Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50040428   

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
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM82247 (8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-b...) Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c1ccccc1 |r| Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.940	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]-SCH-23390 from human dopamine D1 receptor expressed in HEK293 cells after 30 mins by scintillation counting				Bioorg Med Chem 20: 6366-74 (2012) Article DOI: 10.1016/j.bmc.2012.08.058 BindingDB Entry DOI: 10.7270/Q2G161X3
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50394089 (CHEMBL2158640) Show SMILES CCCN1C[C@@H](C[C@H]2[C@H]1CCc1cc(O)c(O)cc21)c1ccc(O)cc1 |r| Show InChI InChI=1S/C22H27NO3/c1-2-9-23-13-16(14-3-6-17(24)7-4-14)10-19-18-12-22(26)21(25)11-15(18)5-8-20(19)23/h3-4,6-7,11-12,16,19-20,24-26H,2,5,8-10,13H2,1H3/t16-,19-,20-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cells after 30 mins by scintillation counting				Bioorg Med Chem 20: 6366-74 (2012) Article DOI: 10.1016/j.bmc.2012.08.058 BindingDB Entry DOI: 10.7270/Q2G161X3
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50001888 ((chloropromazine) [3-(2-Chloro-phenothiazin-10-yl)...) Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12 Show InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]-N-methylspiperone from human dopamine D2long receptor expressed in HEK293 cells after 30 mins by scintillation counting				Bioorg Med Chem 20: 6366-74 (2012) Article DOI: 10.1016/j.bmc.2012.08.058 BindingDB Entry DOI: 10.7270/Q2G161X3
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50001888 ((chloropromazine) [3-(2-Chloro-phenothiazin-10-yl)...) Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12 Show InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cells after 30 mins by scintillation counting				Bioorg Med Chem 20: 6366-74 (2012) Article DOI: 10.1016/j.bmc.2012.08.058 BindingDB Entry DOI: 10.7270/Q2G161X3
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50020222 ((+/-)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthal...) Show SMILES CCCN(CCC)C1CCc2ccc(O)cc2C1 Show InChI InChI=1S/C16H25NO/c1-3-9-17(10-4-2)15-7-5-13-6-8-16(18)12-14(13)11-15/h6,8,12,15,18H,3-5,7,9-11H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	6.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cells after 30 mins by scintillation counting				Bioorg Med Chem 20: 6366-74 (2012) Article DOI: 10.1016/j.bmc.2012.08.058 BindingDB Entry DOI: 10.7270/Q2G161X3
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50325822 (CHEMBL1224527 | trans-(5R)-5-phenyl-1,2,3,4,4a,5,6...) Show SMILES Oc1ccc2[C@@H]3CNCC[C@H]3[C@@H](Cc2c1O)c1ccccc1 |r| Show InChI InChI=1S/C19H21NO2/c21-18-7-6-13-16(19(18)22)10-15(12-4-2-1-3-5-12)14-8-9-20-11-17(13)14/h1-7,14-15,17,20-22H,8-11H2/t14-,15-,17-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]-SCH-23390 from human dopamine D1 receptor expressed in HEK293 cells after 30 mins by scintillation counting				Bioorg Med Chem 20: 6366-74 (2012) Article DOI: 10.1016/j.bmc.2012.08.058 BindingDB Entry DOI: 10.7270/Q2G161X3
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50394091 (CHEMBL2158636) Show SMILES Oc1ccc(cc1)[C@H]1CN[C@@H]2CCc3cc(O)c(O)cc3[C@H]2C1 |r| Show InChI InChI=1S/C19H21NO3/c21-14-4-1-11(2-5-14)13-7-16-15-9-19(23)18(22)8-12(15)3-6-17(16)20-10-13/h1-2,4-5,8-9,13,16-17,20-23H,3,6-7,10H2/t13-,16-,17-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cells after 30 mins by scintillation counting				Bioorg Med Chem 20: 6366-74 (2012) Article DOI: 10.1016/j.bmc.2012.08.058 BindingDB Entry DOI: 10.7270/Q2G161X3
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50394089 (CHEMBL2158640) Show SMILES CCCN1C[C@@H](C[C@H]2[C@H]1CCc1cc(O)c(O)cc21)c1ccc(O)cc1 |r| Show InChI InChI=1S/C22H27NO3/c1-2-9-23-13-16(14-3-6-17(24)7-4-14)10-19-18-12-22(26)21(25)11-15(18)5-8-20(19)23/h3-4,6-7,11-12,16,19-20,24-26H,2,5,8-10,13H2,1H3/t16-,19-,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]-N-methylspiperone from human dopamine D2long receptor expressed in HEK293 cells after 30 mins by scintillation counting				Bioorg Med Chem 20: 6366-74 (2012) Article DOI: 10.1016/j.bmc.2012.08.058 BindingDB Entry DOI: 10.7270/Q2G161X3
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50325822 (CHEMBL1224527 | trans-(5R)-5-phenyl-1,2,3,4,4a,5,6...) Show SMILES Oc1ccc2[C@@H]3CNCC[C@H]3[C@@H](Cc2c1O)c1ccccc1 |r| Show InChI InChI=1S/C19H21NO2/c21-18-7-6-13-16(19(18)22)10-15(12-4-2-1-3-5-12)14-8-9-20-11-17(13)14/h1-7,14-15,17,20-22H,8-11H2/t14-,15-,17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cells after 30 mins by scintillation counting				Bioorg Med Chem 20: 6366-74 (2012) Article DOI: 10.1016/j.bmc.2012.08.058 BindingDB Entry DOI: 10.7270/Q2G161X3
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50325822 (CHEMBL1224527 | trans-(5R)-5-phenyl-1,2,3,4,4a,5,6...) Show SMILES Oc1ccc2[C@@H]3CNCC[C@H]3[C@@H](Cc2c1O)c1ccccc1 |r| Show InChI InChI=1S/C19H21NO2/c21-18-7-6-13-16(19(18)22)10-15(12-4-2-1-3-5-12)14-8-9-20-11-17(13)14/h1-7,14-15,17,20-22H,8-11H2/t14-,15-,17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]-N-methylspiperone from human dopamine D2long receptor expressed in HEK293 cells after 30 mins by scintillation counting				Bioorg Med Chem 20: 6366-74 (2012) Article DOI: 10.1016/j.bmc.2012.08.058 BindingDB Entry DOI: 10.7270/Q2G161X3
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50394091 (CHEMBL2158636) Show SMILES Oc1ccc(cc1)[C@H]1CN[C@@H]2CCc3cc(O)c(O)cc3[C@H]2C1 |r| Show InChI InChI=1S/C19H21NO3/c21-14-4-1-11(2-5-14)13-7-16-15-9-19(23)18(22)8-12(15)3-6-17(16)20-10-13/h1-2,4-5,8-9,13,16-17,20-23H,3,6-7,10H2/t13-,16-,17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	490	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]-N-methylspiperone from human dopamine D2long receptor expressed in HEK293 cells after 30 mins by scintillation counting				Bioorg Med Chem 20: 6366-74 (2012) Article DOI: 10.1016/j.bmc.2012.08.058 BindingDB Entry DOI: 10.7270/Q2G161X3
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50394091 (CHEMBL2158636) Show SMILES Oc1ccc(cc1)[C@H]1CN[C@@H]2CCc3cc(O)c(O)cc3[C@H]2C1 |r| Show InChI InChI=1S/C19H21NO3/c21-14-4-1-11(2-5-14)13-7-16-15-9-19(23)18(22)8-12(15)3-6-17(16)20-10-13/h1-2,4-5,8-9,13,16-17,20-23H,3,6-7,10H2/t13-,16-,17-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	550	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]-SCH-23390 from human dopamine D1 receptor expressed in HEK293 cells after 30 mins by scintillation counting				Bioorg Med Chem 20: 6366-74 (2012) Article DOI: 10.1016/j.bmc.2012.08.058 BindingDB Entry DOI: 10.7270/Q2G161X3
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50394089 (CHEMBL2158640) Show SMILES CCCN1C[C@@H](C[C@H]2[C@H]1CCc1cc(O)c(O)cc21)c1ccc(O)cc1 |r| Show InChI InChI=1S/C22H27NO3/c1-2-9-23-13-16(14-3-6-17(24)7-4-14)10-19-18-12-22(26)21(25)11-15(18)5-8-20(19)23/h3-4,6-7,11-12,16,19-20,24-26H,2,5,8-10,13H2,1H3/t16-,19-,20-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	921	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]-SCH-23390 from human dopamine D1 receptor expressed in HEK293 cells after 30 mins by scintillation counting				Bioorg Med Chem 20: 6366-74 (2012) Article DOI: 10.1016/j.bmc.2012.08.058 BindingDB Entry DOI: 10.7270/Q2G161X3
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50020222 ((+/-)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthal...) Show SMILES CCCN(CCC)C1CCc2ccc(O)cc2C1 Show InChI InChI=1S/C16H25NO/c1-3-9-17(10-4-2)15-7-5-13-6-8-16(18)12-14(13)11-15/h6,8,12,15,18H,3-5,7,9-11H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.43E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]-N-methylspiperone from human dopamine D2long receptor expressed in HEK293 cells after 30 mins by scintillation counting				Bioorg Med Chem 20: 6366-74 (2012) Article DOI: 10.1016/j.bmc.2012.08.058 BindingDB Entry DOI: 10.7270/Q2G161X3
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50394089 (CHEMBL2158640) Show SMILES CCCN1C[C@@H](C[C@H]2[C@H]1CCc1cc(O)c(O)cc21)c1ccc(O)cc1 |r| Show InChI InChI=1S/C22H27NO3/c1-2-9-23-13-16(14-3-6-17(24)7-4-14)10-19-18-12-22(26)21(25)11-15(18)5-8-20(19)23/h3-4,6-7,11-12,16,19-20,24-26H,2,5,8-10,13H2,1H3/t16-,19-,20-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	46	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Agonist activity at dopamine D3 receptor in human U2OS-D3 cells assessed as EA-tagged beta-arrestin translocation after 1.5 hrs by luminescence based...				Bioorg Med Chem 20: 6366-74 (2012) Article DOI: 10.1016/j.bmc.2012.08.058 BindingDB Entry DOI: 10.7270/Q2G161X3
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50020222 ((+/-)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthal...) Show SMILES CCCN(CCC)C1CCc2ccc(O)cc2C1 Show InChI InChI=1S/C16H25NO/c1-3-9-17(10-4-2)15-7-5-13-6-8-16(18)12-14(13)11-15/h6,8,12,15,18H,3-5,7,9-11H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	0.950	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Agonist activity at dopamine D3 receptor in human U2OS-D3 cells assessed as EA-tagged beta-arrestin translocation after 1.5 hrs by luminescence based...				Bioorg Med Chem 20: 6366-74 (2012) Article DOI: 10.1016/j.bmc.2012.08.058 BindingDB Entry DOI: 10.7270/Q2G161X3
					More data for this Ligand-Target Pair