Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50027228   

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 alpha (Homo sapiens (Human))	BDBM50275488 (CHEMBL487561 | cis-2-methyl-5-(4-(4-(methylsulfony...) Show SMILES C[C@]1(OC[C@H](CCCCc2ccc(OS(C)(=O)=O)cc2)CO1)C(O)=O |r,wU:1.23,4.4,wD:1.0,(30.22,-40.04,;28.68,-40.04,;28.68,-38.5,;27.34,-37.73,;26.02,-38.49,;24.68,-37.73,;23.35,-38.5,;22.02,-37.73,;20.69,-38.5,;19.35,-37.73,;18.01,-38.51,;16.68,-37.73,;16.68,-36.19,;15.35,-35.42,;14.01,-36.19,;12.67,-36.95,;14.78,-37.53,;13.25,-34.85,;18.01,-35.42,;19.34,-36.18,;26.02,-40.04,;27.34,-40.81,;28.67,-41.58,;30,-42.36,;27.33,-42.34,)| Show InChI InChI=1S/C17H24O7S/c1-17(16(18)19)22-11-14(12-23-17)6-4-3-5-13-7-9-15(10-8-13)24-25(2,20)21/h7-10,14H,3-6,11-12H2,1-2H3,(H,18,19)/t14-,17+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells cotransfected with PPRE3-TK-luc assessed as induction of bet...				Bioorg Med Chem Lett 18: 5586-90 (2008) Article DOI: 10.1016/j.bmcl.2008.08.112 BindingDB Entry DOI: 10.7270/Q2GH9HS2
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM28798 ((2S)-2-ethoxy-3-(4-{2-[4-(methanesulfonyloxy)pheny...) Show SMILES CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(O)=O |r| Show InChI InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	n/a	n/a	820	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells cotransfected with PPRE3-TK-luc assessed as induction of bet...				Bioorg Med Chem Lett 18: 5586-90 (2008) Article DOI: 10.1016/j.bmcl.2008.08.112 BindingDB Entry DOI: 10.7270/Q2GH9HS2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50275536 (CHEMBL485942 | cis-2-methyl-5-(5-(4-(methylsulfony...) Show SMILES C[C@]1(OC[C@H](CCCCCc2ccc(OS(C)(=O)=O)cc2)CO1)C(O)=O |r,wU:4.4,1.24,wD:1.0,(9.11,1.64,;7.58,1.63,;7.58,3.17,;6.25,3.94,;4.93,3.18,;3.59,3.95,;2.26,3.17,;.92,3.94,;-.41,3.17,;-1.74,3.94,;-3.07,3.17,;-3.07,1.63,;-4.41,.86,;-5.75,1.63,;-7.08,.86,;-7.08,-.67,;-7.08,-2.21,;-5.54,-.67,;-8.62,-.67,;-5.74,3.17,;-4.42,3.94,;4.92,1.63,;6.24,.87,;7.57,.1,;8.89,-.68,;6.23,-.66,)| Show InChI InChI=1S/C18H26O7S/c1-18(17(19)20)23-12-15(13-24-18)7-5-3-4-6-14-8-10-16(11-9-14)25-26(2,21)22/h8-11,15H,3-7,12-13H2,1-2H3,(H,19,20)/t15-,18+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells cotransfected with PPRE3-TK-luc assessed as induction of bet...				Bioorg Med Chem Lett 18: 5586-90 (2008) Article DOI: 10.1016/j.bmcl.2008.08.112 BindingDB Entry DOI: 10.7270/Q2GH9HS2
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50275537 (CHEMBL520856 | cis-2-methyl-5-(6-(4-(methylsulfony...) Show SMILES C[C@]1(OC[C@H](CCCCCCc2ccc(OS(C)(=O)=O)cc2)CO1)C(O)=O |r,wU:4.4,1.25,wD:1.0,(31.21,.84,;29.67,.84,;29.68,2.38,;28.34,3.15,;27.02,2.39,;25.68,3.15,;24.35,2.38,;23.01,3.15,;21.68,2.38,;20.35,3.15,;19.01,2.37,;17.68,3.14,;16.35,2.37,;15.01,3.14,;15.02,4.68,;13.68,5.45,;12.35,4.68,;11.01,3.92,;13.11,3.35,;11.59,6.02,;16.35,5.45,;17.68,4.69,;27.01,.84,;28.34,.07,;29.66,-.7,;30.99,-1.48,;28.33,-1.46,)| Show InChI InChI=1S/C19H28O7S/c1-19(18(20)21)24-13-16(14-25-19)8-6-4-3-5-7-15-9-11-17(12-10-15)26-27(2,22)23/h9-12,16H,3-8,13-14H2,1-2H3,(H,20,21)/t16-,19+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells cotransfected with PPRE3-TK-luc assessed as induction of bet...				Bioorg Med Chem Lett 18: 5586-90 (2008) Article DOI: 10.1016/j.bmcl.2008.08.112 BindingDB Entry DOI: 10.7270/Q2GH9HS2
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50225835 ((2s,5s)-2-methyl-5-(4-(5-methyl-2-p-tolyloxazol-4-...) Show SMILES Cc1oc(nc1CCCC[C@H]1CO[C@](C)(OC1)C(O)=O)-c1ccc(C)cc1 |r,wU:10.10,13.18,wD:13.14,(.84,-5.21,;-.3,-6.25,;-1.81,-5.93,;-2.58,-7.27,;-1.54,-8.41,;-.13,-7.78,;1.21,-8.54,;2.54,-7.78,;3.88,-8.54,;5.21,-7.77,;6.55,-8.54,;7.87,-7.77,;9.2,-8.55,;9.2,-10.09,;10.74,-10.08,;7.87,-10.85,;6.54,-10.08,;9.19,-11.62,;10.52,-12.4,;7.86,-12.38,;-4.11,-7.44,;-5.01,-6.19,;-6.54,-6.36,;-7.17,-7.77,;-8.7,-7.93,;-6.25,-9.01,;-4.72,-8.84,)| Show InChI InChI=1S/C21H27NO5/c1-14-8-10-17(11-9-14)19-22-18(15(2)27-19)7-5-4-6-16-12-25-21(3,20(23)24)26-13-16/h8-11,16H,4-7,12-13H2,1-3H3,(H,23,24)/t16-,21+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells cotransfected with PPRE3-TK-luc assessed as induction of bet...				Bioorg Med Chem Lett 18: 5586-90 (2008) Article DOI: 10.1016/j.bmcl.2008.08.112 BindingDB Entry DOI: 10.7270/Q2GH9HS2
					More data for this Ligand-Target Pair