Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50027004   

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	150	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]nicotinic acid from human GPR109A receptor expressed in CHO cells				Bioorg Med Chem Lett 18: 4948-51 (2008) Article DOI: 10.1016/j.bmcl.2008.08.039 BindingDB Entry DOI: 10.7270/Q2DZ0843
					More data for this Ligand-Target Pair				3D Structure (crystal)
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM50264264 ((R)-3-(4-isopropylphenyl)-7-methyl-N-(1-phenoxypro...) Show SMILES C[C@H](COc1ccccc1)NC(=O)c1cnc2c(cnn2c1C)-c1ccc(cc1)C(C)C |r| Show InChI InChI=1S/C26H28N4O2/c1-17(2)20-10-12-21(13-11-20)24-15-28-30-19(4)23(14-27-25(24)30)26(31)29-18(3)16-32-22-8-6-5-7-9-22/h5-15,17-18H,16H2,1-4H3,(H,29,31)/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]nicotinic acid from human GPR109A receptor expressed in CHO cells				Bioorg Med Chem Lett 18: 4948-51 (2008) Article DOI: 10.1016/j.bmcl.2008.08.039 BindingDB Entry DOI: 10.7270/Q2DZ0843
					More data for this Ligand-Target Pair				3D Structure (crystal)
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM50264672 (3-(4-isopropylphenyl)-7-methyl-N-(2-phenoxyethyl)p...) Show SMILES CC(C)c1ccc(cc1)-c1cnn2c(C)c(cnc12)C(=O)NCCOc1ccccc1 Show InChI InChI=1S/C25H26N4O2/c1-17(2)19-9-11-20(12-10-19)23-16-28-29-18(3)22(15-27-24(23)29)25(30)26-13-14-31-21-7-5-4-6-8-21/h4-12,15-17H,13-14H2,1-3H3,(H,26,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]nicotinic acid from human GPR109A receptor expressed in CHO cells				Bioorg Med Chem Lett 18: 4948-51 (2008) Article DOI: 10.1016/j.bmcl.2008.08.039 BindingDB Entry DOI: 10.7270/Q2DZ0843
					More data for this Ligand-Target Pair
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM50264263 (CHEMBL492020 | rac-3-(4-isopropylphenyl)-7-methyl-...) Show SMILES CC(COc1ccccc1)NC(=O)c1cnc2c(cnn2c1C)-c1ccc(cc1)C(C)C Show InChI InChI=1S/C26H28N4O2/c1-17(2)20-10-12-21(13-11-20)24-15-28-30-19(4)23(14-27-25(24)30)26(31)29-18(3)16-32-22-8-6-5-7-9-22/h5-15,17-18H,16H2,1-4H3,(H,29,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]nicotinic acid from human GPR109A receptor expressed in CHO cells				Bioorg Med Chem Lett 18: 4948-51 (2008) Article DOI: 10.1016/j.bmcl.2008.08.039 BindingDB Entry DOI: 10.7270/Q2DZ0843
					More data for this Ligand-Target Pair				3D Structure (crystal)
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM50264265 ((S)-3-(4-isopropylphenyl)-7-methyl-N-(1-phenoxypro...) Show SMILES C[C@@H](COc1ccccc1)NC(=O)c1cnc2c(cnn2c1C)-c1ccc(cc1)C(C)C |r| Show InChI InChI=1S/C26H28N4O2/c1-17(2)20-10-12-21(13-11-20)24-15-28-30-19(4)23(14-27-25(24)30)26(31)29-18(3)16-32-22-8-6-5-7-9-22/h5-15,17-18H,16H2,1-4H3,(H,29,31)/t18-/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	3.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]nicotinic acid from human GPR109A receptor expressed in CHO cells				Bioorg Med Chem Lett 18: 4948-51 (2008) Article DOI: 10.1016/j.bmcl.2008.08.039 BindingDB Entry DOI: 10.7270/Q2DZ0843
					More data for this Ligand-Target Pair
Hydroxycarboxylic acid receptor 2 (Homo sapiens (Human))	BDBM50264671 (CHEMBL490215 | rac-3-(4-isopropylphenyl)-N-(1-meth...) Show SMILES COCC(C)NC(=O)c1cnc2c(cnn2c1C)-c1ccc(cc1)C(C)C Show InChI InChI=1S/C21H26N4O2/c1-13(2)16-6-8-17(9-7-16)19-11-23-25-15(4)18(10-22-20(19)25)21(26)24-14(3)12-27-5/h6-11,13-14H,12H2,1-5H3,(H,24,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]nicotinic acid from human GPR109A receptor expressed in CHO cells				Bioorg Med Chem Lett 18: 4948-51 (2008) Article DOI: 10.1016/j.bmcl.2008.08.039 BindingDB Entry DOI: 10.7270/Q2DZ0843
					More data for this Ligand-Target Pair