BDBM50088494 BDBM50101974::CHEMBL3542292::CI-991::CS-045::GR-92132X::Gr92132X::Prelay::Rezulin::TROGLITAZONE
SMILES: Cc1c(C)c2OC(C)(COc3ccc(CC4SC(=O)NC4=O)cc3)CCc2c(C)c1O
InChI Key: InChIKey=GXPHKUHSUJUWKP-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 (Homo sapiens (Human)) | BDBM50088494 (BDBM50101974 | CHEMBL3542292 | CI-991 | CS-045 | G...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Similars | PDB PubMed | 302 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Wellcome Research and Development Curated by ChEMBL | Assay Description Binding affinity against Peroxisome proliferator activated receptor gamma (PPAR gamma) | Bioorg Med Chem Lett 9: 3329-34 (2000) BindingDB Entry DOI: 10.7270/Q2FN15FG | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Pregnane X receptor (Homo sapiens (Human)) | BDBM50088494 (BDBM50101974 | CHEMBL3542292 | CI-991 | CS-045 | G...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | n/a | n/a | 3.16E+4 | n/a | n/a | n/a | n/a |
National Institutes of Health Chemical Genomics Center Curated by ChEMBL | Assay Description Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis | Drug Metab Dispos 39: 151-9 (2010) Article DOI: 10.1124/dmd.110.035105 BindingDB Entry DOI: 10.7270/Q2JS9S5P | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Pregnane X receptor (Homo sapiens (Human)) | BDBM50088494 (BDBM50101974 | CHEMBL3542292 | CI-991 | CS-045 | G...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | n/a | n/a | 8.90E+3 | n/a | n/a | n/a | n/a |
National Institutes of Health Chemical Genomics Center Curated by ChEMBL | Assay Description Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay | Drug Metab Dispos 39: 151-9 (2010) Article DOI: 10.1124/dmd.110.035105 BindingDB Entry DOI: 10.7270/Q2JS9S5P | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Bile salt export pump (Rattus norvegicus) | BDBM50088494 (BDBM50101974 | CHEMBL3542292 | CI-991 | CS-045 | G...) | KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 1.06E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Curated by ChEMBL | Assay Description Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate up... | Drug Metab Dispos 40: 130-8 (2011) Article DOI: 10.1124/dmd.111.040758 BindingDB Entry DOI: 10.7270/Q20Z7500 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Bile salt export pump (Homo sapiens (Human)) | BDBM50088494 (BDBM50101974 | CHEMBL3542292 | CI-991 | CS-045 | G...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 5.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc. Curated by ChEMBL | Assay Description Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane vesicles assessed as reduction in vesicle-associated [3H]-taurocholate t... | Toxicol Sci 118: 485-500 (2010) Article DOI: 10.1093/toxsci/kfq269 BindingDB Entry DOI: 10.7270/Q26Q20JN | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Bile salt export pump (BSEP) (Homo sapiens (Human)) | BDBM50088494 (BDBM50101974 | CHEMBL3542292 | CI-991 | CS-045 | G...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 2.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Curated by ChEMBL | Assay Description Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake | Drug Metab Dispos 40: 130-8 (2011) Article DOI: 10.1124/dmd.111.040758 BindingDB Entry DOI: 10.7270/Q20Z7500 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Peroxisome proliferator-activated receptor (Homo sapiens (Human)) | BDBM50088494 (BDBM50101974 | CHEMBL3542292 | CI-991 | CS-045 | G...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Similars | PDB PubMed | n/a | n/a | n/a | n/a | 537 | n/a | n/a | n/a | n/a |
Glaxo Wellcome Research and Development Curated by ChEMBL | Assay Description Transcriptional activation of peroxisome proliferator activated receptor gamma | Bioorg Med Chem Lett 9: 3329-34 (2000) BindingDB Entry DOI: 10.7270/Q2FN15FG | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Calcium channel (RAT) | BDBM50088494 (BDBM50101974 | CHEMBL3542292 | CI-991 | CS-045 | G...) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 9.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Jagiellonian University Curated by ChEMBL | Assay Description Inhibition of L-type calcium channel measured using whole-cell patch clamp in guinea pig ventricular myocytes | J Appl Toxicol 32: 858-66 (2012) Article DOI: 10.1002/jat.2784 BindingDB Entry DOI: 10.7270/Q2D79D5C | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Pregnane X receptor (Homo sapiens (Human)) | BDBM50088494 (BDBM50101974 | CHEMBL3542292 | CI-991 | CS-045 | G...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | n/a | n/a | 6.90E+3 | n/a | n/a | n/a | n/a |
National Institutes of Health Chemical Genomics Center Curated by ChEMBL | Assay Description Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis | Drug Metab Dispos 39: 151-9 (2010) Article DOI: 10.1124/dmd.110.035105 BindingDB Entry DOI: 10.7270/Q2JS9S5P | |||||||||||
More data for this Ligand-Target Pair |