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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 281.2
BDBM17636
Purchase
Wt: 339.2
BDBM50124574
Wt: 339.2
BDBM50124575
Wt: 339.2
BDBM50124576
Wt: 339.2
BDBM50124577

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 59 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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 -39.8n/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)


BindingDB Entry DOI: 10.7270/Q2JS9NPR
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 -32.0n/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)


BindingDB Entry DOI: 10.7270/Q2JS9NPR
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 -52.1n/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)


Article DOI: 10.1021/cb5005178
BindingDB Entry DOI: 10.7270/Q2348J4C
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



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
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



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
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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PubMed
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)


Article DOI: 10.1016/j.bmcl.2012.03.085
BindingDB Entry DOI: 10.7270/Q24M95JQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50124574
PNG
(CHEMBL3623737)
Show SMILES OC(=O)c1cccc(Nc2ccc(cc2)S(F)(F)(F)(F)F)c1
Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)12-6-4-10(5-7-12)19-11-3-1-2-9(8-11)13(20)21/h1-8,19H,(H,20,21)
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n/an/a 35n/an/an/an/an/an/a



RWTH Aachen University

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) using S-tetralol as substrate


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


Article DOI: 10.1016/j.bmcl.2015.09.012
BindingDB Entry DOI: 10.7270/Q2M04786
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50124577
PNG
(CHEMBL3623738)
Show SMILES OC(=O)c1ccccc1Nc1ccc(cc1)S(F)(F)(F)(F)F
Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)10-7-5-9(6-8-10)19-12-4-2-1-3-11(12)13(20)21/h1-8,19H,(H,20,21)
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n/an/a 36n/an/an/an/an/an/a



RWTH Aachen University

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) using S-tetralol as substrate


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


Article DOI: 10.1016/j.bmcl.2015.09.012
BindingDB Entry DOI: 10.7270/Q2M04786
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 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)


Article DOI: 10.1021/jm201547v
BindingDB Entry DOI: 10.7270/Q2C24XGP
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)


BindingDB Entry DOI: 10.7270/Q27W6B22
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)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50124575
PNG
(CHEMBL3623735)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)S(F)(F)(F)(F)F
Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)10-5-3-4-9(8-10)19-12-7-2-1-6-11(12)13(20)21/h1-8,19H,(H,20,21)
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n/an/a 57n/an/an/an/an/an/a



RWTH Aachen University

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) using S-tetralol as substrate


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


Article DOI: 10.1016/j.bmcl.2015.09.012
BindingDB Entry DOI: 10.7270/Q2M04786
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50124576
PNG
(CHEMBL3623736)
Show SMILES OC(=O)c1cccc(Nc2cccc(c2)S(F)(F)(F)(F)F)c1
Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)12-6-2-5-11(8-12)19-10-4-1-3-9(7-10)13(20)21/h1-8,19H,(H,20,21)
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n/an/a 86n/an/an/an/an/an/a



RWTH Aachen University

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) using S-tetralol as substrate


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


Article DOI: 10.1016/j.bmcl.2015.09.012
BindingDB Entry DOI: 10.7270/Q2M04786
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50124577
PNG
(CHEMBL3623738)
Show SMILES OC(=O)c1ccccc1Nc1ccc(cc1)S(F)(F)(F)(F)F
Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)10-7-5-9(6-8-10)19-12-4-2-1-3-11(12)13(20)21/h1-8,19H,(H,20,21)
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n/an/a 150n/an/an/an/an/an/a



RWTH Aachen University

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) using S-tetralol as substrate


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


Article DOI: 10.1016/j.bmcl.2015.09.012
BindingDB Entry DOI: 10.7270/Q2M04786
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50124575
PNG
(CHEMBL3623735)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)S(F)(F)(F)(F)F
Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)10-5-3-4-9(8-10)19-12-7-2-1-6-11(12)13(20)21/h1-8,19H,(H,20,21)
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n/an/a 270n/an/an/an/an/an/a



RWTH Aachen University

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) using S-tetralol as substrate


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


Article DOI: 10.1016/j.bmcl.2015.09.012
BindingDB Entry DOI: 10.7270/Q2M04786
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)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
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)


Article DOI: 10.1021/jm201547v
BindingDB Entry DOI: 10.7270/Q2C24XGP
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)


BindingDB Entry DOI: 10.7270/Q27W6B22
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)


Article DOI: 10.1016/j.ejmech.2013.01.047
BindingDB Entry DOI: 10.7270/Q2H133CX
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)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
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)


BindingDB Entry DOI: 10.7270/Q27W6B22
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)


Article DOI: 10.1021/jm500907a
BindingDB Entry DOI: 10.7270/Q2D79D4X
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)


BindingDB Entry DOI: 10.7270/Q27W6B22
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 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)


BindingDB Entry DOI: 10.7270/Q27W6B22
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)


Article DOI: 10.1016/j.bmc.2007.11.025
BindingDB Entry DOI: 10.7270/Q2HH6KWD
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50124575
PNG
(CHEMBL3623735)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)S(F)(F)(F)(F)F
Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)10-5-3-4-9(8-10)19-12-7-2-1-6-11(12)13(20)21/h1-8,19H,(H,20,21)
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n/an/a 1.80E+3n/an/an/an/an/an/a



RWTH Aachen University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin) using arachidonic acid substrate by colorimetric assay


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


Article DOI: 10.1016/j.bmcl.2015.09.012
BindingDB Entry DOI: 10.7270/Q2M04786
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



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))
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)


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))
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)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
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)


Article DOI: 10.1016/j.ejmech.2013.01.047
BindingDB Entry DOI: 10.7270/Q2H133CX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(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/a4.4n/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)


Article DOI: 10.1073/pnas.0700316104
BindingDB Entry DOI: 10.7270/Q2B27W52
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)


Article DOI: 10.1016/j.ejmech.2013.01.047
BindingDB Entry DOI: 10.7270/Q2H133CX
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 AKR1C2 (unknown origin)


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


Article DOI: 10.1016/j.ejmech.2013.01.047
BindingDB Entry DOI: 10.7270/Q2H133CX
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 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)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
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)


Article DOI: 10.1016/j.ejmech.2013.01.047
BindingDB Entry DOI: 10.7270/Q2H133CX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50124575
PNG
(CHEMBL3623735)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)S(F)(F)(F)(F)F
Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)10-5-3-4-9(8-10)19-12-7-2-1-6-11(12)13(20)21/h1-8,19H,(H,20,21)
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n/an/a 1.20E+4n/an/an/an/an/an/a



RWTH Aachen University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) using arachidonic acid substrate by colorimetric assay


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


Article DOI: 10.1016/j.bmcl.2015.09.012
BindingDB Entry DOI: 10.7270/Q2M04786
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50124576
PNG
(CHEMBL3623736)
Show SMILES OC(=O)c1cccc(Nc2cccc(c2)S(F)(F)(F)(F)F)c1
Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)12-6-2-5-11(8-12)19-10-4-1-3-9(7-10)13(20)21/h1-8,19H,(H,20,21)
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n/an/a 1.40E+4n/an/an/an/an/an/a



RWTH Aachen University

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) using S-tetralol as substrate


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


Article DOI: 10.1016/j.bmcl.2015.09.012
BindingDB Entry DOI: 10.7270/Q2M04786
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50124574
PNG
(CHEMBL3623737)
Show SMILES OC(=O)c1cccc(Nc2ccc(cc2)S(F)(F)(F)(F)F)c1
Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)12-6-4-10(5-7-12)19-11-3-1-2-9(8-11)13(20)21/h1-8,19H,(H,20,21)
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n/an/a 2.00E+4n/an/an/an/an/an/a



RWTH Aachen University

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) using S-tetralol as substrate


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


Article DOI: 10.1016/j.bmcl.2015.09.012
BindingDB Entry DOI: 10.7270/Q2M04786
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50124577
PNG
(CHEMBL3623738)
Show SMILES OC(=O)c1ccccc1Nc1ccc(cc1)S(F)(F)(F)(F)F
Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)10-7-5-9(6-8-10)19-12-4-2-1-3-11(12)13(20)21/h1-8,19H,(H,20,21)
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n/an/a 2.20E+4n/an/an/an/an/an/a



RWTH Aachen University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin) using arachidonic acid substrate by colorimetric assay


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


Article DOI: 10.1016/j.bmcl.2015.09.012
BindingDB Entry DOI: 10.7270/Q2M04786
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 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)


Article DOI: 10.1021/jm500907a
BindingDB Entry DOI: 10.7270/Q2D79D4X
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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Article
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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)


Article DOI: 10.1021/jm201098n
BindingDB Entry DOI: 10.7270/Q2QC03X8
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)


Article DOI: 10.1016/j.ejmech.2013.01.047
BindingDB Entry DOI: 10.7270/Q2H133CX
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 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)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50124574
PNG
(CHEMBL3623737)
Show SMILES OC(=O)c1cccc(Nc2ccc(cc2)S(F)(F)(F)(F)F)c1
Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)12-6-4-10(5-7-12)19-11-3-1-2-9(8-11)13(20)21/h1-8,19H,(H,20,21)
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n/an/a>1.00E+5n/an/an/an/an/an/a



RWTH Aachen University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin) using arachidonic acid substrate by colorimetric assay


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


Article DOI: 10.1016/j.bmcl.2015.09.012
BindingDB Entry DOI: 10.7270/Q2M04786
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50124577
PNG
(CHEMBL3623738)
Show SMILES OC(=O)c1ccccc1Nc1ccc(cc1)S(F)(F)(F)(F)F
Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)10-7-5-9(6-8-10)19-12-4-2-1-3-11(12)13(20)21/h1-8,19H,(H,20,21)
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n/an/a>1.00E+5n/an/an/an/an/an/a



RWTH Aachen University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) using arachidonic acid substrate by colorimetric assay


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


Article DOI: 10.1016/j.bmcl.2015.09.012
BindingDB Entry DOI: 10.7270/Q2M04786
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50124574
PNG
(CHEMBL3623737)
Show SMILES OC(=O)c1cccc(Nc2ccc(cc2)S(F)(F)(F)(F)F)c1
Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)12-6-4-10(5-7-12)19-11-3-1-2-9(8-11)13(20)21/h1-8,19H,(H,20,21)
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n/an/a>1.00E+5n/an/an/an/an/an/a



RWTH Aachen University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) using arachidonic acid substrate by colorimetric assay


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


Article DOI: 10.1016/j.bmcl.2015.09.012
BindingDB Entry DOI: 10.7270/Q2M04786
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50124576
PNG
(CHEMBL3623736)
Show SMILES OC(=O)c1cccc(Nc2cccc(c2)S(F)(F)(F)(F)F)c1
Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)12-6-2-5-11(8-12)19-10-4-1-3-9(7-10)13(20)21/h1-8,19H,(H,20,21)
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n/an/a>1.00E+5n/an/an/an/an/an/a



RWTH Aachen University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) using arachidonic acid substrate by colorimetric assay


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


Article DOI: 10.1016/j.bmcl.2015.09.012
BindingDB Entry DOI: 10.7270/Q2M04786
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50124576
PNG
(CHEMBL3623736)
Show SMILES OC(=O)c1cccc(Nc2cccc(c2)S(F)(F)(F)(F)F)c1
Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)12-6-2-5-11(8-12)19-10-4-1-3-9(7-10)13(20)21/h1-8,19H,(H,20,21)
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n/an/a>1.00E+5n/an/an/an/an/an/a



RWTH Aachen University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin) using arachidonic acid substrate by colorimetric assay


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


Article DOI: 10.1016/j.bmcl.2015.09.012
BindingDB Entry DOI: 10.7270/Q2M04786
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.


J Med Chem 29: 2347-51 (1986)


Article DOI: 10.1021/jm00161a033
BindingDB Entry DOI: 10.7270/Q23R0RWW
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/a7.537



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)


Article DOI: 10.1016/j.chembiol.2017.01.003
BindingDB Entry DOI: 10.7270/Q2MP5252
More data for this
Ligand-Target Pair
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