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

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/Host
(Institution)
LigandTarget/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
pHTemp
°C
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


(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 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 ...


Citation and Details
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 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)
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)
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)
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 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 ...


Citation and Details
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



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)
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)
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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US Patent
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 ...


Citation and Details
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 AKR1C3 (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 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 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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US Patent
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 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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)
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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US Patent
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 ...


Citation and Details
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 ...


Citation and Details
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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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
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



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-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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US Patent
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 ...


Citation and Details
More data for this
Ligand-Target Pair
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)
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)
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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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)
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
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 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 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)
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)
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
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/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)
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 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
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.


Citation and Details
More data for this
Ligand-Target Pair
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
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
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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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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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/an/an/a



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)
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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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...


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


Citation and Details
More data for this
Ligand-Target Pair
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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PubMed
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
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


Citation and Details
More data for this
Ligand-Target Pair