Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50045148   

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
Peroxisome proliferator-activated receptor gamma (Mus musculus)	BDBM7459 (2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...) Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1 Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a
Institute of Chinese Materia Medica Curated by ChEMBL					Assay Description Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay				J Nat Prod 77: 1594-600 (2014) Article DOI: 10.1021/np500150f BindingDB Entry DOI: 10.7270/Q2D2208C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma (Mus musculus)	BDBM7458 (5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...) Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1 Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	2.49E+4	n/a	n/a	n/a	n/a
Institute of Chinese Materia Medica Curated by ChEMBL					Assay Description Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay				J Nat Prod 77: 1594-600 (2014) Article DOI: 10.1021/np500150f BindingDB Entry DOI: 10.7270/Q2D2208C
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Mus musculus)	BDBM50046953 (Pectolinarin) Show SMILES COc1ccc(cc1)-c1cc(=O)c2c(O)c(OC)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 |r| Show InChI InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Institute of Chinese Materia Medica Curated by ChEMBL					Assay Description Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay				J Nat Prod 77: 1594-600 (2014) Article DOI: 10.1021/np500150f BindingDB Entry DOI: 10.7270/Q2D2208C
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Mus musculus)	BDBM23208 ((1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-17-hydroxy-1,...) Show SMILES [H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O)C(C)=C Show InChI InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Institute of Chinese Materia Medica Curated by ChEMBL					Assay Description Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay				J Nat Prod 77: 1594-600 (2014) Article DOI: 10.1021/np500150f BindingDB Entry DOI: 10.7270/Q2D2208C
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Mus musculus)	BDBM50030474 (Avandamet | Avandaryl | Avandia | BRL-49653 | CHEB...) Show SMILES CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	30	n/a	n/a	n/a	n/a
Institute of Chinese Materia Medica Curated by ChEMBL					Assay Description Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay				J Nat Prod 77: 1594-600 (2014) Article DOI: 10.1021/np500150f BindingDB Entry DOI: 10.7270/Q2D2208C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma (Mus musculus)	BDBM50046954 (CHEMBL3314492) Show SMILES [H][C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](OC(C)=O)C(=C)[C@@H](CC\C(C)=C\CO)[C@@]1(C)CCC[C@]2(C)C(O)=O |r| Show InChI InChI=1S/C29H38O7/c1-18(14-17-30)12-13-22-19(2)23(35-20(3)31)24(36-26(32)21-10-7-6-8-11-21)25-28(22,4)15-9-16-29(25,5)27(33)34/h6-8,10-11,14,22-25,30H,2,9,12-13,15-17H2,1,3-5H3,(H,33,34)/b18-14+/t22-,23+,24-,25-,28-,29+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	900	n/a	n/a	n/a	n/a
Institute of Chinese Materia Medica Curated by ChEMBL					Assay Description Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay				J Nat Prod 77: 1594-600 (2014) Article DOI: 10.1021/np500150f BindingDB Entry DOI: 10.7270/Q2D2208C
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Mus musculus)	BDBM50046955 (CHEMBL3314493) Show SMILES [H][C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@]3(CO3)[C@@H](CC\C(C)=C\CO)[C@@]1(C)CCC[C@@]2(C)C(O)=O |r| Show InChI InChI=1S/C29H38O8/c1-18(13-16-30)11-12-21-27(3)14-8-15-28(4,26(33)34)23(27)22(24(36-19(2)31)29(21)17-35-29)37-25(32)20-9-6-5-7-10-20/h5-7,9-10,13,21-24,30H,8,11-12,14-17H2,1-4H3,(H,33,34)/b18-13+/t21-,22-,23+,24+,27+,28+,29-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Institute of Chinese Materia Medica Curated by ChEMBL					Assay Description Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay				J Nat Prod 77: 1594-600 (2014) Article DOI: 10.1021/np500150f BindingDB Entry DOI: 10.7270/Q2D2208C
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Mus musculus)	BDBM50046956 (CHEMBL3314494) Show SMILES [H][C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](O)C(=C)[C@@H](CC\C(C)=C\CO)[C@@]1(C)CCC[C@]2(C)C(O)=O |r| Show InChI InChI=1S/C27H36O6/c1-17(13-16-28)11-12-20-18(2)21(29)22(33-24(30)19-9-6-5-7-10-19)23-26(20,3)14-8-15-27(23,4)25(31)32/h5-7,9-10,13,20-23,28-29H,2,8,11-12,14-16H2,1,3-4H3,(H,31,32)/b17-13+/t20-,21+,22-,23-,26-,27+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Institute of Chinese Materia Medica Curated by ChEMBL					Assay Description Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay				J Nat Prod 77: 1594-600 (2014) Article DOI: 10.1021/np500150f BindingDB Entry DOI: 10.7270/Q2D2208C
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Mus musculus)	BDBM50046957 (CHEBI:66441 | SCOPARIC ACID A) Show SMILES [H][C@@]12[C@@H](CC(=C)[C@@H](CC\C(C)=C\CO)[C@@]1(C)CCC[C@@]2(C)C(O)=O)OC(=O)c1ccccc1 |r| Show InChI InChI=1S/C27H36O5/c1-18(13-16-28)11-12-21-19(2)17-22(32-24(29)20-9-6-5-7-10-20)23-26(21,3)14-8-15-27(23,4)25(30)31/h5-7,9-10,13,21-23,28H,2,8,11-12,14-17H2,1,3-4H3,(H,30,31)/b18-13+/t21-,22-,23-,26-,27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Institute of Chinese Materia Medica Curated by ChEMBL					Assay Description Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay				J Nat Prod 77: 1594-600 (2014) Article DOI: 10.1021/np500150f BindingDB Entry DOI: 10.7270/Q2D2208C
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Mus musculus)	BDBM50046958 (4-EPI-SCOPADULCIC ACID B) Show SMILES [H][C@@]12C[C@@H](OC(=O)c3ccccc3)[C@@]3([H])[C@](C)(CCC[C@]3(C)[C@]11CC[C@](C)(C1)C(=O)C2)C(O)=O |r| Show InChI InChI=1S/C27H34O5/c1-24-12-13-27(16-24)18(15-20(24)28)14-19(32-22(29)17-8-5-4-6-9-17)21-25(2,23(30)31)10-7-11-26(21,27)3/h4-6,8-9,18-19,21H,7,10-16H2,1-3H3,(H,30,31)/t18-,19+,21-,24+,25-,26-,27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Institute of Chinese Materia Medica Curated by ChEMBL					Assay Description Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay				J Nat Prod 77: 1594-600 (2014) Article DOI: 10.1021/np500150f BindingDB Entry DOI: 10.7270/Q2D2208C
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Mus musculus)	BDBM50046959 (CHEMBL3314495) Show SMILES COc1ccc(cc1OC)-c1oc2cc(O)cc(O)c2c(=O)c1O[C@@H]1O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O |r| Show InChI InChI=1S/C32H30O14/c1-41-20-9-6-16(11-21(20)42-2)30-31(27(38)25-19(35)12-18(34)13-22(25)44-30)46-32-29(40)28(39)26(37)23(45-32)14-43-24(36)10-5-15-3-7-17(33)8-4-15/h3-13,23,26,28-29,32-35,37,39-40H,14H2,1-2H3/b10-5+/t23-,26-,28+,29-,32+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Institute of Chinese Materia Medica Curated by ChEMBL					Assay Description Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay				J Nat Prod 77: 1594-600 (2014) Article DOI: 10.1021/np500150f BindingDB Entry DOI: 10.7270/Q2D2208C
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Mus musculus)	BDBM23411 (5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-...) Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)cc2o1 Show InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	1.64E+4	n/a	n/a	n/a	n/a
Institute of Chinese Materia Medica Curated by ChEMBL					Assay Description Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay				J Nat Prod 77: 1594-600 (2014) Article DOI: 10.1021/np500150f BindingDB Entry DOI: 10.7270/Q2D2208C
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Mus musculus)	BDBM50049395 (5,7,4'-Trihydroxy-6-methoxyflavone | 5,7-Dihydroxy...) Show SMILES COc1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1 Show InChI InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	7.30E+3	n/a	n/a	n/a	n/a
Institute of Chinese Materia Medica Curated by ChEMBL					Assay Description Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay				J Nat Prod 77: 1594-600 (2014) Article DOI: 10.1021/np500150f BindingDB Entry DOI: 10.7270/Q2D2208C
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Mus musculus)	BDBM50046962 (CVD-0019903 | Hispidulin-7-Glucoside | Hispidulosi...) Show SMILES COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1 |r| Show InChI InChI=1S/C22H22O11/c1-30-21-14(32-22-20(29)19(28)17(26)15(8-23)33-22)7-13-16(18(21)27)11(25)6-12(31-13)9-2-4-10(24)5-3-9/h2-7,15,17,19-20,22-24,26-29H,8H2,1H3/t15-,17-,19+,20-,22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Institute of Chinese Materia Medica Curated by ChEMBL					Assay Description Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay				J Nat Prod 77: 1594-600 (2014) Article DOI: 10.1021/np500150f BindingDB Entry DOI: 10.7270/Q2D2208C
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Mus musculus)	BDBM50046970 (CHEMBL3314496) Show SMILES O[C@H]1CO[C@H]([C@H](O)[C@H]1O)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1 |r| Show InChI InChI=1S/C20H18O9/c21-9-3-1-8(2-4-9)14-6-12(24)15-10(22)5-11(23)16(19(15)29-14)20-18(27)17(26)13(25)7-28-20/h1-6,13,17-18,20-23,25-27H,7H2/t13-,17-,18+,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Institute of Chinese Materia Medica Curated by ChEMBL					Assay Description Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay				J Nat Prod 77: 1594-600 (2014) Article DOI: 10.1021/np500150f BindingDB Entry DOI: 10.7270/Q2D2208C
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Mus musculus)	BDBM50046951 (CHEBI:2382 | CHEMBL3314497) Show SMILES COc1ccc(cc1O)-c1cc(=O)c2c(O)c(OC)c(O)c(OC)c2o1 Show InChI InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	4.30E+3	n/a	n/a	n/a	n/a
Institute of Chinese Materia Medica Curated by ChEMBL					Assay Description Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay				J Nat Prod 77: 1594-600 (2014) Article DOI: 10.1021/np500150f BindingDB Entry DOI: 10.7270/Q2D2208C
					More data for this Ligand-Target Pair