Compile Data Set for Download or QSAR

Found 295 hits with Last Name = 'xu' and Initial = 'lj'   

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
Cocaine esterase (Homo sapiens (Human))	BDBM50552232 (CHEMBL4776624) Show SMILES COc1cc(\C=C2/Cc3ccc(cc3C2=O)N2CCCC2)ccc1O Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	68	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Mixed inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by su...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112856 BindingDB Entry DOI: 10.7270/Q2NZ8CB7
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50017698 (4-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-N,N...) Show SMILES CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human CES2A using 4-methylumbelliferone as a substrate				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112856 BindingDB Entry DOI: 10.7270/Q2NZ8CB7
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50312702 ((3-(2-(4-(2-(trifluoromethyl)phenoxy)piperidin-1-y...) Show SMILES OCc1nc(no1)-c1cnc(s1)N1CCC(CC1)Oc1ccccc1C(F)(F)F Show InChI InChI=1S/C18H17F3N4O3S/c19-18(20,21)12-3-1-2-4-13(12)27-11-5-7-25(8-6-11)17-22-9-14(29-17)16-23-15(10-26)28-24-16/h1-4,9,11,26H,5-8,10H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA ad...				Bioorg Med Chem Lett 20: 1593-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.083 BindingDB Entry DOI: 10.7270/Q2DJ5FR0
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50312702 ((3-(2-(4-(2-(trifluoromethyl)phenoxy)piperidin-1-y...) Show SMILES OCc1nc(no1)-c1cnc(s1)N1CCC(CC1)Oc1ccccc1C(F)(F)F Show InChI InChI=1S/C18H17F3N4O3S/c19-18(20,21)12-3-1-2-4-13(12)27-11-5-7-25(8-6-11)17-22-9-14(29-17)16-23-15(10-26)28-24-16/h1-4,9,11,26H,5-8,10H2	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addit...				Bioorg Med Chem Lett 20: 1593-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.083 BindingDB Entry DOI: 10.7270/Q2DJ5FR0
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50049041 (5-(4-Fluoro-phenyl)-6-(4-methanesulfonyl-phenyl)-s...) Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(F)cc1 |t:11| Show InChI InChI=1S/C20H19FO2S/c1-24(22,23)17-8-4-15(5-9-17)19-13-20(10-11-20)12-18(19)14-2-6-16(21)7-3-14/h2-9H,10-13H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2				Bioorg Med Chem Lett 6: 2677-2682 (1996) Article DOI: 10.1016/S0960-894X(96)00501-X BindingDB Entry DOI: 10.7270/Q2RB74M8
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50288289 (1-Methanesulfonyl-4-(3-methylene-2-phenyl-cyclobut...) Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=C)C1)c1ccccc1 |t:11| Show InChI InChI=1S/C18H16O2S/c1-13-12-17(18(13)15-6-4-3-5-7-15)14-8-10-16(11-9-14)21(2,19)20/h3-11H,1,12H2,2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2				Bioorg Med Chem Lett 6: 2677-2682 (1996) Article DOI: 10.1016/S0960-894X(96)00501-X BindingDB Entry DOI: 10.7270/Q2RB74M8
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM11639 (4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...) Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibitory concentration of the compound was measured against Prostaglandin G/H synthase 2 in human whole blood				Bioorg Med Chem Lett 13: 1195-8 (2003) BindingDB Entry DOI: 10.7270/Q2GT5MJR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50029600 (5-Bromo-2-(4-fluoro-phenyl)-3-(4-methanesulfonyl-p...) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1 Show InChI InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description In vitro inhibition of PGE-2 produced by arachidonic acid-stimulated CHO cells stably expressing human Prostaglandin G/H synthase 2				Bioorg Med Chem Lett 8: 2777-82 (1999) BindingDB Entry DOI: 10.7270/Q2FX78M0
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50029600 (5-Bromo-2-(4-fluoro-phenyl)-3-(4-methanesulfonyl-p...) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1 Show InChI InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2				Bioorg Med Chem Lett 6: 2677-2682 (1996) Article DOI: 10.1016/S0960-894X(96)00501-X BindingDB Entry DOI: 10.7270/Q2RB74M8
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50288292 (1-(4,4-Dimethyl-3-methylene-2-phenyl-cyclobut-1-en...) Show SMILES CC1(C)C(=C)C(=C1c1ccc(cc1)S(C)(=O)=O)c1ccccc1 |c:5| Show InChI InChI=1S/C20H20O2S/c1-14-18(15-8-6-5-7-9-15)19(20(14,2)3)16-10-12-17(13-11-16)23(4,21)22/h5-13H,1H2,2-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2				Bioorg Med Chem Lett 6: 2677-2682 (1996) Article DOI: 10.1016/S0960-894X(96)00501-X BindingDB Entry DOI: 10.7270/Q2RB74M8
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50288291 (3-(4-Methanesulfonyl-phenyl)-4,4-dimethyl-2-phenyl...) Show SMILES CC1(C)C(=O)C(=C1c1ccc(cc1)S(C)(=O)=O)c1ccccc1 |c:5| Show InChI InChI=1S/C19H18O3S/c1-19(2)17(14-9-11-15(12-10-14)23(3,21)22)16(18(19)20)13-7-5-4-6-8-13/h4-12H,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2				Bioorg Med Chem Lett 6: 2677-2682 (1996) Article DOI: 10.1016/S0960-894X(96)00501-X BindingDB Entry DOI: 10.7270/Q2RB74M8
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50312688 (5-(4-(2-(trifluoromethyl)phenoxy)piperidin-1-yl)-1...) Show SMILES NC(=O)c1nnc(s1)N1CCC(CC1)Oc1ccccc1C(F)(F)F Show InChI InChI=1S/C15H15F3N4O2S/c16-15(17,18)10-3-1-2-4-11(10)24-9-5-7-22(8-6-9)14-21-20-13(25-14)12(19)23/h1-4,9H,5-8H2,(H2,19,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA ad...				Bioorg Med Chem Lett 20: 1593-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.083 BindingDB Entry DOI: 10.7270/Q2DJ5FR0
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50312684 (2-(4-(2-(trifluoromethyl)phenoxy)piperidin-1-yl)th...) Show SMILES NC(=O)c1cnc(s1)N1CCC(CC1)Oc1ccccc1C(F)(F)F Show InChI InChI=1S/C16H16F3N3O2S/c17-16(18,19)11-3-1-2-4-12(11)24-10-5-7-22(8-6-10)15-21-9-13(25-15)14(20)23/h1-4,9-10H,5-8H2,(H2,20,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA ad...				Bioorg Med Chem Lett 20: 1593-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.083 BindingDB Entry DOI: 10.7270/Q2DJ5FR0
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50312700 (3-(2-(4-(2-(trifluoromethyl)phenoxy)piperidin-1-yl...) Show SMILES FC(F)(F)c1ccccc1OC1CCN(CC1)c1ncc(s1)-c1ncon1 Show InChI InChI=1S/C17H15F3N4O2S/c18-17(19,20)12-3-1-2-4-13(12)26-11-5-7-24(8-6-11)16-21-9-14(27-16)15-22-10-25-23-15/h1-4,9-11H,5-8H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA ad...				Bioorg Med Chem Lett 20: 1593-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.083 BindingDB Entry DOI: 10.7270/Q2DJ5FR0
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50312683 (2-(4-(2-(trifluoromethyl)phenylthio)piperidin-1-yl...) Show SMILES NC(=O)c1cnc(s1)N1CCC(CC1)Sc1ccccc1C(F)(F)F Show InChI InChI=1S/C16H16F3N3OS2/c17-16(18,19)11-3-1-2-4-12(11)24-10-5-7-22(8-6-10)15-21-9-13(25-15)14(20)23/h1-4,9-10H,5-8H2,(H2,20,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA ad...				Bioorg Med Chem Lett 20: 1593-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.083 BindingDB Entry DOI: 10.7270/Q2DJ5FR0
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase 5 (Homo sapiens (Human))	BDBM50364012 (CHEMBL1950397) Show SMILES OC(=O)c1cncc(c1)-c1ccc(nn1)N1CCC(CC1)Oc1cc(F)ccc1Br Show InChI InChI=1S/C21H18BrFN4O3/c22-17-2-1-15(23)10-19(17)30-16-5-7-27(8-6-16)20-4-3-18(25-26-20)13-9-14(21(28)29)12-24-11-13/h1-4,9-12,16H,5-8H2,(H,28,29)	KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of human SCD5				Bioorg Med Chem Lett 21: 7281-6 (2011) Article DOI: 10.1016/j.bmcl.2011.10.040 BindingDB Entry DOI: 10.7270/Q2G44QQZ
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50288287 (2-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-4...) Show SMILES CC1(C)C(=O)C(=C1c1ccc(cc1)S(C)(=O)=O)c1ccc(F)cc1 |c:5| Show InChI InChI=1S/C19H17FO3S/c1-19(2)17(13-6-10-15(11-7-13)24(3,22)23)16(18(19)21)12-4-8-14(20)9-5-12/h4-11H,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2				Bioorg Med Chem Lett 6: 2677-2682 (1996) Article DOI: 10.1016/S0960-894X(96)00501-X BindingDB Entry DOI: 10.7270/Q2RB74M8
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50312688 (5-(4-(2-(trifluoromethyl)phenoxy)piperidin-1-yl)-1...) Show SMILES NC(=O)c1nnc(s1)N1CCC(CC1)Oc1ccccc1C(F)(F)F Show InChI InChI=1S/C15H15F3N4O2S/c16-15(17,18)10-3-1-2-4-11(10)24-9-5-7-22(8-6-9)14-21-20-13(25-14)12(19)23/h1-4,9H,5-8H2,(H2,19,23)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addit...				Bioorg Med Chem Lett 20: 1593-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.083 BindingDB Entry DOI: 10.7270/Q2DJ5FR0
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50029600 (5-Bromo-2-(4-fluoro-phenyl)-3-(4-methanesulfonyl-p...) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1 Show InChI InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of Prostaglandin G/H synthase 1 was measured by the inhibition of PGE-2 produced by microsomes from U937 cells at subsaturating arachidoni...				Bioorg Med Chem Lett 8: 2777-82 (1999) BindingDB Entry DOI: 10.7270/Q2FX78M0
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50364012 (CHEMBL1950397) Show SMILES OC(=O)c1cncc(c1)-c1ccc(nn1)N1CCC(CC1)Oc1cc(F)ccc1Br Show InChI InChI=1S/C21H18BrFN4O3/c22-17-2-1-15(23)10-19(17)30-16-5-7-27(8-6-16)20-4-3-18(25-26-20)13-9-14(21(28)29)12-24-11-13/h1-4,9-12,16H,5-8H2,(H,28,29)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of human SCD1				Bioorg Med Chem Lett 21: 7281-6 (2011) Article DOI: 10.1016/j.bmcl.2011.10.040 BindingDB Entry DOI: 10.7270/Q2G44QQZ
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50364013 (CHEMBL1950401) Show SMILES OC(=O)c1ccc(nc1)-c1ccc(nn1)N1CCC(CC1)Oc1cc(F)ccc1Br Show InChI InChI=1S/C21H18BrFN4O3/c22-16-3-2-14(23)11-19(16)30-15-7-9-27(10-8-15)20-6-5-18(25-26-20)17-4-1-13(12-24-17)21(28)29/h1-6,11-12,15H,7-10H2,(H,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of rat SCD1				Bioorg Med Chem Lett 21: 7281-6 (2011) Article DOI: 10.1016/j.bmcl.2011.10.040 BindingDB Entry DOI: 10.7270/Q2G44QQZ
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50312692 (3-(4-(2-(trifluoromethyl)phenoxy)piperidin-1-yl)is...) Show SMILES NC(=O)c1cc(no1)N1CCC(CC1)Oc1ccccc1C(F)(F)F Show InChI InChI=1S/C16H16F3N3O3/c17-16(18,19)11-3-1-2-4-12(11)24-10-5-7-22(8-6-10)14-9-13(15(20)23)25-21-14/h1-4,9-10H,5-8H2,(H2,20,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA ad...				Bioorg Med Chem Lett 20: 1593-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.083 BindingDB Entry DOI: 10.7270/Q2DJ5FR0
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Mus musculus)	BDBM50364012 (CHEMBL1950397) Show SMILES OC(=O)c1cncc(c1)-c1ccc(nn1)N1CCC(CC1)Oc1cc(F)ccc1Br Show InChI InChI=1S/C21H18BrFN4O3/c22-17-2-1-15(23)10-19(17)30-16-5-7-27(8-6-16)20-4-3-18(25-26-20)13-9-14(21(28)29)12-24-11-13/h1-4,9-12,16H,5-8H2,(H,28,29)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of mouse SCD1				Bioorg Med Chem Lett 21: 7281-6 (2011) Article DOI: 10.1016/j.bmcl.2011.10.040 BindingDB Entry DOI: 10.7270/Q2G44QQZ
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50312684 (2-(4-(2-(trifluoromethyl)phenoxy)piperidin-1-yl)th...) Show SMILES NC(=O)c1cnc(s1)N1CCC(CC1)Oc1ccccc1C(F)(F)F Show InChI InChI=1S/C16H16F3N3O2S/c17-16(18,19)11-3-1-2-4-12(11)24-10-5-7-22(8-6-10)15-21-9-13(25-15)14(20)23/h1-4,9-10H,5-8H2,(H2,20,23)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addit...				Bioorg Med Chem Lett 20: 1593-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.083 BindingDB Entry DOI: 10.7270/Q2DJ5FR0
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50312685 ((S)-2-(3-(2-(trifluoromethyl)phenoxy)pyrrolidin-1-...) Show SMILES NC(=O)c1cnc(s1)N1CC[C@@H](C1)Oc1ccccc1C(F)(F)F |r| Show InChI InChI=1S/C15H14F3N3O2S/c16-15(17,18)10-3-1-2-4-11(10)23-9-5-6-21(8-9)14-20-7-12(24-14)13(19)22/h1-4,7,9H,5-6,8H2,(H2,19,22)/t9-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA ad...				Bioorg Med Chem Lett 20: 1593-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.083 BindingDB Entry DOI: 10.7270/Q2DJ5FR0
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50288294 (3-(4-Methanesulfonyl-phenyl)-2-phenyl-spiro[3.4]oc...) Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)C11CCCC1)c1ccccc1 |t:11| Show InChI InChI=1S/C21H20O3S/c1-25(23,24)17-11-9-16(10-12-17)19-18(15-7-3-2-4-8-15)20(22)21(19)13-5-6-14-21/h2-4,7-12H,5-6,13-14H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2				Bioorg Med Chem Lett 6: 2677-2682 (1996) Article DOI: 10.1016/S0960-894X(96)00501-X BindingDB Entry DOI: 10.7270/Q2RB74M8
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50312692 (3-(4-(2-(trifluoromethyl)phenoxy)piperidin-1-yl)is...) Show SMILES NC(=O)c1cc(no1)N1CCC(CC1)Oc1ccccc1C(F)(F)F Show InChI InChI=1S/C16H16F3N3O3/c17-16(18,19)11-3-1-2-4-12(11)24-10-5-7-22(8-6-10)14-9-13(15(20)23)25-21-14/h1-4,9-10H,5-8H2,(H2,20,23)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addit...				Bioorg Med Chem Lett 20: 1593-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.083 BindingDB Entry DOI: 10.7270/Q2DJ5FR0
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50312698 (2-(2-(4-(2-(trifluoromethyl)phenoxy)piperidin-1-yl...) Show SMILES FC(F)(F)c1ccccc1OC1CCN(CC1)c1ncc(s1)-c1ncco1 Show InChI InChI=1S/C18H16F3N3O2S/c19-18(20,21)13-3-1-2-4-14(13)26-12-5-8-24(9-6-12)17-23-11-15(27-17)16-22-7-10-25-16/h1-4,7,10-12H,5-6,8-9H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA ad...				Bioorg Med Chem Lett 20: 1593-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.083 BindingDB Entry DOI: 10.7270/Q2DJ5FR0
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50364012 (CHEMBL1950397) Show SMILES OC(=O)c1cncc(c1)-c1ccc(nn1)N1CCC(CC1)Oc1cc(F)ccc1Br Show InChI InChI=1S/C21H18BrFN4O3/c22-17-2-1-15(23)10-19(17)30-16-5-7-27(8-6-16)20-4-3-18(25-26-20)13-9-14(21(28)29)12-24-11-13/h1-4,9-12,16H,5-8H2,(H,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of rat SCD1				Bioorg Med Chem Lett 21: 7281-6 (2011) Article DOI: 10.1016/j.bmcl.2011.10.040 BindingDB Entry DOI: 10.7270/Q2G44QQZ
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50364011 (CHEMBL1950396) Show SMILES OC(=O)c1cncc(c1)-c1ccc(nn1)N1CCC(CC1)Oc1cc(F)c(F)cc1Br Show InChI InChI=1S/C21H17BrF2N4O3/c22-15-8-16(23)17(24)9-19(15)31-14-3-5-28(6-4-14)20-2-1-18(26-27-20)12-7-13(21(29)30)11-25-10-12/h1-2,7-11,14H,3-6H2,(H,29,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of rat SCD1				Bioorg Med Chem Lett 21: 7281-6 (2011) Article DOI: 10.1016/j.bmcl.2011.10.040 BindingDB Entry DOI: 10.7270/Q2G44QQZ
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50312701 (5-methyl-3-(2-(4-(2-(trifluoromethyl)phenoxy)piper...) Show SMILES Cc1nc(no1)-c1cnc(s1)N1CCC(CC1)Oc1ccccc1C(F)(F)F Show InChI InChI=1S/C18H17F3N4O2S/c1-11-23-16(24-27-11)15-10-22-17(28-15)25-8-6-12(7-9-25)26-14-5-3-2-4-13(14)18(19,20)21/h2-5,10,12H,6-9H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA ad...				Bioorg Med Chem Lett 20: 1593-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.083 BindingDB Entry DOI: 10.7270/Q2DJ5FR0
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50312700 (3-(2-(4-(2-(trifluoromethyl)phenoxy)piperidin-1-yl...) Show SMILES FC(F)(F)c1ccccc1OC1CCN(CC1)c1ncc(s1)-c1ncon1 Show InChI InChI=1S/C17H15F3N4O2S/c18-17(19,20)12-3-1-2-4-13(12)26-11-5-7-24(8-6-11)16-21-9-14(27-16)15-22-10-25-23-15/h1-4,9-11H,5-8H2	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addit...				Bioorg Med Chem Lett 20: 1593-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.083 BindingDB Entry DOI: 10.7270/Q2DJ5FR0
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50072068 (5-Chloro-6'-cyclopropyl-3-(4-methanesulfonyl-pheny...) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(Cl)cnc1-c1ccc(nc1)C1CC1 Show InChI InChI=1S/C20H17ClN2O2S/c1-26(24,25)17-7-4-13(5-8-17)18-10-16(21)12-23-20(18)15-6-9-19(22-11-15)14-2-3-14/h4-12,14H,2-3H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description In vitro inhibition of PGE-2 produced by arachidonic acid-stimulated CHO cells stably expressing human Prostaglandin G/H synthase 2				Bioorg Med Chem Lett 8: 2777-82 (1999) BindingDB Entry DOI: 10.7270/Q2FX78M0
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of Prostaglandin G/H synthase 1 was measured by the inhibition of PGE-2 produced by microsomes from U937 cells incubated in low concentrat...				Bioorg Med Chem Lett 8: 2777-82 (1999) BindingDB Entry DOI: 10.7270/Q2FX78M0
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM22369 (4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofu...) Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1 |t:11| Show InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells.				Bioorg Med Chem Lett 13: 1195-8 (2003) BindingDB Entry DOI: 10.7270/Q2GT5MJR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50364018 (CHEMBL1950407) Show SMILES OC(=O)c1cncc(c1)-c1cnc(nn1)N1CCC(CC1)Oc1cc(F)ccc1Br Show InChI InChI=1S/C20H17BrFN5O3/c21-16-2-1-14(22)8-18(16)30-15-3-5-27(6-4-15)20-24-11-17(25-26-20)12-7-13(19(28)29)10-23-9-12/h1-2,7-11,15H,3-6H2,(H,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of rat SCD1				Bioorg Med Chem Lett 21: 7281-6 (2011) Article DOI: 10.1016/j.bmcl.2011.10.040 BindingDB Entry DOI: 10.7270/Q2G44QQZ
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50364014 (CHEMBL1950402) Show SMILES OC(=O)Cc1cncc(c1)-c1ccc(nn1)N1CCC(CC1)Oc1cc(F)ccc1Br Show InChI InChI=1S/C22H20BrFN4O3/c23-18-2-1-16(24)11-20(18)31-17-5-7-28(8-6-17)21-4-3-19(26-27-21)15-9-14(10-22(29)30)12-25-13-15/h1-4,9,11-13,17H,5-8,10H2,(H,29,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of rat SCD1				Bioorg Med Chem Lett 21: 7281-6 (2011) Article DOI: 10.1016/j.bmcl.2011.10.040 BindingDB Entry DOI: 10.7270/Q2G44QQZ
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50072066 (4-(5-Chloro-6'-methyl-[2,3']bipyridinyl-3-yl)-benz...) Show SMILES Cc1ccc(cn1)-c1ncc(Cl)cc1-c1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C17H14ClN3O2S/c1-11-2-3-13(9-20-11)17-16(8-14(18)10-21-17)12-4-6-15(7-5-12)24(19,22)23/h2-10H,1H3,(H2,19,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description In vitro inhibition of PGE-2 produced by arachidonic acid-stimulated CHO cells stably expressing human Prostaglandin G/H synthase 2				Bioorg Med Chem Lett 8: 2777-82 (1999) BindingDB Entry DOI: 10.7270/Q2FX78M0
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50312683 (2-(4-(2-(trifluoromethyl)phenylthio)piperidin-1-yl...) Show SMILES NC(=O)c1cnc(s1)N1CCC(CC1)Sc1ccccc1C(F)(F)F Show InChI InChI=1S/C16H16F3N3OS2/c17-16(18,19)11-3-1-2-4-12(11)24-10-5-7-22(8-6-10)15-21-9-13(25-15)14(20)23/h1-4,9-10H,5-8H2,(H2,20,23)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addit...				Bioorg Med Chem Lett 20: 1593-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.083 BindingDB Entry DOI: 10.7270/Q2DJ5FR0
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50364017 (CHEMBL1950405) Show SMILES OC(=O)c1cncc(c1)-c1ccc(nc1)N1CCC(CC1)Oc1cc(F)ccc1Br Show InChI InChI=1S/C22H19BrFN3O3/c23-19-3-2-17(24)10-20(19)30-18-5-7-27(8-6-18)21-4-1-14(13-26-21)15-9-16(22(28)29)12-25-11-15/h1-4,9-13,18H,5-8H2,(H,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of rat SCD1				Bioorg Med Chem Lett 21: 7281-6 (2011) Article DOI: 10.1016/j.bmcl.2011.10.040 BindingDB Entry DOI: 10.7270/Q2G44QQZ
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description In vitro inhibition of PGE-2 produced by arachidonic acid-stimulated CHO cells stably expressing human Prostaglandin G/H synthase 2				Bioorg Med Chem Lett 8: 2777-82 (1999) BindingDB Entry DOI: 10.7270/Q2FX78M0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50364022 (CHEMBL1950395) Show SMILES OC(=O)c1cncc(c1)-c1ccc(nn1)N1CCC(CC1)Oc1ccccc1I Show InChI InChI=1S/C21H19IN4O3/c22-17-3-1-2-4-19(17)29-16-7-9-26(10-8-16)20-6-5-18(24-25-20)14-11-15(21(27)28)13-23-12-14/h1-6,11-13,16H,7-10H2,(H,27,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of rat SCD1				Bioorg Med Chem Lett 21: 7281-6 (2011) Article DOI: 10.1016/j.bmcl.2011.10.040 BindingDB Entry DOI: 10.7270/Q2G44QQZ
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50312699 (2-(2-(4-(2-(trifluoromethyl)phenoxy)piperidin-1-yl...) Show SMILES FC(F)(F)c1ccccc1OC1CCN(CC1)c1ncc(s1)-c1nnco1 Show InChI InChI=1S/C17H15F3N4O2S/c18-17(19,20)12-3-1-2-4-13(12)26-11-5-7-24(8-6-11)16-21-9-14(27-16)15-23-22-10-25-15/h1-4,9-11H,5-8H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA ad...				Bioorg Med Chem Lett 20: 1593-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.083 BindingDB Entry DOI: 10.7270/Q2DJ5FR0
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50072067 (5-Chloro-3-(4-methanesulfonyl-phenyl)-[2,3']bipyri...) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(Cl)cnc1-c1cccnc1 Show InChI InChI=1S/C17H13ClN2O2S/c1-23(21,22)15-6-4-12(5-7-15)16-9-14(18)11-20-17(16)13-3-2-8-19-10-13/h2-11H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of Prostaglandin G/H synthase 2 was measured by the inhibition of PGE-2 produced by lipopolysaccharide-challenged HWB				Bioorg Med Chem Lett 8: 2777-82 (1999) BindingDB Entry DOI: 10.7270/Q2FX78M0
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of PGE-2 production in arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 1				Bioorg Med Chem Lett 6: 2677-2682 (1996) Article DOI: 10.1016/S0960-894X(96)00501-X BindingDB Entry DOI: 10.7270/Q2RB74M8
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50312701 (5-methyl-3-(2-(4-(2-(trifluoromethyl)phenoxy)piper...) Show SMILES Cc1nc(no1)-c1cnc(s1)N1CCC(CC1)Oc1ccccc1C(F)(F)F Show InChI InChI=1S/C18H17F3N4O2S/c1-11-23-16(24-27-11)15-10-22-17(28-15)25-8-6-12(7-9-25)26-14-5-3-2-4-13(14)18(19,20)21/h2-5,10,12H,6-9H2,1H3	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addit...				Bioorg Med Chem Lett 20: 1593-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.083 BindingDB Entry DOI: 10.7270/Q2DJ5FR0
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50080083 (3-Cyclohexyloxy-4-(4-methanesulfonyl-phenyl)-5,5-d...) Show SMILES CC1(C)OC(=O)C(OC2CCCCC2)=C1c1ccc(cc1)S(C)(=O)=O |c:14| Show InChI InChI=1S/C19H24O5S/c1-19(2)16(13-9-11-15(12-10-13)25(3,21)22)17(18(20)24-19)23-14-7-5-4-6-8-14/h9-12,14H,4-8H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description In vitro inhibitory activity against Prostaglandin G/H synthase 2 in human whole blood assay				Bioorg Med Chem Lett 9: 2207-12 (1999) BindingDB Entry DOI: 10.7270/Q2416W8T
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50080087 (3-sec-Butoxy-4-(4-methanesulfonyl-phenyl)-5,5-dime...) Show SMILES CCC(C)OC1=C(c2ccc(cc2)S(C)(=O)=O)C(C)(C)OC1=O |c:5| Show InChI InChI=1S/C17H22O5S/c1-6-11(2)21-15-14(17(3,4)22-16(15)18)12-7-9-13(10-8-12)23(5,19)20/h7-11H,6H2,1-5H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of Prostaglandin G/H synthase 2 in human whole blood				Bioorg Med Chem Lett 9: 2207-12 (1999) BindingDB Entry DOI: 10.7270/Q2416W8T
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50312693 (2-(4-(2-(trifluoromethyl)phenoxy)piperidin-1-yl)th...) Show SMILES NS(=O)(=O)c1cnc(s1)N1CCC(CC1)Oc1ccccc1C(F)(F)F Show InChI InChI=1S/C15H16F3N3O3S2/c16-15(17,18)11-3-1-2-4-12(11)24-10-5-7-21(8-6-10)14-20-9-13(25-14)26(19,22)23/h1-4,9-10H,5-8H2,(H2,19,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA ad...				Bioorg Med Chem Lett 20: 1593-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.083 BindingDB Entry DOI: 10.7270/Q2DJ5FR0
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50364021 (CHEMBL1950394) Show SMILES OC(=O)c1cncc(c1)-c1ccc(nn1)N1CCC(CC1)Oc1ccccc1Br Show InChI InChI=1S/C21H19BrN4O3/c22-17-3-1-2-4-19(17)29-16-7-9-26(10-8-16)20-6-5-18(24-25-20)14-11-15(21(27)28)13-23-12-14/h1-6,11-13,16H,7-10H2,(H,27,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of rat SCD1				Bioorg Med Chem Lett 21: 7281-6 (2011) Article DOI: 10.1016/j.bmcl.2011.10.040 BindingDB Entry DOI: 10.7270/Q2G44QQZ
					More data for this Ligand-Target Pair

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