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
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...) | 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...) | 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...) | 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...) | 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...) | 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...) | 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...) | 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...) | 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...) | 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...) | 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 |