BDBM50293598 2'-des-methyl indomethacin::CHEMBL503179::US9346803, Des-methylIndomethacin
SMILES: COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c1ccc(Cl)cc1
InChI Key: InChIKey=DHEMTWWLRLOBKI-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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3) (Homo sapiens (Human)) | BDBM50293598 (2'-des-methyl indomethacin | CHEMBL503179 | US9346...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | PDB US Patent | n/a | n/a | 0.960 | 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 | 3D Structure (crystal) | ||||||||||||
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human)) | BDBM50293598 (2'-des-methyl indomethacin | CHEMBL503179 | US9346...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | PDB 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 | 3D Structure (crystal) | ||||||||||||
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human)) | BDBM50293598 (2'-des-methyl indomethacin | CHEMBL503179 | US9346...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | PDB 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 | 3D Structure (crystal) | ||||||||||||
Aldo-keto reductase family 1 member C4 (AK1C4) (Homo sapiens (Human)) | BDBM50293598 (2'-des-methyl indomethacin | CHEMBL503179 | US9346...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | US Patent | n/a | n/a | 48.7 | 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 | |||||||||||||
Cyclooxygenase-1 (COX-1) (Homo sapiens (Human)) | BDBM50293598 (2'-des-methyl indomethacin | CHEMBL503179 | US9346...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine Curated by ChEMBL | Assay Description Inhibition of COX1 | Bioorg Med Chem Lett 19: 3271-4 (2009) Article DOI: 10.1016/j.bmcl.2009.04.078 BindingDB Entry DOI: 10.7270/Q2222TSX | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3) (Homo sapiens (Human)) | BDBM50293598 (2'-des-methyl indomethacin | CHEMBL503179 | US9346...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | n/a | n/a | 960 | 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 | 3D Structure (crystal) | ||||||||||||
Cyclooxygenase-1 (COX-1) (Homo sapiens (Human)) | BDBM50293598 (2'-des-methyl indomethacin | CHEMBL503179 | US9346...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 1.53E+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 ovine COX1 by discontinuous radioactive TLC assay | 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)) | BDBM50293598 (2'-des-methyl indomethacin | CHEMBL503179 | US9346...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 4.87E+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 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)) | BDBM50293598 (2'-des-methyl indomethacin | CHEMBL503179 | US9346...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | PDB 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 | 3D Structure (crystal) | ||||||||||||
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human)) | BDBM50293598 (2'-des-methyl indomethacin | CHEMBL503179 | US9346...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | PDB 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 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 | 3D Structure (crystal) | ||||||||||||
Cyclooxygenase-2 (COX-2) (Mus musculus (Mouse)) | BDBM50293598 (2'-des-methyl indomethacin | CHEMBL503179 | US9346...) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 3.27E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine Curated by ChEMBL | Assay Description Inhibition of wild type mouse COX2 by discontinuous radioactive TLC assay | 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 |