Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 325.4 BDBM50295045

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   

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))	BDBM50295045 ((9Z,12E)-12-nitrooctadeca-9,12-dienoic acid | CHEM...) Show SMILES CCCCC\C=C(/C\C=C/CCCCCCCC(O)=O)[N+]([O-])=O Show InChI InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	n/a	n/a	410	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay				J Med Chem 52: 4631-9 (2009) Article DOI: 10.1021/jm900326c BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50295045 ((9Z,12E)-12-nitrooctadeca-9,12-dienoic acid | CHEM...) Show SMILES CCCCC\C=C(/C\C=C/CCCCCCCC(O)=O)[N+]([O-])=O Show InChI InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	9.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay				J Med Chem 52: 4631-9 (2009) Article DOI: 10.1021/jm900326c BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50295045 ((9Z,12E)-12-nitrooctadeca-9,12-dienoic acid | CHEM...) Show SMILES CCCCC\C=C(/C\C=C/CCCCCCCC(O)=O)[N+]([O-])=O Show InChI InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	45	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Activation of PPARgamma				J Med Chem 52: 4631-9 (2009) Article DOI: 10.1021/jm900326c BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50295045 ((9Z,12E)-12-nitrooctadeca-9,12-dienoic acid | CHEM...) Show SMILES CCCCC\C=C(/C\C=C/CCCCCCCC(O)=O)[N+]([O-])=O Show InChI InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	70	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Activation of human PPARgamma-dependent transcription expressed in human MCF7 cells assessed as induction of PPRE-reporter gene expression after 24 h...				J Med Chem 52: 4631-9 (2009) Article DOI: 10.1021/jm900326c BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
					More data for this Ligand-Target Pair				3D Structure (crystal)