BDBM50337281 3-[N-(4-nitrophenyl)amino]benzoic acid::CHEMBL1682200::US9271961, 5
SMILES: OC(=O)c1cccc(Nc2ccc(cc2)[N+]([O-])=O)c1
InChI Key: InChIKey=YRZASYCIZSWCKB-UHFFFAOYSA-N
Data: 21 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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Aldo-keto reductase family 1 member C4 (AK1C4) (Homo sapiens (Human)) | BDBM50337281 (3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | US Patent | n/a | n/a | 3.27E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The Trustees of the University of Pennsylvania US Patent | Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ... | US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cyclooxygenase (Homo sapiens (Human)) | BDBM50337281 (3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...) | 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 | 740 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Pennsylvania Curated by ChEMBL | Assay Description Inhibition of COX2 expressed in baculovirus infected SF-21 cells assessed as formation of PGH2 from PGG2 using arachidonic acid as substrate preincub... | J Med Chem 55: 2311-23 (2012) Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human)) | BDBM50337281 (3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...) | 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 | 3.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
The Trustees of the University of Pennsylvania US Patent | Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ... | US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human)) | BDBM50337281 (3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...) | 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 | 6.74E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
The Trustees of the University of Pennsylvania US Patent | Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ... | US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldose reductase (AR) (Homo sapiens (Human)) | BDBM50337281 (3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | US Patent | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The Trustees of the University of Pennsylvania US Patent | Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ... | US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldo-keto reductase family member 1B10 (AKR1B10) (Homo sapiens (Human)) | BDBM50337281 (3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | US Patent | n/a | n/a | 4.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The Trustees of the University of Pennsylvania US Patent | Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ... | US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cyclooxygenase-1 (COX-1) (Homo sapiens (Human)) | BDBM50337281 (3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | US Patent | n/a | n/a | 3.08E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The Trustees of the University of Pennsylvania US Patent | Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ... | US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cyclooxygenase (Homo sapiens (Human)) | BDBM50337281 (3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | US Patent | n/a | n/a | 740 | n/a | n/a | n/a | n/a | n/a | n/a |
The Trustees of the University of Pennsylvania US Patent | Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ... | US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3) (Homo sapiens (Human)) | BDBM50337281 (3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Pennsylvania Curated by ChEMBL | Assay Description Inhibition of AKR1C3 by fluorimetric method | Bioorg Med Chem Lett 21: 1464-8 (2011) Article DOI: 10.1016/j.bmcl.2011.01.010 BindingDB Entry DOI: 10.7270/Q24J0FD4 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human)) | BDBM50337281 (3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...) | 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 | 3.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Pennsylvania Curated by ChEMBL | Assay Description Inhibition of AKR1C2 by fluorimetric method | Bioorg Med Chem Lett 21: 1464-8 (2011) Article DOI: 10.1016/j.bmcl.2011.01.010 BindingDB Entry DOI: 10.7270/Q24J0FD4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human)) | BDBM50337281 (3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...) | 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 | 6.74E+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 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 | |||||||||||||
Aldo-keto reductase family 1 member C4 (AK1C4) (Homo sapiens (Human)) | BDBM50337281 (3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 3.27E+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 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 | |||||||||||||
Cyclooxygenase-1 (COX-1) (Homo sapiens (Human)) | BDBM50337281 (3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 3.08E+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 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 | |||||||||||||
Cyclooxygenase (Homo sapiens (Human)) | BDBM50337281 (3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...) | 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 | 740 | 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 C1 (Homo sapiens (Human)) | BDBM50337281 (3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...) | 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 | 6.74E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Pennsylvania Curated by ChEMBL | Assay Description Inhibition of recombinant AKR1C1 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay | J Med Chem 55: 2311-23 (2012) Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldo-keto reductase family 1 member C4 (AK1C4) (Homo sapiens (Human)) | BDBM50337281 (3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 3.27E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Pennsylvania Curated by ChEMBL | Assay Description Inhibition of recombinant AKR1C4 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay | J Med Chem 55: 2311-23 (2012) Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3) (Homo sapiens (Human)) | BDBM50337281 (3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Pennsylvania Curated by ChEMBL | Assay Description Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay | J Med Chem 55: 2311-23 (2012) Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human)) | BDBM50337281 (3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...) | 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 | 3.38E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Pennsylvania Curated by ChEMBL | Assay Description Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay | J Med Chem 55: 2311-23 (2012) Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldo-keto reductase family member 1B10 (AKR1B10) (Homo sapiens (Human)) | BDBM50337281 (3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 4.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Pennsylvania Curated by ChEMBL | Assay Description Inhibition of recombinant AKR1B10 assessed as NADP+ dependent reduction of DL-glyceraldehyde by fluorescence assay | J Med Chem 55: 2311-23 (2012) Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldose reductase (AR) (Homo sapiens (Human)) | BDBM50337281 (3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Pennsylvania Curated by ChEMBL | Assay Description Inhibition of recombinant AKR1B1 assessed as NADP+ dependent reduction of DL-glyceraldehyde by fluorescence assay | J Med Chem 55: 2311-23 (2012) Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3) (Homo sapiens (Human)) | BDBM50337281 (3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | US Patent | n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
The Trustees of the University of Pennsylvania US Patent | Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ... | US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) |