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PubMed code 26372652

Compile data set for download or QSAR
Found 21 hits of Enzyme Inhibition Constant Data   
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
Aldo-keto reductase family 1 member C3


(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
Aldo-keto reductase family 1 member C3


(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
Aldo-keto reductase family 1 member C3


(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
Aldo-keto reductase family 1 member C3


(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
Prostaglandin G/H synthase 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
Prostaglandin G/H synthase 2


(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
Prostaglandin G/H synthase 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
Prostaglandin G/H synthase 2


(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
Prostaglandin G/H synthase 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
Prostaglandin G/H synthase 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
Prostaglandin G/H synthase 2


(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
Prostaglandin G/H synthase 2


(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
Acid-sensing ion channel 5


(Rattus norvegicus)
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/an/an/a 1.40E+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)


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


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
Acid-sensing ion channel 5


(Rattus norvegicus)
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/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)


Article DOI: 10.1016/j.bmcl.2015.09.012
BindingDB Entry DOI: 10.7270/Q2M04786
More data for this
Ligand-Target Pair
Acid-sensing ion channel 5


(Rattus norvegicus)
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/an/an/a 2.80E+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)


Article DOI: 10.1016/j.bmcl.2015.09.012
BindingDB Entry DOI: 10.7270/Q2M04786
More data for this
Ligand-Target Pair
Acid-sensing ion channel 5


(Rattus norvegicus)
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/an/an/a 2.90E+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)


Article DOI: 10.1016/j.bmcl.2015.09.012
BindingDB Entry DOI: 10.7270/Q2M04786
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%