BDBM50427627 CHEMBL2323474::US9346803, Table 2, Compound 9: 2-{5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]-1H-indol-3-yl}acetic acid
SMILES: COc1ccc2n(C(=O)c3ccc(cc3)C(F)(F)F)c(C)c(CC(O)=O)c2c1
InChI Key: InChIKey=WSJYANUXYPFGPR-UHFFFAOYSA-N
Data: 8 IC50
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3) (Homo sapiens (Human)) | BDBM50427627 (CHEMBL2323474 | US9346803, Table 2, Compound 9: 2-...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | US Patent | n/a | n/a | 0.270 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University; The Trustees of the University of Pennsylvania US Patent | Assay Description Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ... | US Patent US9346803 (2016) BindingDB Entry DOI: 10.7270/Q2154FXN | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human)) | BDBM50427627 (CHEMBL2323474 | US9346803, Table 2, Compound 9: 2-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | US Patent | n/a | n/a | >100 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University; The Trustees of the University of Pennsylvania US Patent | Assay Description Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ... | US Patent US9346803 (2016) BindingDB Entry DOI: 10.7270/Q2154FXN | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human)) | BDBM50427627 (CHEMBL2323474 | US9346803, Table 2, Compound 9: 2-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | US Patent | n/a | n/a | 35.7 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University; The Trustees of the University of Pennsylvania US Patent | Assay Description Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ... | US Patent US9346803 (2016) BindingDB Entry DOI: 10.7270/Q2154FXN | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3) (Homo sapiens (Human)) | BDBM50427627 (CHEMBL2323474 | US9346803, Table 2, Compound 9: 2-...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 270 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine Curated by ChEMBL | Assay Description Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol | J Med Chem 56: 2429-46 (2013) Article DOI: 10.1021/jm3017656 BindingDB Entry DOI: 10.7270/Q2X92CMG | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldo-keto reductase family 1 member C4 (AK1C4) (Homo sapiens (Human)) | BDBM50427627 (CHEMBL2323474 | US9346803, Table 2, Compound 9: 2-...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine Curated by ChEMBL | Assay Description Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol | J Med Chem 56: 2429-46 (2013) Article DOI: 10.1021/jm3017656 BindingDB Entry DOI: 10.7270/Q2X92CMG | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human)) | BDBM50427627 (CHEMBL2323474 | US9346803, Table 2, Compound 9: 2-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine Curated by ChEMBL | Assay Description Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol | J Med Chem 56: 2429-46 (2013) Article DOI: 10.1021/jm3017656 BindingDB Entry DOI: 10.7270/Q2X92CMG | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human)) | BDBM50427627 (CHEMBL2323474 | US9346803, Table 2, Compound 9: 2-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 3.57E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine Curated by ChEMBL | Assay Description Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol | J Med Chem 56: 2429-46 (2013) Article DOI: 10.1021/jm3017656 BindingDB Entry DOI: 10.7270/Q2X92CMG | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldo-keto reductase family 1 member C4 (AK1C4) (Homo sapiens (Human)) | BDBM50427627 (CHEMBL2323474 | US9346803, Table 2, Compound 9: 2-...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | US Patent | n/a | n/a | >100 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University; The Trustees of the University of Pennsylvania US Patent | Assay Description Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ... | US Patent US9346803 (2016) BindingDB Entry DOI: 10.7270/Q2154FXN | |||||||||||
More data for this Ligand-Target Pair |