Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for assayid = 37 entry = 50049217   

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(2) dopamine receptor (Homo sapiens (Human))	BDBM50237161 (CHEMBL4067439) Show SMILES COc1ccccc1N1CCN(CCCCOc2ccc3c(C=O)cnn3c2)CC1 Show InChI InChI=1S/C23H28N4O3/c1-29-23-7-3-2-6-22(23)26-13-11-25(12-14-26)10-4-5-15-30-20-8-9-21-19(18-28)16-24-27(21)17-20/h2-3,6-9,16-18H,4-5,10-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	4.20	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged Galphai1 ...				J Med Chem 60: 2908-2929 (2017) Article DOI: 10.1021/acs.jmedchem.6b01857 BindingDB Entry DOI: 10.7270/Q2CJ8GR7
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM84637 (CAS_85760-74-3 | CHEMBL240773 | NSC_54562 | QUINPI...) Show SMILES CCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@@H]12 |r| Show InChI InChI=1S/C13H21N3/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12/h9-10,13H,2-8H2,1H3,(H,14,15)/t10-,13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged Galphai1 ...				J Med Chem 60: 2908-2929 (2017) Article DOI: 10.1021/acs.jmedchem.6b01857 BindingDB Entry DOI: 10.7270/Q2CJ8GR7
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50236737 (CHEMBL4098803) Show SMILES COc1ccccc1N1CCN(CCCCOc2ccc3ccnn3c2)CC1 Show InChI InChI=1S/C22H28N4O2/c1-27-22-7-3-2-6-21(22)25-15-13-24(14-16-25)12-4-5-17-28-20-9-8-19-10-11-23-26(19)18-20/h2-3,6-11,18H,4-5,12-17H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.10	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged Galphai1 ...				J Med Chem 60: 2908-2929 (2017) Article DOI: 10.1021/acs.jmedchem.6b01857 BindingDB Entry DOI: 10.7270/Q2CJ8GR7
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50236739 (CHEMBL4102616) Show SMILES CCCN(CCCCOc1ccc2ccnn2c1)[C@@H]1CCc2c(O)cccc2C1 |r| Show InChI InChI=1S/C24H31N3O2/c1-2-14-26(21-9-11-23-19(17-21)6-5-7-24(23)28)15-3-4-16-29-22-10-8-20-12-13-25-27(20)18-22/h5-8,10,12-13,18,21,28H,2-4,9,11,14-17H2,1H3/t21-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	5.5	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged Galphai1 ...				J Med Chem 60: 2908-2929 (2017) Article DOI: 10.1021/acs.jmedchem.6b01857 BindingDB Entry DOI: 10.7270/Q2CJ8GR7
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50130293 (7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...) Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	n/a	n/a	15	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Inhibitory concentration against human PDE4A isoform using a construct representing the common region of spliced variants expressed as GST-fusion pro...				J Med Chem 60: 2908-2929 (2017) Article DOI: 10.1021/acs.jmedchem.6b01857 BindingDB Entry DOI: 10.7270/Q2CJ8GR7
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50237158 (CHEMBL4071868) Show SMILES CCCN(CCCCOc1ccc2c(\C=N\O)cnn2c1)[C@H]1CCc2c(O)cccc2C1 |r| Show InChI InChI=1S/C25H32N4O3/c1-2-12-28(21-8-10-23-19(15-21)6-5-7-25(23)30)13-3-4-14-32-22-9-11-24-20(17-27-31)16-26-29(24)18-22/h5-7,9,11,16-18,21,30-31H,2-4,8,10,12-15H2,1H3/b27-17+/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.390	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged Galphai1 ...				J Med Chem 60: 2908-2929 (2017) Article DOI: 10.1021/acs.jmedchem.6b01857 BindingDB Entry DOI: 10.7270/Q2CJ8GR7
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50236964 (CHEMBL4094869) Show SMILES CCCN(CCCCOc1ccn2nccc2c1)[C@@H]1CCc2c(O)cccc2C1 |r| Show InChI InChI=1S/C24H31N3O2/c1-2-13-26(20-8-9-23-19(17-20)6-5-7-24(23)28)14-3-4-16-29-22-11-15-27-21(18-22)10-12-25-27/h5-7,10-12,15,18,20,28H,2-4,8-9,13-14,16-17H2,1H3/t20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	5.20	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged Galphai1 ...				J Med Chem 60: 2908-2929 (2017) Article DOI: 10.1021/acs.jmedchem.6b01857 BindingDB Entry DOI: 10.7270/Q2CJ8GR7
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50237166 (CHEMBL4097330) Show SMILES CCCN(CCCCOc1ccc2ccnn2c1)[C@H]1CCc2c(O)cccc2C1 |r| Show InChI InChI=1S/C24H31N3O2/c1-2-14-26(21-9-11-23-19(17-21)6-5-7-24(23)28)15-3-4-16-29-22-10-8-20-12-13-25-27(20)18-22/h5-8,10,12-13,18,21,28H,2-4,9,11,14-17H2,1H3/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.300	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged Galphai1 ...				J Med Chem 60: 2908-2929 (2017) Article DOI: 10.1021/acs.jmedchem.6b01857 BindingDB Entry DOI: 10.7270/Q2CJ8GR7
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM55121 (3-HYDROXYTYRAMINE HYDROCHLORIDE | 4-(2-aminoethyl)...) Show SMILES NCCc1ccc(O)c(O)c1 Show InChI InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars	DrugBank Article PubMed	n/a	n/a	n/a	n/a	2.80	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Ability to displace [3H]spiperone radioligand from cloned human Dopamine receptor D2 in CHO cells				J Med Chem 60: 2908-2929 (2017) Article DOI: 10.1021/acs.jmedchem.6b01857 BindingDB Entry DOI: 10.7270/Q2CJ8GR7
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50237165 (CHEMBL4098859) Show SMILES CCCN(CCCCOc1ccn2ncc(\C=N/O)c2c1)[C@H]1CCc2c(O)cccc2C1 |r| Show InChI InChI=1S/C25H32N4O3/c1-2-11-28(21-8-9-23-19(15-21)6-5-7-25(23)30)12-3-4-14-32-22-10-13-29-24(16-22)20(17-26-29)18-27-31/h5-7,10,13,16-18,21,30-31H,2-4,8-9,11-12,14-15H2,1H3/b27-18-/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.490	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged Galphai1 ...				J Med Chem 60: 2908-2929 (2017) Article DOI: 10.1021/acs.jmedchem.6b01857 BindingDB Entry DOI: 10.7270/Q2CJ8GR7
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50236959 (CHEMBL4060461) Show SMILES COc1ccccc1N1CCN(CCCCOc2ccn3ncc(\C=N\O)c3c2)CC1 Show InChI InChI=1S/C23H29N5O3/c1-30-23-7-3-2-6-21(23)27-13-11-26(12-14-27)9-4-5-15-31-20-8-10-28-22(16-20)19(17-24-28)18-25-29/h2-3,6-8,10,16-18,29H,4-5,9,11-15H2,1H3/b25-18+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3.70	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Concentration required for the inhibitory activity against human Farnesyltransferase				J Med Chem 60: 2908-2929 (2017) Article DOI: 10.1021/acs.jmedchem.6b01857 BindingDB Entry DOI: 10.7270/Q2CJ8GR7
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50236959 (CHEMBL4060461) Show SMILES COc1ccccc1N1CCN(CCCCOc2ccn3ncc(\C=N\O)c3c2)CC1 Show InChI InChI=1S/C23H29N5O3/c1-30-23-7-3-2-6-21(23)27-13-11-26(12-14-27)9-4-5-15-31-20-8-10-28-22(16-20)19(17-24-28)18-25-29/h2-3,6-8,10,16-18,29H,4-5,9,11-15H2,1H3/b25-18+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3.70	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Concentration required for the inhibitory activity against human Farnesyltransferase				J Med Chem 60: 2908-2929 (2017) Article DOI: 10.1021/acs.jmedchem.6b01857 BindingDB Entry DOI: 10.7270/Q2CJ8GR7
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50237169 (CHEMBL4071185) Show SMILES CCCN(CCCCOc1ccc2c(C=O)cnn2c1)[C@H]1CCc2c(O)cccc2C1 |r| Show InChI InChI=1S/C25H31N3O3/c1-2-12-27(21-8-10-23-19(15-21)6-5-7-25(23)30)13-3-4-14-31-22-9-11-24-20(18-29)16-26-28(24)17-22/h5-7,9,11,16-18,21,30H,2-4,8,10,12-15H2,1H3/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.310	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Concentration required for the inhibitory activity against human Farnesyltransferase				J Med Chem 60: 2908-2929 (2017) Article DOI: 10.1021/acs.jmedchem.6b01857 BindingDB Entry DOI: 10.7270/Q2CJ8GR7
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50237162 (CHEMBL4090208) Show SMILES CCCN(CCCCOc1ccn2ncc(C=O)c2c1)[C@H]1CCc2c(O)cccc2C1 |r| Show InChI InChI=1S/C25H31N3O3/c1-2-11-27(21-8-9-23-19(15-21)6-5-7-25(23)30)12-3-4-14-31-22-10-13-28-24(16-22)20(18-29)17-26-28/h5-7,10,13,16-18,21,30H,2-4,8-9,11-12,14-15H2,1H3/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.390	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged Galphai1 ...				J Med Chem 60: 2908-2929 (2017) Article DOI: 10.1021/acs.jmedchem.6b01857 BindingDB Entry DOI: 10.7270/Q2CJ8GR7
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50236959 (CHEMBL4060461) Show SMILES COc1ccccc1N1CCN(CCCCOc2ccn3ncc(\C=N\O)c3c2)CC1 Show InChI InChI=1S/C23H29N5O3/c1-30-23-7-3-2-6-21(23)27-13-11-26(12-14-27)9-4-5-15-31-20-8-10-28-22(16-20)19(17-24-28)18-25-29/h2-3,6-8,10,16-18,29H,4-5,9,11-15H2,1H3/b25-18+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3.40	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Concentration required for the inhibitory activity against human Farnesyltransferase				J Med Chem 60: 2908-2929 (2017) Article DOI: 10.1021/acs.jmedchem.6b01857 BindingDB Entry DOI: 10.7270/Q2CJ8GR7
					More data for this Ligand-Target Pair