Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for entry = 50045083   

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
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50044625 (CHEMBL3360190) Show SMILES [H][C@]12CC(C)(C)[C@]1([H])CC\C=C\CCC2=C |r,t:11| Show InChI InChI=1S/C14H22/c1-11-8-6-4-5-7-9-13-12(11)10-14(13,2)3/h4-5,12-13H,1,6-10H2,2-3H3/b5-4+/t12?,13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	780	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Korea University Curated by ChEMBL					Assay Description Inhibition of CB2 receptor (unknown origin)				Bioorg Med Chem Lett 24: 3168-74 (2014) Article DOI: 10.1016/j.bmcl.2014.04.112 BindingDB Entry DOI: 10.7270/Q2SN0BK2
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50099491 (2-(4-(2-(3-cyclohexyl-1-(4-cyclohexylbutyl)ureido)...) Show SMILES CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(O)=O Show InChI InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	14	n/a	n/a	n/a	n/a
Korea University Curated by ChEMBL					Assay Description Agonist activity at PPAR-alpha (unknown origin) expressed in HEK293 cells by luciferase reporter gene assay				Bioorg Med Chem Lett 24: 3168-74 (2014) Article DOI: 10.1016/j.bmcl.2014.04.112 BindingDB Entry DOI: 10.7270/Q2SN0BK2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50044625 (CHEMBL3360190) Show SMILES [H][C@]12CC(C)(C)[C@]1([H])CC\C=C\CCC2=C |r,t:11| Show InChI InChI=1S/C14H22/c1-11-8-6-4-5-7-9-13-12(11)10-14(13,2)3/h4-5,12-13H,1,6-10H2,2-3H3/b5-4+/t12?,13-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a
Korea University Curated by ChEMBL					Assay Description Agonist activity at PPAR-alpha (unknown origin) expressed in HEK293 cells by TR-FRET assay				Bioorg Med Chem Lett 24: 3168-74 (2014) Article DOI: 10.1016/j.bmcl.2014.04.112 BindingDB Entry DOI: 10.7270/Q2SN0BK2
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50044625 (CHEMBL3360190) Show SMILES [H][C@]12CC(C)(C)[C@]1([H])CC\C=C\CCC2=C |r,t:11| Show InChI InChI=1S/C14H22/c1-11-8-6-4-5-7-9-13-12(11)10-14(13,2)3/h4-5,12-13H,1,6-10H2,2-3H3/b5-4+/t12?,13-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	1.93E+3	n/a	n/a	n/a	n/a	n/a
Korea University Curated by ChEMBL					Assay Description Binding affinity to human PPAR-alpha LBD assessed as recruitment of fluorescein-labeled coactivator peptide by surface plasmon resonance method				Bioorg Med Chem Lett 24: 3168-74 (2014) Article DOI: 10.1016/j.bmcl.2014.04.112 BindingDB Entry DOI: 10.7270/Q2SN0BK2
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50099491 (2-(4-(2-(3-cyclohexyl-1-(4-cyclohexylbutyl)ureido)...) Show SMILES CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(O)=O Show InChI InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a
Korea University Curated by ChEMBL					Assay Description Binding affinity to human PPAR-alpha LBD assessed as recruitment of fluorescein-labeled coactivator peptide by surface plasmon resonance method				Bioorg Med Chem Lett 24: 3168-74 (2014) Article DOI: 10.1016/j.bmcl.2014.04.112 BindingDB Entry DOI: 10.7270/Q2SN0BK2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50044625 (CHEMBL3360190) Show SMILES [H][C@]12CC(C)(C)[C@]1([H])CC\C=C\CCC2=C |r,t:11| Show InChI InChI=1S/C14H22/c1-11-8-6-4-5-7-9-13-12(11)10-14(13,2)3/h4-5,12-13H,1,6-10H2,2-3H3/b5-4+/t12?,13-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	9.58E+3	n/a	n/a	n/a	n/a
Korea University Curated by ChEMBL					Assay Description Agonist activity at PPAR-alpha (unknown origin) expressed in HEK293 cells by luciferase reporter gene assay				Bioorg Med Chem Lett 24: 3168-74 (2014) Article DOI: 10.1016/j.bmcl.2014.04.112 BindingDB Entry DOI: 10.7270/Q2SN0BK2
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50099491 (2-(4-(2-(3-cyclohexyl-1-(4-cyclohexylbutyl)ureido)...) Show SMILES CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(O)=O Show InChI InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	7.10	n/a	n/a	n/a	n/a
Korea University Curated by ChEMBL					Assay Description Agonist activity at PPAR-alpha (unknown origin) expressed in HEK293 cells by TR-FRET assay				Bioorg Med Chem Lett 24: 3168-74 (2014) Article DOI: 10.1016/j.bmcl.2014.04.112 BindingDB Entry DOI: 10.7270/Q2SN0BK2
					More data for this Ligand-Target Pair				3D Structure (crystal)