BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 32 hits Enz. Inhib. hit(s) with all data for entry = 50002744   
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))
BDBM50462392
PNG
(CHEMBL4248154)
Show SMILES Oc1nnn(Cc2ccc(OC(F)(F)F)cc2)c1C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H12F6N4O3/c19-17(20,21)11-2-1-3-12(8-11)25-15(29)14-16(30)26-27-28(14)9-10-4-6-13(7-5-10)31-18(22,23)24/h1-8,30H,9H2,(H,25,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 190n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50462395
PNG
(CHEMBL4238437)
Show SMILES Oc1noc2cccc(Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)c12
Show InChI InChI=1S/C15H8F6N2O2/c16-14(17,18)7-4-8(15(19,20)21)6-9(5-7)22-10-2-1-3-11-12(10)13(24)23-25-11/h1-6,22H,(H,23,24)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 260n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50462394
PNG
(CHEMBL4249650)
Show SMILES Oc1noc2cccc(Nc3cccc(c3)S(F)(F)(F)(F)F)c12
Show InChI InChI=1S/C13H9F5N2O2S/c14-23(15,16,17,18)9-4-1-3-8(7-9)19-10-5-2-6-11-12(10)13(21)20-22-11/h1-7,19H,(H,20,21)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 310n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50277998
PNG
(CHEMBL4174786)
Show SMILES COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C18H15F3N4O3/c1-28-14-7-5-11(6-8-14)10-25-15(17(27)23-24-25)16(26)22-13-4-2-3-12(9-13)18(19,20)21/h2-9,27H,10H2,1H3,(H,22,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 310n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50462391
PNG
(CHEMBL4238142)
Show SMILES COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(c2)C(F)(F)F)cc1OC
Show InChI InChI=1S/C19H17F3N4O4/c1-29-14-7-6-11(8-15(14)30-2)10-26-16(18(28)24-25-26)17(27)23-13-5-3-4-12(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 400n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(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)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 440n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
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)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 530n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50462397
PNG
(CHEMBL4245231)
Show SMILES Oc1noc2cccc(Nc3cccc(c3)C(F)(F)F)c12
Show InChI InChI=1S/C14H9F3N2O2/c15-14(16,17)8-3-1-4-9(7-8)18-10-5-2-6-11-12(10)13(20)19-21-11/h1-7,18H,(H,19,20)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 550n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50462393
PNG
(CHEMBL4249427)
Show SMILES Oc1noc2cccc(Nc3cccc(c3)[N+]([O-])=O)c12
Show InChI InChI=1S/C13H9N3O4/c17-13-12-10(5-2-6-11(12)20-15-13)14-8-3-1-4-9(7-8)16(18)19/h1-7,14H,(H,15,17)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.41E+3n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50462396
PNG
(CHEMBL4238730)
Show SMILES Oc1noc2ccc(Nc3cccc(c3)C(F)(F)F)cc12
Show InChI InChI=1S/C14H9F3N2O2/c15-14(16,17)8-2-1-3-9(6-8)18-10-4-5-12-11(7-10)13(20)19-21-12/h1-7,18H,(H,19,20)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.48E+3n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50462394
PNG
(CHEMBL4249650)
Show SMILES Oc1noc2cccc(Nc3cccc(c3)S(F)(F)(F)(F)F)c12
Show InChI InChI=1S/C13H9F5N2O2S/c14-23(15,16,17,18)9-4-1-3-8(7-9)19-10-5-2-6-11-12(10)13(21)20-22-11/h1-7,19H,(H,20,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.29E+3n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50462397
PNG
(CHEMBL4245231)
Show SMILES Oc1noc2cccc(Nc3cccc(c3)C(F)(F)F)c12
Show InChI InChI=1S/C14H9F3N2O2/c15-14(16,17)8-3-1-4-9(7-8)18-10-5-2-6-11-12(10)13(20)19-21-11/h1-7,18H,(H,19,20)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.38E+3n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50462393
PNG
(CHEMBL4249427)
Show SMILES Oc1noc2cccc(Nc3cccc(c3)[N+]([O-])=O)c12
Show InChI InChI=1S/C13H9N3O4/c17-13-12-10(5-2-6-11(12)20-15-13)14-8-3-1-4-9(7-8)16(18)19/h1-7,14H,(H,15,17)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.70E+3n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50462392
PNG
(CHEMBL4248154)
Show SMILES Oc1nnn(Cc2ccc(OC(F)(F)F)cc2)c1C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H12F6N4O3/c19-17(20,21)11-2-1-3-12(8-11)25-15(29)14-16(30)26-27-28(14)9-10-4-6-13(7-5-10)31-18(22,23)24/h1-8,30H,9H2,(H,25,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.49E+4n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50462396
PNG
(CHEMBL4238730)
Show SMILES Oc1noc2ccc(Nc3cccc(c3)C(F)(F)F)cc12
Show InChI InChI=1S/C14H9F3N2O2/c15-14(16,17)8-2-1-3-9(6-8)18-10-4-5-12-11(7-10)13(20)19-21-12/h1-7,18H,(H,19,20)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.70E+4n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50277998
PNG
(CHEMBL4174786)
Show SMILES COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C18H15F3N4O3/c1-28-14-7-5-11(6-8-14)10-25-15(17(27)23-24-25)16(26)22-13-4-2-3-12(9-13)18(19,20)21/h2-9,27H,10H2,1H3,(H,22,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 7.32E+4n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50462394
PNG
(CHEMBL4249650)
Show SMILES Oc1noc2cccc(Nc3cccc(c3)S(F)(F)(F)(F)F)c12
Show InChI InChI=1S/C13H9F5N2O2S/c14-23(15,16,17,18)9-4-1-3-8(7-9)19-10-5-2-6-11-12(10)13(21)20-22-11/h1-7,19H,(H,20,21)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as reduction in PGF2alpha production by ELISA


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50462392
PNG
(CHEMBL4248154)
Show SMILES Oc1nnn(Cc2ccc(OC(F)(F)F)cc2)c1C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H12F6N4O3/c19-17(20,21)11-2-1-3-12(8-11)25-15(29)14-16(30)26-27-28(14)9-10-4-6-13(7-5-10)31-18(22,23)24/h1-8,30H,9H2,(H,25,29)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as reduction in PGF2alpha production by ELISA


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50462397
PNG
(CHEMBL4245231)
Show SMILES Oc1noc2cccc(Nc3cccc(c3)C(F)(F)F)c12
Show InChI InChI=1S/C14H9F3N2O2/c15-14(16,17)8-3-1-4-9(7-8)18-10-5-2-6-11-12(10)13(20)19-21-11/h1-7,18H,(H,19,20)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as reduction in PGF2alpha production by ELISA


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50462395
PNG
(CHEMBL4238437)
Show SMILES Oc1noc2cccc(Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)c12
Show InChI InChI=1S/C15H8F6N2O2/c16-14(17,18)7-4-8(15(19,20)21)6-9(5-7)22-10-2-1-3-11-12(10)13(24)23-25-11/h1-6,22H,(H,23,24)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as reduction in PGF2alpha production by ELISA


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50462393
PNG
(CHEMBL4249427)
Show SMILES Oc1noc2cccc(Nc3cccc(c3)[N+]([O-])=O)c12
Show InChI InChI=1S/C13H9N3O4/c17-13-12-10(5-2-6-11(12)20-15-13)14-8-3-1-4-9(7-8)16(18)19/h1-7,14H,(H,15,17)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as reduction in PGF2alpha production by ELISA


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 2


(Homo sapiens (Human))
BDBM50462397
PNG
(CHEMBL4245231)
Show SMILES Oc1noc2cccc(Nc3cccc(c3)C(F)(F)F)c12
Show InChI InChI=1S/C14H9F3N2O2/c15-14(16,17)8-3-1-4-9(7-8)18-10-5-2-6-11-12(10)13(20)19-21-11/h1-7,18H,(H,19,20)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of human COX2 assessed as reduction in PGF2alpha production by ELISA


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 2


(Homo sapiens (Human))
BDBM50462396
PNG
(CHEMBL4238730)
Show SMILES Oc1noc2ccc(Nc3cccc(c3)C(F)(F)F)cc12
Show InChI InChI=1S/C14H9F3N2O2/c15-14(16,17)8-2-1-3-9(6-8)18-10-4-5-12-11(7-10)13(20)19-21-12/h1-7,18H,(H,19,20)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of human COX2 assessed as reduction in PGF2alpha production by ELISA


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 2


(Homo sapiens (Human))
BDBM50462393
PNG
(CHEMBL4249427)
Show SMILES Oc1noc2cccc(Nc3cccc(c3)[N+]([O-])=O)c12
Show InChI InChI=1S/C13H9N3O4/c17-13-12-10(5-2-6-11(12)20-15-13)14-8-3-1-4-9(7-8)16(18)19/h1-7,14H,(H,15,17)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of human COX2 assessed as reduction in PGF2alpha production by ELISA


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 2


(Homo sapiens (Human))
BDBM50462394
PNG
(CHEMBL4249650)
Show SMILES Oc1noc2cccc(Nc3cccc(c3)S(F)(F)(F)(F)F)c12
Show InChI InChI=1S/C13H9F5N2O2S/c14-23(15,16,17,18)9-4-1-3-8(7-9)19-10-5-2-6-11-12(10)13(21)20-22-11/h1-7,19H,(H,20,21)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of human COX2 assessed as reduction in PGF2alpha production by ELISA


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 2


(Homo sapiens (Human))
BDBM50462392
PNG
(CHEMBL4248154)
Show SMILES Oc1nnn(Cc2ccc(OC(F)(F)F)cc2)c1C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H12F6N4O3/c19-17(20,21)11-2-1-3-12(8-11)25-15(29)14-16(30)26-27-28(14)9-10-4-6-13(7-5-10)31-18(22,23)24/h1-8,30H,9H2,(H,25,29)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of human COX2 assessed as reduction in PGF2alpha production by ELISA


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50462391
PNG
(CHEMBL4238142)
Show SMILES COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(c2)C(F)(F)F)cc1OC
Show InChI InChI=1S/C19H17F3N4O4/c1-29-14-7-6-11(8-15(14)30-2)10-26-16(18(28)24-25-26)17(27)23-13-5-3-4-12(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,27)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as reduction in PGF2alpha production by ELISA


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 2


(Homo sapiens (Human))
BDBM50462391
PNG
(CHEMBL4238142)
Show SMILES COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(c2)C(F)(F)F)cc1OC
Show InChI InChI=1S/C19H17F3N4O4/c1-29-14-7-6-11(8-15(14)30-2)10-26-16(18(28)24-25-26)17(27)23-13-5-3-4-12(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,27)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of human COX2 assessed as reduction in PGF2alpha production by ELISA


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50462396
PNG
(CHEMBL4238730)
Show SMILES Oc1noc2ccc(Nc3cccc(c3)C(F)(F)F)cc12
Show InChI InChI=1S/C14H9F3N2O2/c15-14(16,17)8-2-1-3-9(6-8)18-10-4-5-12-11(7-10)13(20)19-21-12/h1-7,18H,(H,19,20)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as reduction in PGF2alpha production by ELISA


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 2


(Homo sapiens (Human))
BDBM50462395
PNG
(CHEMBL4238437)
Show SMILES Oc1noc2cccc(Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)c12
Show InChI InChI=1S/C15H8F6N2O2/c16-14(17,18)7-4-8(15(19,20)21)6-9(5-7)22-10-2-1-3-11-12(10)13(24)23-25-11/h1-6,22H,(H,23,24)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of human COX2 assessed as reduction in PGF2alpha production by ELISA


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50462391
PNG
(CHEMBL4238142)
Show SMILES COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(c2)C(F)(F)F)cc1OC
Show InChI InChI=1S/C19H17F3N4O4/c1-29-14-7-6-11(8-15(14)30-2)10-26-16(18(28)24-25-26)17(27)23-13-5-3-4-12(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.08E+5n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50462395
PNG
(CHEMBL4238437)
Show SMILES Oc1noc2cccc(Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)c12
Show InChI InChI=1S/C15H8F6N2O2/c16-14(17,18)7-4-8(15(19,20)21)6-9(5-7)22-10-2-1-3-11-12(10)13(24)23-25-11/h1-6,22H,(H,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.19E+5n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair