Entry DOI: 10.7270/Q2PZ5C8H
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Homo sapiens (Human))	BDBM50259713 (CHEMBL4095303) Show SMILES [H][C@]1(CCCN1C)[C@]1([H])COc2ncccc2O1 |r| Show InChI InChI=1S/C12H16N2O2/c1-14-7-3-4-9(14)11-8-15-12-10(16-11)5-2-6-13-12/h2,5-6,9,11H,3-4,7-8H2,1H3/t9-,11-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.01E+4	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Partial agonist activity at human alpha4beta2 nAChR expressed in GH4CL cells by whole-cell patch clamp method				Eur J Med Chem 125: 1132-1144 (2017) Article DOI: 10.1016/j.ejmech.2016.10.048 BindingDB Entry DOI: 10.7270/Q2PZ5C8H
					More data for this Ligand-Target Pair