Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for assayid = 5 entry = 50031475   

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))	BDBM50313984 (2-(2,2,3,3-tetrafluoro-3-(3-(5-hydroxypyridin-2-yl...) Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C(F)(F)C(F)(F)c1nc(no1)-c1ccc(O)cn1 |t:3| Show InChI InChI=1S/C17H14F4N4O5/c18-16(19,14(29)23-10-4-2-1-3-9(10)13(27)28)17(20,21)15-24-12(25-30-15)11-6-5-8(26)7-22-11/h5-7,26H,1-4H2,(H,23,29)(H,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry				J Med Chem 53: 2666-70 (2010) Article DOI: 10.1021/jm100022r BindingDB Entry DOI: 10.7270/Q2NS0V2P
					More data for this Ligand-Target Pair
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM50313977 (2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...) Show SMILES OC(=O)C1=C(CCCC1)NC(=O)CCc1nc(no1)-c1ccc(O)cn1 |t:3| Show InChI InChI=1S/C17H18N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h5-6,9,22H,1-4,7-8H2,(H,19,23)(H,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry				J Med Chem 53: 2666-70 (2010) Article DOI: 10.1021/jm100022r BindingDB Entry DOI: 10.7270/Q2NS0V2P
					More data for this Ligand-Target Pair
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM23533 (2-{3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...) Show SMILES OC(=O)c1ccccc1NC(=O)CCc1nc(no1)-c1ccc(O)cn1 Show InChI InChI=1S/C17H14N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h1-6,9,22H,7-8H2,(H,19,23)(H,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry				J Med Chem 53: 2666-70 (2010) Article DOI: 10.1021/jm100022r BindingDB Entry DOI: 10.7270/Q2NS0V2P
					More data for this Ligand-Target Pair
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM50313976 (2-({3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...) Show SMILES CC(C)(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:21| Show InChI InChI=1S/C19H22N4O5/c1-19(2,18(27)21-13-6-4-3-5-12(13)17(25)26)9-15-22-16(23-28-15)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,27)(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry				J Med Chem 53: 2666-70 (2010) Article DOI: 10.1021/jm100022r BindingDB Entry DOI: 10.7270/Q2NS0V2P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM50313978 (2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...) Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20| Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry				J Med Chem 53: 2666-70 (2010) Article DOI: 10.1021/jm100022r BindingDB Entry DOI: 10.7270/Q2NS0V2P
					More data for this Ligand-Target Pair
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM50313978 (2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...) Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20| Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry				J Med Chem 53: 2666-70 (2010) Article DOI: 10.1021/jm100022r BindingDB Entry DOI: 10.7270/Q2NS0V2P
					More data for this Ligand-Target Pair
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM50313979 (2-(1-((3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...) Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C1(Cc2nc(no2)-c2ccc(O)cn2)CC1 |t:3| Show InChI InChI=1S/C19H20N4O5/c24-11-5-6-14(20-10-11)16-22-15(28-23-16)9-19(7-8-19)18(27)21-13-4-2-1-3-12(13)17(25)26/h5-6,10,24H,1-4,7-9H2,(H,21,27)(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry				J Med Chem 53: 2666-70 (2010) Article DOI: 10.1021/jm100022r BindingDB Entry DOI: 10.7270/Q2NS0V2P
					More data for this Ligand-Target Pair
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM50313981 (CHEMBL1088213 | rac-2-(2-hydroxy-3-(3-(5-hydroxypy...) Show SMILES OC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20| Show InChI InChI=1S/C17H18N4O6/c22-9-5-6-12(18-8-9)15-20-14(27-21-15)7-13(23)16(24)19-11-4-2-1-3-10(11)17(25)26/h5-6,8,13,22-23H,1-4,7H2,(H,19,24)(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry				J Med Chem 53: 2666-70 (2010) Article DOI: 10.1021/jm100022r BindingDB Entry DOI: 10.7270/Q2NS0V2P
					More data for this Ligand-Target Pair
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM50313982 (CHEMBL1084393 | rac-2-(3-(3-(5-hydroxypyridin-2-yl...) Show SMILES CC(CC(=O)NC1=C(CCCC1)C(O)=O)c1nc(no1)-c1ccc(O)cn1 |t:6| Show InChI InChI=1S/C18H20N4O5/c1-10(8-15(24)20-13-5-3-2-4-12(13)18(25)26)17-21-16(22-27-17)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry				J Med Chem 53: 2666-70 (2010) Article DOI: 10.1021/jm100022r BindingDB Entry DOI: 10.7270/Q2NS0V2P
					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	82	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry				J Med Chem 53: 2666-70 (2010) Article DOI: 10.1021/jm100022r BindingDB Entry DOI: 10.7270/Q2NS0V2P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM50313983 (2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...) Show SMILES CC(C)(CC(=O)NC1=C(CCCC1)C(O)=O)c1nc(no1)-c1ccc(O)cn1 |t:7| Show InChI InChI=1S/C19H22N4O5/c1-19(2,9-15(25)21-13-6-4-3-5-12(13)17(26)27)18-22-16(23-28-18)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,25)(H,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry				J Med Chem 53: 2666-70 (2010) Article DOI: 10.1021/jm100022r BindingDB Entry DOI: 10.7270/Q2NS0V2P
					More data for this Ligand-Target Pair
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM50313980 (2-(1-((3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...) Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C1(Cc2nc(no2)-c2ccc(O)cn2)CCC1 |t:3| Show InChI InChI=1S/C20H22N4O5/c25-12-6-7-15(21-11-12)17-23-16(29-24-17)10-20(8-3-9-20)19(28)22-14-5-2-1-4-13(14)18(26)27/h6-7,11,25H,1-5,8-10H2,(H,22,28)(H,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	360	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry				J Med Chem 53: 2666-70 (2010) Article DOI: 10.1021/jm100022r BindingDB Entry DOI: 10.7270/Q2NS0V2P
					More data for this Ligand-Target Pair