Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50001833   

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
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM23515 (CHEMBL573 | Niacin | Nicotinic Acid | [5, 6-3H]-ni...) Show SMILES OC(=O)c1cccnc1 Show InChI InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)	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 PDB Article PubMed	n/a	n/a	n/a	n/a	2.75E+3	n/a	n/a	n/a	n/a
CSIR-Central Drug Research Institute Curated by ChEMBL					Assay Description Agonist activity at human GPR109a expressed in HTLA cells assessed as increase in beta-arrestin2 recruitment after overnight incubation by Tango assa...				Eur J Med Chem 152: 208-222 (2018) Article DOI: 10.1016/j.ejmech.2018.04.037 BindingDB Entry DOI: 10.7270/Q2B27XT0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM50405698 (CHEMBL4159670) Show SMILES CN1C(Nc2ccccc2C1=O)c1cc(C)c2oc(=O)c(cc2c1)-c1ccc2OCOc2c1 Show InChI InChI=1S/C24H28N2O5S/c1-16(25-20(23(28)29)13-12-17-8-4-2-5-9-17)22(27)26-15-19(14-21(26)24(30)31)32-18-10-6-3-7-11-18/h2-11,16,19-21,25H,12-15H2,1H3,(H,28,29)(H,30,31)/t16-,19+,20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	457	n/a	n/a	n/a	n/a
CSIR-Central Drug Research Institute Curated by ChEMBL					Assay Description Agonist activity at human GPR109a expressed in HTLA cells assessed as increase in beta-arrestin2 recruitment after overnight incubation by Tango assa...				Eur J Med Chem 152: 208-222 (2018) Article DOI: 10.1016/j.ejmech.2018.04.037 BindingDB Entry DOI: 10.7270/Q2B27XT0
					More data for this Ligand-Target Pair
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM50405699 (CHEMBL4174798) Show SMILES CN1C(Nc2ccccc2C1=O)c1cc(C)c2oc(=O)c(cc2c1)-c1ccc(C)cc1 Show InChI InChI=1S/C11H19NO5S/c1-7(5-18)9(13)12-6-11(16-2,17-3)4-8(12)10(14)15/h7-8,18H,4-6H2,1-3H3,(H,14,15)/t7-,8+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	232	n/a	n/a	n/a	n/a
CSIR-Central Drug Research Institute Curated by ChEMBL					Assay Description Agonist activity at human GPR109a expressed in HTLA cells assessed as increase in beta-arrestin2 recruitment after overnight incubation by Tango assa...				Eur J Med Chem 152: 208-222 (2018) Article DOI: 10.1016/j.ejmech.2018.04.037 BindingDB Entry DOI: 10.7270/Q2B27XT0
					More data for this Ligand-Target Pair
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM23515 (CHEMBL573 | Niacin | Nicotinic Acid | [5, 6-3H]-ni...) Show SMILES OC(=O)c1cccnc1 Show InChI InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)	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 PDB Article PubMed	n/a	n/a	n/a	n/a	2.73E+3	n/a	n/a	n/a	n/a
CSIR-Central Drug Research Institute Curated by ChEMBL					Assay Description Agonist activity at human GPR109a expressed in HTLA cells assessed as increase in beta-arrestin2 recruitment after overnight incubation by Tango assa...				Eur J Med Chem 152: 208-222 (2018) Article DOI: 10.1016/j.ejmech.2018.04.037 BindingDB Entry DOI: 10.7270/Q2B27XT0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM50405698 (CHEMBL4159670) Show SMILES CN1C(Nc2ccccc2C1=O)c1cc(C)c2oc(=O)c(cc2c1)-c1ccc2OCOc2c1 Show InChI InChI=1S/C24H28N2O5S/c1-16(25-20(23(28)29)13-12-17-8-4-2-5-9-17)22(27)26-15-19(14-21(26)24(30)31)32-18-10-6-3-7-11-18/h2-11,16,19-21,25H,12-15H2,1H3,(H,28,29)(H,30,31)/t16-,19+,20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	454	n/a	n/a	n/a	n/a
CSIR-Central Drug Research Institute Curated by ChEMBL					Assay Description Agonist activity at human GPR109a expressed in HTLA cells assessed as increase in beta-arrestin2 recruitment after overnight incubation by Tango assa...				Eur J Med Chem 152: 208-222 (2018) Article DOI: 10.1016/j.ejmech.2018.04.037 BindingDB Entry DOI: 10.7270/Q2B27XT0
					More data for this Ligand-Target Pair
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM50405701 (CHEMBL4167588) Show SMILES CN1C(Nc2ccccc2C1=O)c1cc(C)c2oc(=O)c(cc2c1)-c1cccs1 Show InChI InChI=1S/C15H19NO5S2/c1-10(9-22)14(17)16-8-12(7-13(16)15(18)19)23(20,21)11-5-3-2-4-6-11/h2-6,10,12-13,22H,7-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.01E+3	n/a	n/a	n/a	n/a
CSIR-Central Drug Research Institute Curated by ChEMBL					Assay Description Agonist activity at human GPR109a expressed in HTLA cells assessed as increase in beta-arrestin2 recruitment after overnight incubation by Tango assa...				Eur J Med Chem 152: 208-222 (2018) Article DOI: 10.1016/j.ejmech.2018.04.037 BindingDB Entry DOI: 10.7270/Q2B27XT0
					More data for this Ligand-Target Pair
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM50405700 (CHEMBL4163051) Show SMILES CCc1cc(cc2cc(-c3ccc4OCOc4c3)c(=O)oc12)C1Nc2ccccc2C(=O)N1C Show InChI InChI=1S/C9H15NO4S/c1-5(4-15)8(12)10-3-6(11)2-7(10)9(13)14/h5-7,11,15H,2-4H2,1H3,(H,13,14)/t5-,6-,7+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	275	n/a	n/a	n/a	n/a
CSIR-Central Drug Research Institute Curated by ChEMBL					Assay Description Agonist activity at human GPR109a expressed in HTLA cells assessed as increase in beta-arrestin2 recruitment after overnight incubation by Tango assa...				Eur J Med Chem 152: 208-222 (2018) Article DOI: 10.1016/j.ejmech.2018.04.037 BindingDB Entry DOI: 10.7270/Q2B27XT0
					More data for this Ligand-Target Pair
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM50405701 (CHEMBL4167588) Show SMILES CN1C(Nc2ccccc2C1=O)c1cc(C)c2oc(=O)c(cc2c1)-c1cccs1 Show InChI InChI=1S/C15H19NO5S2/c1-10(9-22)14(17)16-8-12(7-13(16)15(18)19)23(20,21)11-5-3-2-4-6-11/h2-6,10,12-13,22H,7-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.02E+3	n/a	n/a	n/a	n/a
CSIR-Central Drug Research Institute Curated by ChEMBL					Assay Description Agonist activity at human GPR109a expressed in HTLA cells assessed as increase in beta-arrestin2 recruitment after overnight incubation by Tango assa...				Eur J Med Chem 152: 208-222 (2018) Article DOI: 10.1016/j.ejmech.2018.04.037 BindingDB Entry DOI: 10.7270/Q2B27XT0
					More data for this Ligand-Target Pair
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM50405697 (CHEMBL4164140) Show SMILES COc1ccc(cc1)-c1cc2cc(cc(C)c2oc1=O)C1Nc2ccccc2C(=O)N1C Show InChI InChI=1S/C15H25NO3S/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)11-5-3-2-4-6-11/h10-13,20H,2-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a
CSIR-Central Drug Research Institute Curated by ChEMBL					Assay Description Agonist activity at human GPR109a expressed in HTLA cells assessed as increase in beta-arrestin2 recruitment after overnight incubation by Tango assa...				Eur J Med Chem 152: 208-222 (2018) Article DOI: 10.1016/j.ejmech.2018.04.037 BindingDB Entry DOI: 10.7270/Q2B27XT0
					More data for this Ligand-Target Pair
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM50405699 (CHEMBL4174798) Show SMILES CN1C(Nc2ccccc2C1=O)c1cc(C)c2oc(=O)c(cc2c1)-c1ccc(C)cc1 Show InChI InChI=1S/C11H19NO5S/c1-7(5-18)9(13)12-6-11(16-2,17-3)4-8(12)10(14)15/h7-8,18H,4-6H2,1-3H3,(H,14,15)/t7-,8+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	234	n/a	n/a	n/a	n/a
CSIR-Central Drug Research Institute Curated by ChEMBL					Assay Description Agonist activity at human GPR109a expressed in HTLA cells assessed as increase in beta-arrestin2 recruitment after overnight incubation by Tango assa...				Eur J Med Chem 152: 208-222 (2018) Article DOI: 10.1016/j.ejmech.2018.04.037 BindingDB Entry DOI: 10.7270/Q2B27XT0
					More data for this Ligand-Target Pair
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM50405700 (CHEMBL4163051) Show SMILES CCc1cc(cc2cc(-c3ccc4OCOc4c3)c(=O)oc12)C1Nc2ccccc2C(=O)N1C Show InChI InChI=1S/C9H15NO4S/c1-5(4-15)8(12)10-3-6(11)2-7(10)9(13)14/h5-7,11,15H,2-4H2,1H3,(H,13,14)/t5-,6-,7+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	276	n/a	n/a	n/a	n/a
CSIR-Central Drug Research Institute Curated by ChEMBL					Assay Description Agonist activity at human GPR109a expressed in HTLA cells assessed as increase in beta-arrestin2 recruitment after overnight incubation by Tango assa...				Eur J Med Chem 152: 208-222 (2018) Article DOI: 10.1016/j.ejmech.2018.04.037 BindingDB Entry DOI: 10.7270/Q2B27XT0
					More data for this Ligand-Target Pair
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM50405697 (CHEMBL4164140) Show SMILES COc1ccc(cc1)-c1cc2cc(cc(C)c2oc1=O)C1Nc2ccccc2C(=O)N1C Show InChI InChI=1S/C15H25NO3S/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)11-5-3-2-4-6-11/h10-13,20H,2-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.69E+3	n/a	n/a	n/a	n/a
CSIR-Central Drug Research Institute Curated by ChEMBL					Assay Description Agonist activity at human GPR109a expressed in HTLA cells assessed as increase in beta-arrestin2 recruitment after overnight incubation by Tango assa...				Eur J Med Chem 152: 208-222 (2018) Article DOI: 10.1016/j.ejmech.2018.04.037 BindingDB Entry DOI: 10.7270/Q2B27XT0
					More data for this Ligand-Target Pair