BDBM50273681 2-(4-chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)hexanoic acid::CHEMBL459972

SMILES: CCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O

InChI Key: InChIKey=CDBPVIZQDYDVOE-UHFFFAOYSA-N

Data: 2 IC50  2 Kd  6 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50273681   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Peroxisome proliferator-activated receptor alpha (PPAR alpha) (Homo sapiens (Human))	BDBM50273681 (2-(4-chloro-6-(2,3-dimethylphenylamino)pyrimidin-2...) Show SMILES CCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O Show InChI InChI=1S/C18H22ClN3O2S/c1-4-5-9-14(17(23)24)25-18-21-15(19)10-16(22-18)20-13-8-6-7-11(2)12(13)3/h6-8,10,14H,4-5,9H2,1-3H3,(H,23,24)(H,20,21,22)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a
Goethe-University Frankfurt Curated by ChEMBL					Assay Description Agonist activity at wild-type human PPARalpha LBD expressed in COS7 cells after 12 hrs by Dual-Glo luciferase assay				Bioorg Med Chem Lett 24: 4048-52 (2014) Article DOI: 10.1016/j.bmcl.2014.05.058 BindingDB Entry DOI: 10.7270/Q2ZK5J9Q
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor (Homo sapiens (Human))	BDBM50273681 (2-(4-chloro-6-(2,3-dimethylphenylamino)pyrimidin-2...) Show SMILES CCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O Show InChI InChI=1S/C18H22ClN3O2S/c1-4-5-9-14(17(23)24)25-18-21-15(19)10-16(22-18)20-13-8-6-7-11(2)12(13)3/h6-8,10,14H,4-5,9H2,1-3H3,(H,23,24)(H,20,21,22)	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	3.00E+3	n/a	n/a	n/a	n/a
Goethe-University Frankfurt Curated by ChEMBL					Assay Description Agonist activity at human PPARgamma LBD expressed in COS7 cells after 12 hrs by Dual-Glo luciferase assay				Bioorg Med Chem Lett 24: 4048-52 (2014) Article DOI: 10.1016/j.bmcl.2014.05.058 BindingDB Entry DOI: 10.7270/Q2ZK5J9Q
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase) (Ovis aries (Sheep))	BDBM50273681 (2-(4-chloro-6-(2,3-dimethylphenylamino)pyrimidin-2...) Show SMILES CCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O Show InChI InChI=1S/C18H22ClN3O2S/c1-4-5-9-14(17(23)24)25-18-21-15(19)10-16(22-18)20-13-8-6-7-11(2)12(13)3/h6-8,10,14H,4-5,9H2,1-3H3,(H,23,24)(H,20,21,22)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>10	n/a	n/a	n/a	n/a	n/a	n/a
Eberhard-Karls-University Tuebingen Curated by ChEMBL					Assay Description Inhibition of ovine COX1				J Med Chem 51: 8068-76 (2008) Article DOI: 10.1021/jm801085s BindingDB Entry DOI: 10.7270/Q2639QN4
					More data for this Ligand-Target Pair
Cyclooxygenase (Homo sapiens (Human))	BDBM50273681 (2-(4-chloro-6-(2,3-dimethylphenylamino)pyrimidin-2...) Show SMILES CCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O Show InChI InChI=1S/C18H22ClN3O2S/c1-4-5-9-14(17(23)24)25-18-21-15(19)10-16(22-18)20-13-8-6-7-11(2)12(13)3/h6-8,10,14H,4-5,9H2,1-3H3,(H,23,24)(H,20,21,22)	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	>10	n/a	n/a	n/a	n/a	n/a	n/a
Eberhard-Karls-University Tuebingen Curated by ChEMBL					Assay Description Inhibition of human recombinant COX2				J Med Chem 51: 8068-76 (2008) Article DOI: 10.1021/jm801085s BindingDB Entry DOI: 10.7270/Q2639QN4
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor (Homo sapiens (Human))	BDBM50273681 (2-(4-chloro-6-(2,3-dimethylphenylamino)pyrimidin-2...) Show SMILES CCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O Show InChI InChI=1S/C18H22ClN3O2S/c1-4-5-9-14(17(23)24)25-18-21-15(19)10-16(22-18)20-13-8-6-7-11(2)12(13)3/h6-8,10,14H,4-5,9H2,1-3H3,(H,23,24)(H,20,21,22)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a
Goethe University Frankfurt Curated by ChEMBL					Assay Description Activation of human Gal4-fused PPARalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay				J Med Chem 62: 2112-2126 (2019) Article DOI: 10.1021/acs.jmedchem.8b01848
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor (Homo sapiens (Human))	BDBM50273681 (2-(4-chloro-6-(2,3-dimethylphenylamino)pyrimidin-2...) Show SMILES CCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O Show InChI InChI=1S/C18H22ClN3O2S/c1-4-5-9-14(17(23)24)25-18-21-15(19)10-16(22-18)20-13-8-6-7-11(2)12(13)3/h6-8,10,14H,4-5,9H2,1-3H3,(H,23,24)(H,20,21,22)	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	3.00E+3	n/a	n/a	n/a	n/a
Goethe University Frankfurt Curated by ChEMBL					Assay Description Activation of human Gal4-fused PPARgamma LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay				J Med Chem 62: 2112-2126 (2019) Article DOI: 10.1021/acs.jmedchem.8b01848
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor (Homo sapiens (Human))	BDBM50273681 (2-(4-chloro-6-(2,3-dimethylphenylamino)pyrimidin-2...) Show SMILES CCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O Show InChI InChI=1S/C18H22ClN3O2S/c1-4-5-9-14(17(23)24)25-18-21-15(19)10-16(22-18)20-13-8-6-7-11(2)12(13)3/h6-8,10,14H,4-5,9H2,1-3H3,(H,23,24)(H,20,21,22)	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	1.28E+3	n/a	n/a	n/a	n/a	n/a
Goethe University Frankfurt Curated by ChEMBL					Assay Description Binding affinity to recombinant PPARgamma (unknown origin) by isothermal titration calorimetry				J Med Chem 62: 2112-2126 (2019) Article DOI: 10.1021/acs.jmedchem.8b01848
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor (Homo sapiens (Human))	BDBM50273681 (2-(4-chloro-6-(2,3-dimethylphenylamino)pyrimidin-2...) Show SMILES CCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O Show InChI InChI=1S/C18H22ClN3O2S/c1-4-5-9-14(17(23)24)25-18-21-15(19)10-16(22-18)20-13-8-6-7-11(2)12(13)3/h6-8,10,14H,4-5,9H2,1-3H3,(H,23,24)(H,20,21,22)	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	3.00E+3	n/a	n/a	n/a	n/a
Goethe University Frankfurt Curated by ChEMBL					Assay Description Activation of human Gal4-fused PPARgamma LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay				J Med Chem 62: 2112-2126 (2019) Article DOI: 10.1021/acs.jmedchem.8b01848
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor (Homo sapiens (Human))	BDBM50273681 (2-(4-chloro-6-(2,3-dimethylphenylamino)pyrimidin-2...) Show SMILES CCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O Show InChI InChI=1S/C18H22ClN3O2S/c1-4-5-9-14(17(23)24)25-18-21-15(19)10-16(22-18)20-13-8-6-7-11(2)12(13)3/h6-8,10,14H,4-5,9H2,1-3H3,(H,23,24)(H,20,21,22)	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	1.28E+3	n/a	n/a	n/a	n/a	n/a
Goethe University Frankfurt Curated by ChEMBL					Assay Description Binding affinity to recombinant PPARgamma (unknown origin) by isothermal titration calorimetry				J Med Chem 62: 2112-2126 (2019) Article DOI: 10.1021/acs.jmedchem.8b01848
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor (Homo sapiens (Human))	BDBM50273681 (2-(4-chloro-6-(2,3-dimethylphenylamino)pyrimidin-2...) Show SMILES CCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O Show InChI InChI=1S/C18H22ClN3O2S/c1-4-5-9-14(17(23)24)25-18-21-15(19)10-16(22-18)20-13-8-6-7-11(2)12(13)3/h6-8,10,14H,4-5,9H2,1-3H3,(H,23,24)(H,20,21,22)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a
Goethe University Frankfurt Curated by ChEMBL					Assay Description Activation of human Gal4-fused PPARalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay				J Med Chem 62: 2112-2126 (2019) Article DOI: 10.1021/acs.jmedchem.8b01848
					More data for this Ligand-Target Pair