BDBM50382163 CHEMBL2023820
SMILES: OC(=O)c1cccc(Nc2ccc([N+]([O-])=O)c3ccccc23)c1
InChI Key: InChIKey=ZLIDMWNTWSBTSM-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 |
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Aldo-keto reductase family 1 member C4 (AK1C4) (Homo sapiens (Human)) | BDBM50382163![]() (CHEMBL2023820) | PDB UniProtKB/SwissProt GoogleScholar | CHEMBL MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 8.17E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Perelman School of Medicine University of Pennsylvania Curated by ChEMBL | Assay Description Inhibition of recombinant AKR1C4 assessed as enzyme catalyzed oxidation of S-tetralol by fluorimetric assay | Bioorg Med Chem Lett 22: 3492-7 (2012) Article DOI: 10.1016/j.bmcl.2012.03.085 BindingDB Entry DOI: 10.7270/Q24M95JQ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3) (Homo sapiens (Human)) | BDBM50382163![]() (CHEMBL2023820) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar | CHEMBL MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 80 | n/a | n/a | n/a | n/a | n/a | n/a |
Perelman School of Medicine University of Pennsylvania Curated by ChEMBL | Assay Description Inhibition of recombinant AKR1C3 assessed as enzyme catalyzed oxidation of S-tetralol by fluorimetric assay | Bioorg Med Chem Lett 22: 3492-7 (2012) Article DOI: 10.1016/j.bmcl.2012.03.085 BindingDB Entry DOI: 10.7270/Q24M95JQ | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Androgen Receptor (Homo sapiens (Human)) | BDBM50382163![]() (CHEMBL2023820) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar | CHEMBL MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 4.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Perelman School of Medicine University of Pennsylvania Curated by ChEMBL | Assay Description Antagonist activity at androgen receptor expressed in HeLa-AR3A-PSA-(ARE)4-Luc13 cells assessed as rightward shift of DHT-induced response incubated ... | Bioorg Med Chem Lett 22: 3492-7 (2012) Article DOI: 10.1016/j.bmcl.2012.03.085 BindingDB Entry DOI: 10.7270/Q24M95JQ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cyclooxygenase (Homo sapiens (Human)) | BDBM50382163![]() (CHEMBL2023820) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar | CHEMBL MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Perelman School of Medicine University of Pennsylvania Curated by ChEMBL | Assay Description Inhibition of recombinant COX2 | Bioorg Med Chem Lett 22: 3492-7 (2012) Article DOI: 10.1016/j.bmcl.2012.03.085 BindingDB Entry DOI: 10.7270/Q24M95JQ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human)) | BDBM50382163![]() (CHEMBL2023820) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar | CHEMBL MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 8.17E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Perelman School of Medicine University of Pennsylvania Curated by ChEMBL | Assay Description Inhibition of recombinant AKR1C2 assessed as enzyme catalyzed oxidation of S-tetralol by fluorimetric assay | Bioorg Med Chem Lett 22: 3492-7 (2012) Article DOI: 10.1016/j.bmcl.2012.03.085 BindingDB Entry DOI: 10.7270/Q24M95JQ | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Cyclooxygenase-1 (COX-1) (Homo sapiens (Human)) | BDBM50382163![]() (CHEMBL2023820) | PDB UniProtKB/SwissProt GoogleScholar | CHEMBL MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Perelman School of Medicine University of Pennsylvania Curated by ChEMBL | Assay Description Inhibition of recombinant COX1 | Bioorg Med Chem Lett 22: 3492-7 (2012) Article DOI: 10.1016/j.bmcl.2012.03.085 BindingDB Entry DOI: 10.7270/Q24M95JQ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human)) | BDBM50382163![]() (CHEMBL2023820) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar | CHEMBL MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 1.11E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Perelman School of Medicine University of Pennsylvania Curated by ChEMBL | Assay Description Inhibition of recombinant AKR1C1 assessed as enzyme catalyzed oxidation of S-tetralol by fluorimetric assay | Bioorg Med Chem Lett 22: 3492-7 (2012) Article DOI: 10.1016/j.bmcl.2012.03.085 BindingDB Entry DOI: 10.7270/Q24M95JQ | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) |