Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 545.8 BDBM50362974

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))	BDBM50362974 (CHEMBL1946753) Show SMILES C[C@@H](Oc1cc(Cn2c3cc(ccc3n(-c3noc4cc(C)ccc34)c2=O)C(F)(F)F)ccc1Cl)C(O)=O |r,wU:1.0,(3.59,-34.44,;3.56,-32.9,;2.21,-32.16,;.89,-32.95,;-.45,-32.21,;-1.76,-33.01,;-3.11,-32.26,;-3.13,-30.72,;-4.6,-30.25,;-5.94,-31.03,;-7.28,-30.26,;-7.27,-28.72,;-5.95,-27.94,;-4.61,-28.71,;-3.15,-28.22,;-2.38,-26.89,;-3.28,-25.64,;-2.37,-24.4,;-.91,-24.89,;.42,-24.13,;1.76,-24.9,;3.09,-24.13,;1.75,-26.45,;.41,-27.21,;-.92,-26.43,;-2.23,-29.47,;-.69,-29.46,;-8.61,-31.03,;-9.94,-30.26,;-8.61,-32.57,;-9.96,-31.79,;-1.74,-34.54,;-.4,-35.29,;.92,-34.5,;2.27,-35.25,;4.88,-32.1,;6.23,-32.84,;4.84,-30.56,)| Show InChI InChI=1S/C26H19ClF3N3O5/c1-13-3-6-17-21(9-13)38-31-23(17)33-19-8-5-16(26(28,29)30)11-20(19)32(25(33)36)12-15-4-7-18(27)22(10-15)37-14(2)24(34)35/h3-11,14H,12H2,1-2H3,(H,34,35)/t14-/m1/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	14.2	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human PPARgamma by scintillation proximity assay				J Med Chem 54: 8541-54 (2011) Article DOI: 10.1021/jm201061j BindingDB Entry DOI: 10.7270/Q2542P11
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human))	BDBM50362974 (CHEMBL1946753) Show SMILES C[C@@H](Oc1cc(Cn2c3cc(ccc3n(-c3noc4cc(C)ccc34)c2=O)C(F)(F)F)ccc1Cl)C(O)=O |r,wU:1.0,(3.59,-34.44,;3.56,-32.9,;2.21,-32.16,;.89,-32.95,;-.45,-32.21,;-1.76,-33.01,;-3.11,-32.26,;-3.13,-30.72,;-4.6,-30.25,;-5.94,-31.03,;-7.28,-30.26,;-7.27,-28.72,;-5.95,-27.94,;-4.61,-28.71,;-3.15,-28.22,;-2.38,-26.89,;-3.28,-25.64,;-2.37,-24.4,;-.91,-24.89,;.42,-24.13,;1.76,-24.9,;3.09,-24.13,;1.75,-26.45,;.41,-27.21,;-.92,-26.43,;-2.23,-29.47,;-.69,-29.46,;-8.61,-31.03,;-9.94,-30.26,;-8.61,-32.57,;-9.96,-31.79,;-1.74,-34.54,;-.4,-35.29,;.92,-34.5,;2.27,-35.25,;4.88,-32.1,;6.23,-32.84,;4.84,-30.56,)| Show InChI InChI=1S/C26H19ClF3N3O5/c1-13-3-6-17-21(9-13)38-31-23(17)33-19-8-5-16(26(28,29)30)11-20(19)32(25(33)36)12-15-4-7-18(27)22(10-15)37-14(2)24(34)35/h3-11,14H,12H2,1-2H3,(H,34,35)/t14-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to PPARdelta by scintillation proximity assay				J Med Chem 54: 8541-54 (2011) Article DOI: 10.1021/jm201061j BindingDB Entry DOI: 10.7270/Q2542P11
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50362974 (CHEMBL1946753) Show SMILES C[C@@H](Oc1cc(Cn2c3cc(ccc3n(-c3noc4cc(C)ccc34)c2=O)C(F)(F)F)ccc1Cl)C(O)=O |r,wU:1.0,(3.59,-34.44,;3.56,-32.9,;2.21,-32.16,;.89,-32.95,;-.45,-32.21,;-1.76,-33.01,;-3.11,-32.26,;-3.13,-30.72,;-4.6,-30.25,;-5.94,-31.03,;-7.28,-30.26,;-7.27,-28.72,;-5.95,-27.94,;-4.61,-28.71,;-3.15,-28.22,;-2.38,-26.89,;-3.28,-25.64,;-2.37,-24.4,;-.91,-24.89,;.42,-24.13,;1.76,-24.9,;3.09,-24.13,;1.75,-26.45,;.41,-27.21,;-.92,-26.43,;-2.23,-29.47,;-.69,-29.46,;-8.61,-31.03,;-9.94,-30.26,;-8.61,-32.57,;-9.96,-31.79,;-1.74,-34.54,;-.4,-35.29,;.92,-34.5,;2.27,-35.25,;4.88,-32.1,;6.23,-32.84,;4.84,-30.56,)| Show InChI InChI=1S/C26H19ClF3N3O5/c1-13-3-6-17-21(9-13)38-31-23(17)33-19-8-5-16(26(28,29)30)11-20(19)32(25(33)36)12-15-4-7-18(27)22(10-15)37-14(2)24(34)35/h3-11,14H,12H2,1-2H3,(H,34,35)/t14-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay				J Med Chem 54: 8541-54 (2011) Article DOI: 10.1021/jm201061j BindingDB Entry DOI: 10.7270/Q2542P11
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50362974 (CHEMBL1946753) Show SMILES C[C@@H](Oc1cc(Cn2c3cc(ccc3n(-c3noc4cc(C)ccc34)c2=O)C(F)(F)F)ccc1Cl)C(O)=O |r,wU:1.0,(3.59,-34.44,;3.56,-32.9,;2.21,-32.16,;.89,-32.95,;-.45,-32.21,;-1.76,-33.01,;-3.11,-32.26,;-3.13,-30.72,;-4.6,-30.25,;-5.94,-31.03,;-7.28,-30.26,;-7.27,-28.72,;-5.95,-27.94,;-4.61,-28.71,;-3.15,-28.22,;-2.38,-26.89,;-3.28,-25.64,;-2.37,-24.4,;-.91,-24.89,;.42,-24.13,;1.76,-24.9,;3.09,-24.13,;1.75,-26.45,;.41,-27.21,;-.92,-26.43,;-2.23,-29.47,;-.69,-29.46,;-8.61,-31.03,;-9.94,-30.26,;-8.61,-32.57,;-9.96,-31.79,;-1.74,-34.54,;-.4,-35.29,;.92,-34.5,;2.27,-35.25,;4.88,-32.1,;6.23,-32.84,;4.84,-30.56,)| Show InChI InChI=1S/C26H19ClF3N3O5/c1-13-3-6-17-21(9-13)38-31-23(17)33-19-8-5-16(26(28,29)30)11-20(19)32(25(33)36)12-15-4-7-18(27)22(10-15)37-14(2)24(34)35/h3-11,14H,12H2,1-2H3,(H,34,35)/t14-/m1/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	77.5	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with Gal4 by transactivation assay				J Med Chem 54: 8541-54 (2011) Article DOI: 10.1021/jm201061j BindingDB Entry DOI: 10.7270/Q2542P11
					More data for this Ligand-Target Pair