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BDBM17636 2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid::Arlef::CHEMBL23588::Flufenamic acid::Nichisedan::US9271961, Flufenamic Acid

InChI string: InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)

SMILES: OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F

InChI Key: InChIKey=LPEPZBJOKDYZAD-UHFFFAOYSA-N

Data: 3 KI  31 IC50  3 EC50

PDB links: 7 PDB IDs match this monomer. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 37 hits for monomerid = 17636   
Target
(Institution)
LigandTarget
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
pHTemp
°C
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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PubMed
140 -9.50n/an/an/an/an/a7.030



The University of Birmingham



Assay Description
A fluorescence assay was used to determine the kinetic constants for the oxidation of 3alpha-androstanediol. The fluorescence emission of NADPH at 45...


Cancer Res 64: 1802-10 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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PubMed
3.10E+3 -7.64n/an/an/an/an/a7.030



The University of Birmingham



Assay Description
Enzyme activity was measured in the reductive direction against varying concentrations of androsterone. Initial velocities were measured by observing...


Cancer Res 64: 1802-10 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Intestinal fatty acid-binding protein (hIFABP)


(Homo sapiens (Human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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1.55E+4 -12.5n/an/an/an/an/an/a293.15



Monash University



Assay Description
Briefly, steady-state fluorescence spectra of ANS binding was monitored by measuring the increase in fluorescence signal between 450?550 nm following...


ACS Chem Biol 9: 2526-34 (2014)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Transcriptional activity at human androgen receptor BF3 site stably transfected in eGFP-expressing human LNCAP cells after 5 days by fluorometric ana...


J Med Chem 54: 8563-73 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin (TTR)


(Homo sapiens (Human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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PubMed
n/an/a 2.90E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human transthyretin fibril formation at pH 4.4 after 72 hrs


Proc Natl Acad Sci USA 104: 4808-13 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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PubMed
n/an/a 1.80E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of chlorinating activity of recombinant myeloperoxidase by taurine assay


Bioorg Med Chem 16: 1702-20 (2008)

More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 370n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 50n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 16n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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PubMed
n/an/a 2.23E+3n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 20n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (2012)

More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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PubMed
n/an/a 3.14E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 2.64E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 410n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C4 (unknown origin)


Eur J Med Chem 62: 738-44 (2013)

More data for this
Ligand-Target Pair
Twik-RElated Potassium (K+) channel 1 (TREK1)


(Homo sapiens (Human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/an/an/a 1.00E+5n/an/an/an/a



Universit£ Clermont Auvergne

Curated by ChEMBL


Assay Description
Activation of TREK1 (unknown origin) expressed in COS7 cells assessed as increase in whole cell currents at +50 mV relative to control


J Med Chem 59: 5149-57 (2016)

More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Eur J Med Chem 62: 738-44 (2013)

More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 410n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 (unknown origin)


Eur J Med Chem 62: 738-44 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 3.14E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C2 (unknown origin)


Eur J Med Chem 62: 738-44 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 2.64E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C1 (unknown origin)


Eur J Med Chem 62: 738-44 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 51n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 4.10E+4n/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human AR by fluorescence assay


J Med Chem 58: 2047-67 (2015)

More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 760n/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of wild-type N-terminal 6-His tagged AKR1B10 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as pyridine-3-aldehyde redu...


J Med Chem 58: 2047-67 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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US Patent
n/an/a 1.65E+3n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 51n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 630n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 370n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 980n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 2.23E+3n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 16n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acid-sensing ion channel 5


(Rattus norvegicus)
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/an/an/a 2.60E+6n/an/an/an/a



RWTH Aachen University

Curated by ChEMBL


Assay Description
Binding affinity to rat bile acid-sensitive ion channel expressed in xenopus oocytes


Bioorg Med Chem Lett 25: 4437-40 (2015)

More data for this
Ligand-Target Pair
Transcription factor SOX-18 (SOX-18)


(Mus musculus (Mouse))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 2.20E+5n/an/an/an/an/an/a



The University of Queensland



Assay Description
The DNA-binding competition assay was performed in 25 μL, in black 384-well plates, using either 30 mM HEPES (N-2-Hydroxyethylpiperazine-N'-2-Etha...


Cell Chem Biol 24: 346-359 (2017)

More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 370n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C2 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lens aldose reductase.


J Med Chem 29: 2347-51 (1986)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/an/an/a 6.70E+4n/an/a7.223



St. Jude Research Hospital



Assay Description
AR functionality was determined by fluorescence polarization (excitation @485 nm, emission @ 530 nm) assay, which measures fluorescently labeled SRC2...


ACS Chem Biol 4: 834-43 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 9.30E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Eur J Med Chem 62: 738-44 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)