Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 50042259   

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 (Homo sapiens (Human))	BDBM50423011 (CHEMBL267996) Show SMILES CN(C)CCOc1cccc(c1)C(=O)NC[C@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1 Show InChI InChI=1S/C45H46N4O5/c1-32-41(48-45(54-32)35-15-8-5-9-16-35)25-27-52-38-23-21-33(22-24-38)29-37(31-46-44(51)36-17-12-18-39(30-36)53-28-26-49(2)3)47-42-20-11-10-19-40(42)43(50)34-13-6-4-7-14-34/h4-24,30,37,47H,25-29,31H2,1-3H3,(H,46,51)/t37-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Transactivation of human PPARgamma in CV-1 cells by GAL4 reporter assay				Bioorg Med Chem Lett 17: 3916-20 (2007) Checked by Author Article DOI: 10.1016/j.bmcl.2007.04.111 BindingDB Entry DOI: 10.7270/Q2R49S33
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50423010 (CHEMBL230259) Show SMILES CC(=O)NC[C@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1 |r| Show InChI InChI=1S/C36H35N3O4/c1-25-33(39-36(43-25)29-13-7-4-8-14-29)21-22-42-31-19-17-27(18-20-31)23-30(24-37-26(2)40)38-34-16-10-9-15-32(34)35(41)28-11-5-3-6-12-28/h3-20,30,38H,21-24H2,1-2H3,(H,37,40)/t30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Transactivation of human PPARgamma in CV-1 cells by GAL4 reporter assay				Bioorg Med Chem Lett 17: 3916-20 (2007) Checked by Author Article DOI: 10.1016/j.bmcl.2007.04.111 BindingDB Entry DOI: 10.7270/Q2R49S33
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50423013 (CHEMBL395527) Show SMILES CCCC(=O)NC[C@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1 Show InChI InChI=1S/C38H39N3O4/c1-3-12-36(42)39-26-31(40-35-18-11-10-17-33(35)37(43)29-13-6-4-7-14-29)25-28-19-21-32(22-20-28)44-24-23-34-27(2)45-38(41-34)30-15-8-5-9-16-30/h4-11,13-22,31,40H,3,12,23-26H2,1-2H3,(H,39,42)/t31-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	631	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Transactivation of human PPARgamma in CV-1 cells by GAL4 reporter assay				Bioorg Med Chem Lett 17: 3916-20 (2007) Checked by Author Article DOI: 10.1016/j.bmcl.2007.04.111 BindingDB Entry DOI: 10.7270/Q2R49S33
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50423008 (CHEMBL230804) Show SMILES Cc1oc(nc1CCOc1ccc(C[C@@H](CNC(=O)CCc2ccc(SC(C)(C)C(O)=O)cc2)Nc2ccccc2C(=O)c2ccccc2)cc1)-c1ccccc1 Show InChI InChI=1S/C47H47N3O6S/c1-32-41(50-45(56-32)36-14-8-5-9-15-36)28-29-55-38-23-18-34(19-24-38)30-37(49-42-17-11-10-16-40(42)44(52)35-12-6-4-7-13-35)31-48-43(51)27-22-33-20-25-39(26-21-33)57-47(2,3)46(53)54/h4-21,23-26,37,49H,22,27-31H2,1-3H3,(H,48,51)(H,53,54)/t37-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Transactivation of human PPARgamma in CV-1 cells by GAL4 reporter assay				Bioorg Med Chem Lett 17: 3916-20 (2007) Checked by Author Article DOI: 10.1016/j.bmcl.2007.04.111 BindingDB Entry DOI: 10.7270/Q2R49S33
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50423009 (CHEMBL230731) Show SMILES Cc1oc(nc1CCOc1ccc(C[C@@H](CNC(=O)C2CC2)Nc2ccccc2C(=O)c2ccccc2)cc1)-c1ccccc1 Show InChI InChI=1S/C38H37N3O4/c1-26-34(41-38(45-26)30-12-6-3-7-13-30)22-23-44-32-20-16-27(17-21-32)24-31(25-39-37(43)29-18-19-29)40-35-15-9-8-14-33(35)36(42)28-10-4-2-5-11-28/h2-17,20-21,29,31,40H,18-19,22-25H2,1H3,(H,39,43)/t31-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	631	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Transactivation of human PPARgamma in CV-1 cells by GAL4 reporter assay				Bioorg Med Chem Lett 17: 3916-20 (2007) Checked by Author Article DOI: 10.1016/j.bmcl.2007.04.111 BindingDB Entry DOI: 10.7270/Q2R49S33
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50085046 (2-((S)-1-carboxy-2-{4-[2-(5-methyl-2-phenyl-oxazol...) Show SMILES COC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)C(O)=O Show InChI InChI=1S/C29H28N2O6/c1-19-24(31-27(37-19)21-8-4-3-5-9-21)16-17-36-22-14-12-20(13-15-22)18-26(28(32)33)30-25-11-7-6-10-23(25)29(34)35-2/h3-15,26,30H,16-18H2,1-2H3,(H,32,33)/t26-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	0.630	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Transactivation of human PPARgamma in CV-1 cells by GAL4 reporter assay				Bioorg Med Chem Lett 17: 3916-20 (2007) Checked by Author Article DOI: 10.1016/j.bmcl.2007.04.111 BindingDB Entry DOI: 10.7270/Q2R49S33
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50423012 (CHEMBL266742) Show SMILES Cc1oc(nc1CCOc1ccc(C[C@@H](CNC(=O)COc2cccc(N)c2)Nc2ccccc2C(=O)c2ccccc2)cc1)-c1ccccc1 Show InChI InChI=1S/C42H40N4O5/c1-29-38(46-42(51-29)32-13-6-3-7-14-32)23-24-49-35-21-19-30(20-22-35)25-34(27-44-40(47)28-50-36-16-10-15-33(43)26-36)45-39-18-9-8-17-37(39)41(48)31-11-4-2-5-12-31/h2-22,26,34,45H,23-25,27-28,43H2,1H3,(H,44,47)/t34-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Transactivation of human PPARgamma in CV-1 cells by GAL4 reporter assay				Bioorg Med Chem Lett 17: 3916-20 (2007) Checked by Author Article DOI: 10.1016/j.bmcl.2007.04.111 BindingDB Entry DOI: 10.7270/Q2R49S33
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50423007 (CHEMBL398185) Show SMILES CC(CC(=O)NC[C@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1)C(O)=O Show InChI InChI=1S/C39H39N3O6/c1-26(39(45)46)23-36(43)40-25-31(41-35-16-10-9-15-33(35)37(44)29-11-5-3-6-12-29)24-28-17-19-32(20-18-28)47-22-21-34-27(2)48-38(42-34)30-13-7-4-8-14-30/h3-20,26,31,41H,21-25H2,1-2H3,(H,40,43)(H,45,46)/t26?,31-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Transactivation of human PPARgamma in CV-1 cells by GAL4 reporter assay				Bioorg Med Chem Lett 17: 3916-20 (2007) Checked by Author Article DOI: 10.1016/j.bmcl.2007.04.111 BindingDB Entry DOI: 10.7270/Q2R49S33
					More data for this Ligand-Target Pair