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PubMed code 23432095

Compile data set for download or QSAR
Found 160 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
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 20n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)-mediated oxidation of N,N,N,Ntetramethyl-1,4-phenylenediamine using arachidonic acid as substrate by colorimetric...


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 50n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by discontinuous radioactive TLC assay


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50427623
PNG
(CHEMBL2323476)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H13ClFNO3/c1-10-14(9-17(22)23)15-8-13(20)6-7-16(15)21(10)18(24)11-2-4-12(19)5-3-11/h2-8H,9H2,1H3,(H,22,23)
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n/an/a 90n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of wild type mouse COX2 by discontinuous radioactive TLC assay


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427622
PNG
(CHEMBL2323508 | US9346803, Table 2, Compound 10: 3...)
Show SMILES CCc1c(CCC(O)=O)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C21H20ClNO4/c1-3-16-17-12-15(27-2)8-9-19(17)23(18(16)10-11-20(24)25)21(26)13-4-6-14(22)7-5-13/h4-9,12H,3,10-11H2,1-2H3,(H,24,25)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427628
PNG
(CHEMBL2323472 | US9346803, Table 2, Compound 8: 2-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(CCl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16(10-19(23)24)17-9-15(26-2)7-8-18(17)22(12)20(25)14-5-3-13(11-21)4-6-14/h3-9H,10-11H2,1-2H3,(H,23,24)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427632
PNG
(CHEMBL2323509)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(C)c2c1
Show InChI InChI=1S/C22H22ClNO4/c1-13-17-11-16(28-4)9-10-18(17)24(19(13)12-22(2,3)21(26)27)20(25)14-5-7-15(23)8-6-14/h5-11H,12H2,1-4H3,(H,26,27)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427620
PNG
(CHEMBL2323507 | US9346803, 2)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(O)=O)c(C)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16-11-15(26-2)7-8-18(16)22(17(12)9-10-19(23)24)20(25)13-3-5-14(21)6-4-13/h3-8,11H,9-10H2,1-2H3,(H,23,24)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427664
PNG
(CHEMBL2323473)
Show SMILES COc1ccc(cc1)C(=O)n1c(C)c(CC(O)=O)c2cc(OC)ccc12
Show InChI InChI=1S/C20H19NO5/c1-12-16(11-19(22)23)17-10-15(26-3)8-9-18(17)21(12)20(24)13-4-6-14(25-2)7-5-13/h4-10H,11H2,1-3H3,(H,22,23)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427629
PNG
(CHEMBL179587 | US9346803, Table 2, Compound 7: 2-[...)
Show SMILES COc1ccc2n(C(=O)c3ccc(C)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C20H19NO4/c1-12-4-6-14(7-5-12)20(24)21-13(2)16(11-19(22)23)17-10-15(25-3)8-9-18(17)21/h4-10H,11H2,1-3H3,(H,22,23)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427624
PNG
(CHEMBL2323522 | US9346803, Table 2, Compound 11: 9...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c3CCC(Cc3c2c1)C(O)=O
Show InChI InChI=1S/C21H18ClNO4/c1-27-15-7-9-19-17(11-15)16-10-13(21(25)26)4-8-18(16)23(19)20(24)12-2-5-14(22)6-3-12/h2-3,5-7,9,11,13H,4,8,10H2,1H3,(H,25,26)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of wild type mouse COX2 by discontinuous radioactive TLC assay


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427621
PNG
(CHEMBL2323490 | US9346803, 1)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)C(F)(F)F)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H14ClF3N2O5S/c1-30-14-6-7-16-15(9-14)12(8-17(26)24-31(28,29)19(21,22)23)10-25(16)18(27)11-2-4-13(20)5-3-11/h2-7,9-10H,8H2,1H3,(H,24,26)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427625
PNG
(CHEMBL178687 | US9346803, Table 2, Compound 6: 3-[...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCC(O)=O)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16(8-10-19(23)24)17-11-15(26-2)7-9-18(17)22(12)20(25)13-3-5-14(21)6-4-13/h3-7,9,11H,8,10H2,1-2H3,(H,23,24)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427623
PNG
(CHEMBL2323476)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H13ClFNO3/c1-10-14(9-17(22)23)15-8-13(20)6-7-16(15)21(10)18(24)11-2-4-12(19)5-3-11/h2-8H,9H2,1H3,(H,22,23)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427627
PNG
(CHEMBL2323474 | US9346803, Table 2, Compound 9: 2-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(cc3)C(F)(F)F)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C20H16F3NO4/c1-11-15(10-18(25)26)16-9-14(28-2)7-8-17(16)24(11)19(27)12-3-5-13(6-4-12)20(21,22)23/h3-9H,10H2,1-2H3,(H,25,26)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427667
PNG
(CHEMBL2323523)
Show SMILES COc1ccc2n(C(=O)c3cccc(c3)C(F)(F)F)c3CCC(Cc3c2c1)C(O)=O
Show InChI InChI=1S/C22H18F3NO4/c1-30-15-6-8-19-17(11-15)16-10-13(21(28)29)5-7-18(16)26(19)20(27)12-3-2-4-14(9-12)22(23,24)25/h2-4,6,8-9,11,13H,5,7,10H2,1H3,(H,28,29)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427631
PNG
(CHEMBL2323510)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CC(C)C(O)=O)c(C)c2c1
Show InChI InChI=1S/C21H20ClNO4/c1-12(21(25)26)10-19-13(2)17-11-16(27-3)8-9-18(17)23(19)20(24)14-4-6-15(22)7-5-14/h4-9,11-12H,10H2,1-3H3,(H,25,26)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427656
PNG
(CHEMBL2323482)
Show SMILES Cc1c(CCC(O)=O)c2cc(F)ccc2n1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H15ClFNO3/c1-11-15(7-9-18(23)24)16-10-14(21)6-8-17(16)22(11)19(25)12-2-4-13(20)5-3-12/h2-6,8,10H,7,9H2,1H3,(H,23,24)
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n/an/a 290n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427619
PNG
(CHEMBL2323511 | US9346803, 3)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(C)(=O)=O)c(C)c2c1
Show InChI InChI=1S/C21H21ClN2O5S/c1-13-17-12-16(29-2)8-9-19(17)24(21(26)14-4-6-15(22)7-5-14)18(13)10-11-20(25)23-30(3,27)28/h4-9,12H,10-11H2,1-3H3,(H,23,25)
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n/an/a 340n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427665
PNG
(CHEMBL2323525)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c3CC(CCc3c2c1)C(O)=O
Show InChI InChI=1S/C21H18ClNO4/c1-27-15-7-9-18-17(11-15)16-8-4-13(21(25)26)10-19(16)23(18)20(24)12-2-5-14(22)6-3-12/h2-3,5-7,9,11,13H,4,8,10H2,1H3,(H,25,26)
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n/an/a 340n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50427623
PNG
(CHEMBL2323476)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H13ClFNO3/c1-10-14(9-17(22)23)15-8-13(20)6-7-16(15)21(10)18(24)11-2-4-12(19)5-3-11/h2-8H,9H2,1H3,(H,22,23)
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n/an/a 490n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by discontinuous radioactive TLC assay


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427649
PNG
(CHEMBL2323488)
Show SMILES OC(=O)Cc1cn(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc12
Show InChI InChI=1S/C17H11ClFNO3/c18-12-3-1-10(2-4-12)17(23)20-9-11(7-16(21)22)14-8-13(19)5-6-15(14)20/h1-6,8-9H,7H2,(H,21,22)
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n/an/a 500n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427662
PNG
(CHEMBL178499)
Show SMILES COc1ccc2n(C(=O)c3ccc(F)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16FNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 710n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427626
PNG
(CHEMBL2323481 | US9346803, Table 2, Compound 5: 2-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NS(=O)(=O)C(F)(F)F)c2c1
Show InChI InChI=1S/C20H16ClF3N2O5S/c1-11-15(10-18(27)25-32(29,30)20(22,23)24)16-9-14(31-2)7-8-17(16)26(11)19(28)12-3-5-13(21)6-4-12/h3-9H,10H2,1-2H3,(H,25,27)
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n/an/a 740n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50427624
PNG
(CHEMBL2323522 | US9346803, Table 2, Compound 11: 9...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c3CCC(Cc3c2c1)C(O)=O
Show InChI InChI=1S/C21H18ClNO4/c1-27-15-7-9-19-17(11-15)16-10-13(21(25)26)4-8-18(16)23(19)20(24)12-2-5-14(22)6-3-12/h2-3,5-7,9,11,13H,4,8,10H2,1H3,(H,25,26)
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n/an/a 750n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)-mediated oxidation of N,N,N,Ntetramethyl-1,4-phenylenediamine using arachidonic acid as substrate by colorimetric...


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50293598
PNG
(2'-des-methyl indomethacin | CHEMBL503179 | US9346...)
Show SMILES COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H14ClNO4/c1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11/h2-7,9-10H,8H2,1H3,(H,21,22)
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n/an/a 960n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50427624
PNG
(CHEMBL2323522 | US9346803, Table 2, Compound 11: 9...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c3CCC(Cc3c2c1)C(O)=O
Show InChI InChI=1S/C21H18ClNO4/c1-27-15-7-9-19-17(11-15)16-10-13(21(25)26)4-8-18(16)23(19)20(24)12-2-5-14(22)6-3-12/h2-3,5-7,9,11,13H,4,8,10H2,1H3,(H,25,26)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by discontinuous radioactive TLC assay


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427651
PNG
(CHEMBL2323486)
Show SMILES COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C19H14F3NO4/c1-27-14-6-7-16-15(9-14)12(8-17(24)25)10-23(16)18(26)11-2-4-13(5-3-11)19(20,21)22/h2-7,9-10H,8H2,1H3,(H,24,25)
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n/an/a 1.08E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427671
PNG
(CHEMBL2323517)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(=O)(=O)c3ccc(cc3)C(F)(F)F)c(C)c2c1
Show InChI InChI=1S/C27H22ClF3N2O5S/c1-16-22-15-20(38-2)9-12-24(22)33(26(35)17-3-7-19(28)8-4-17)23(16)13-14-25(34)32-39(36,37)21-10-5-18(6-11-21)27(29,30)31/h3-12,15H,13-14H2,1-2H3,(H,32,34)
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n/an/a 1.11E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427637
PNG
(CHEMBL2323502)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)c3ccc(cc3)C#N)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H18ClN3O5S/c1-34-20-8-11-23-22(13-20)18(15-29(23)25(31)17-4-6-19(26)7-5-17)12-24(30)28-35(32,33)21-9-2-16(14-27)3-10-21/h2-11,13,15H,12H2,1H3,(H,28,30)
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n/an/a 1.11E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427646
PNG
(CHEMBL2323492)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)c3ccc4ccccc4c3)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H21ClN2O5S/c1-36-23-11-13-26-25(16-23)21(17-31(26)28(33)19-6-9-22(29)10-7-19)15-27(32)30-37(34,35)24-12-8-18-4-2-3-5-20(18)14-24/h2-14,16-17H,15H2,1H3,(H,30,32)
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n/an/a 1.19E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427675
PNG
(CHEMBL2323513)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(=O)(=O)C(F)(F)F)c(C)c2c1
Show InChI InChI=1S/C21H18ClF3N2O5S/c1-12-16-11-15(32-2)7-8-18(16)27(20(29)13-3-5-14(22)6-4-13)17(12)9-10-19(28)26-33(30,31)21(23,24)25/h3-8,11H,9-10H2,1-2H3,(H,26,28)
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n/an/a 1.44E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427635
PNG
(CHEMBL2323504)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)c3cc(ccc3C(F)(F)F)C(F)(F)F)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H17ClF6N2O5S/c1-40-18-7-9-21-19(12-18)15(13-35(21)24(37)14-2-5-17(27)6-3-14)10-23(36)34-41(38,39)22-11-16(25(28,29)30)4-8-20(22)26(31,32)33/h2-9,11-13H,10H2,1H3,(H,34,36)
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n/an/a 1.94E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427622
PNG
(CHEMBL2323508 | US9346803, Table 2, Compound 10: 3...)
Show SMILES CCc1c(CCC(O)=O)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C21H20ClNO4/c1-3-16-17-12-15(27-2)8-9-19(17)23(18(16)10-11-20(24)25)21(26)13-4-6-14(22)7-5-13/h4-9,12H,3,10-11H2,1-2H3,(H,24,25)
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n/an/a 1.95E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427644
PNG
(CHEMBL2323494)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)c3ccc(cc3)C(F)(F)F)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H18ClF3N2O5S/c1-36-19-8-11-22-21(13-19)16(14-31(22)24(33)15-2-6-18(26)7-3-15)12-23(32)30-37(34,35)20-9-4-17(5-10-20)25(27,28)29/h2-11,13-14H,12H2,1H3,(H,30,32)
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n/an/a 2.07E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427641
PNG
(CHEMBL2323497)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)c3ccc(cc3)C(C)=O)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H21ClN2O6S/c1-16(30)17-5-10-22(11-6-17)36(33,34)28-25(31)13-19-15-29(24-12-9-21(35-2)14-23(19)24)26(32)18-3-7-20(27)8-4-18/h3-12,14-15H,13H2,1-2H3,(H,28,31)
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n/an/a 2.09E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50427621
PNG
(CHEMBL2323490 | US9346803, 1)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)C(F)(F)F)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H14ClF3N2O5S/c1-30-14-6-7-16-15(9-14)12(8-17(26)24-31(28,29)19(21,22)23)10-25(16)18(27)11-2-4-13(20)5-3-11/h2-7,9-10H,8H2,1H3,(H,24,26)
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n/an/a 2.19E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)-mediated oxidation of N,N,N,Ntetramethyl-1,4-phenylenediamine using arachidonic acid as substrate by colorimetric...


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427661
PNG
(CHEMBL2323477)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1C(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C19H13F4NO3/c1-10-14(9-17(25)26)15-8-13(20)5-6-16(15)24(10)18(27)11-3-2-4-12(7-11)19(21,22)23/h2-8H,9H2,1H3,(H,25,26)
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n/an/a 2.23E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427657
PNG
(CHEMBL2172787)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NS(C)(=O)=O)c2c1
Show InChI InChI=1S/C20H19ClN2O5S/c1-12-16(11-19(24)22-29(3,26)27)17-10-15(28-2)8-9-18(17)23(12)20(25)13-4-6-14(21)7-5-13/h4-10H,11H2,1-3H3,(H,22,24)
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n/an/a 2.24E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427634
PNG
(CHEMBL2323505)
Show SMILES CCC(=O)Cc1cn(C(O)=O)c2ccc(OC)cc12
Show InChI InChI=1S/C14H15NO4/c1-3-10(16)6-9-8-15(14(17)18)13-5-4-11(19-2)7-12(9)13/h4-5,7-8H,3,6H2,1-2H3,(H,17,18)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427663
PNG
(CHEMBL2323475)
Show SMILES COc1ccc2n(C(=O)c3cccc(c3)C(F)(F)F)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C20H16F3NO4/c1-11-15(10-18(25)26)16-9-14(28-2)6-7-17(16)24(11)19(27)12-4-3-5-13(8-12)20(21,22)23/h3-9H,10H2,1-2H3,(H,25,26)
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n/an/a 2.44E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427670
PNG
(CHEMBL2323518)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c(C)c2c1
Show InChI InChI=1S/C27H22ClF3N2O6S/c1-16-22-15-20(38-2)9-12-24(22)33(26(35)17-3-5-18(28)6-4-17)23(16)13-14-25(34)32-40(36,37)21-10-7-19(8-11-21)39-27(29,30)31/h3-12,15H,13-14H2,1-2H3,(H,32,34)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427676
PNG
(CHEMBL2323501)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C30H23ClN2O6S/c1-38-25-13-16-28-27(18-25)21(19-33(28)30(35)20-7-9-22(31)10-8-20)17-29(34)32-40(36,37)26-14-11-24(12-15-26)39-23-5-3-2-4-6-23/h2-16,18-19H,17H2,1H3,(H,32,34)
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n/an/a 2.52E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427673
PNG
(CHEMBL2323515)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(=O)(=O)c3ccc4ccccc4c3)c(C)c2c1
Show InChI InChI=1S/C30H25ClN2O5S/c1-19-26-18-24(38-2)12-14-28(26)33(30(35)21-7-10-23(31)11-8-21)27(19)15-16-29(34)32-39(36,37)25-13-9-20-5-3-4-6-22(20)17-25/h3-14,17-18H,15-16H2,1-2H3,(H,32,34)
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n/an/a 2.54E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427669
PNG
(CHEMBL2323520)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(=O)(=O)c3ccc(cc3)C(C)=O)c(C)c2c1
Show InChI InChI=1S/C28H25ClN2O6S/c1-17-24-16-22(37-3)10-13-26(24)31(28(34)20-4-8-21(29)9-5-20)25(17)14-15-27(33)30-38(35,36)23-11-6-19(7-12-23)18(2)32/h4-13,16H,14-15H2,1-3H3,(H,30,33)
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n/an/a 2.65E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427643
PNG
(CHEMBL2323495)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H18ClF3N2O6S/c1-36-19-8-11-22-21(13-19)16(14-31(22)24(33)15-2-4-17(26)5-3-15)12-23(32)30-38(34,35)20-9-6-18(7-10-20)37-25(27,28)29/h2-11,13-14H,12H2,1H3,(H,30,32)
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n/an/a 2.65E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427674
PNG
(CHEMBL2323514)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(=O)(=O)c3ccc(C)cc3)c(C)c2c1
Show InChI InChI=1S/C27H25ClN2O5S/c1-17-4-11-22(12-5-17)36(33,34)29-26(31)15-14-24-18(2)23-16-21(35-3)10-13-25(23)30(24)27(32)19-6-8-20(28)9-7-19/h4-13,16H,14-15H2,1-3H3,(H,29,31)
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n/an/a 3.11E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427624
PNG
(CHEMBL2323522 | US9346803, Table 2, Compound 11: 9...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c3CCC(Cc3c2c1)C(O)=O
Show InChI InChI=1S/C21H18ClNO4/c1-27-15-7-9-19-17(11-15)16-10-13(21(25)26)4-8-18(16)23(19)20(24)12-2-5-14(22)6-3-12/h2-3,5-7,9,11,13H,4,8,10H2,1H3,(H,25,26)
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n/an/a 3.15E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427672
PNG
(CHEMBL2323516)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(=O)(=O)c3ccccc3C)c(C)c2c1
Show InChI InChI=1S/C27H25ClN2O5S/c1-17-6-4-5-7-25(17)36(33,34)29-26(31)15-14-23-18(2)22-16-21(35-3)12-13-24(22)30(23)27(32)19-8-10-20(28)11-9-19/h4-13,16H,14-15H2,1-3H3,(H,29,31)
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n/an/a 3.25E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50293598
PNG
(2'-des-methyl indomethacin | CHEMBL503179 | US9346...)
Show SMILES COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H14ClNO4/c1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11/h2-7,9-10H,8H2,1H3,(H,21,22)
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n/an/a 3.27E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of wild type mouse COX2 by discontinuous radioactive TLC assay


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427620
PNG
(CHEMBL2323507 | US9346803, 2)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(O)=O)c(C)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16-11-15(26-2)7-8-18(16)22(17(12)9-10-19(23)24)20(25)13-3-5-14(21)6-4-13/h3-8,11H,9-10H2,1-2H3,(H,23,24)
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n/an/a 3.51E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427654
PNG
(CHEMBL2323483)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)cc2c1
Show InChI InChI=1S/C17H14ClNO2/c1-11-9-13-10-15(21-2)7-8-16(13)19(11)17(20)12-3-5-14(18)6-4-12/h3-10H,1-2H3
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n/an/a 3.56E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427642
PNG
(CHEMBL2323496)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)c3ccc(Cl)s3)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H16Cl2N2O5S2/c1-31-16-6-7-18-17(11-16)14(12-26(18)22(28)13-2-4-15(23)5-3-13)10-20(27)25-33(29,30)21-9-8-19(24)32-21/h2-9,11-12H,10H2,1H3,(H,25,27)
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n/an/a 3.73E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427636
PNG
(CHEMBL2323503)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)c3ccc(Br)cc3)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H18BrClN2O5S/c1-33-19-8-11-22-21(13-19)16(14-28(22)24(30)15-2-6-18(26)7-3-15)12-23(29)27-34(31,32)20-9-4-17(25)5-10-20/h2-11,13-14H,12H2,1H3,(H,27,29)
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n/an/a 3.97E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427668
PNG
(CHEMBL2323521)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(=O)(=O)c3ccc(cc3)C(C)C)c(C)c2c1
Show InChI InChI=1S/C29H29ClN2O5S/c1-18(2)20-7-12-24(13-8-20)38(35,36)31-28(33)16-15-26-19(3)25-17-23(37-4)11-14-27(25)32(26)29(34)21-5-9-22(30)10-6-21/h5-14,17-18H,15-16H2,1-4H3,(H,31,33)
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n/an/a 4.69E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427652
PNG
(CHEMBL2323485)
Show SMILES COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C18H14FNO4/c1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11/h2-7,9-10H,8H2,1H3,(H,21,22)
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n/an/a 4.96E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427666
PNG
(CHEMBL2323524)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c3CCC(Cc3c2c1)C(=O)NS(C)(=O)=O
Show InChI InChI=1S/C22H21ClN2O5S/c1-30-16-8-10-20-18(12-16)17-11-14(21(26)24-31(2,28)29)5-9-19(17)25(20)22(27)13-3-6-15(23)7-4-13/h3-4,6-8,10,12,14H,5,9,11H2,1-2H3,(H,24,26)
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n/an/a 5.07E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427650
PNG
(CHEMBL2323487)
Show SMILES COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C19H14F3NO4/c1-27-14-5-6-16-15(9-14)12(8-17(24)25)10-23(16)18(26)11-3-2-4-13(7-11)19(20,21)22/h2-7,9-10H,8H2,1H3,(H,24,25)
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n/an/a 5.21E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427630
PNG
(CHEMBL2323512)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CC(C)C(=O)NS(C)(=O)=O)c(C)c2c1
Show InChI InChI=1S/C22H23ClN2O5S/c1-13(21(26)24-31(4,28)29)11-20-14(2)18-12-17(30-3)9-10-19(18)25(20)22(27)15-5-7-16(23)8-6-15/h5-10,12-13H,11H2,1-4H3,(H,24,26)
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n/an/a 5.53E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM22952
PNG
(CHEMBL73572 | Indomethacin derivative, 5 | methyl ...)
Show SMILES COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C20H18ClNO4/c1-12-16(11-19(23)26-3)17-10-15(25-2)8-9-18(17)22(12)20(24)13-4-6-14(21)7-5-13/h4-10H,11H2,1-3H3
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n/an/a 5.67E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427639
PNG
(CHEMBL2323499)
Show SMILES COc1ccc(cc1)S(=O)(=O)NC(=O)Cc1cn(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C25H21ClN2O6S/c1-33-19-7-10-21(11-8-19)35(31,32)27-24(29)13-17-15-28(23-12-9-20(34-2)14-22(17)23)25(30)16-3-5-18(26)6-4-16/h3-12,14-15H,13H2,1-2H3,(H,27,29)
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n/an/a 5.80E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427623
PNG
(CHEMBL2323476)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H13ClFNO3/c1-10-14(9-17(22)23)15-8-13(20)6-7-16(15)21(10)18(24)11-2-4-12(19)5-3-11/h2-8H,9H2,1H3,(H,22,23)
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n/an/a 6.19E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427640
PNG
(CHEMBL2323498)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)c3ccc(cc3)C(C)C)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C27H25ClN2O5S/c1-17(2)18-6-11-23(12-7-18)36(33,34)29-26(31)14-20-16-30(25-13-10-22(35-3)15-24(20)25)27(32)19-4-8-21(28)9-5-19/h4-13,15-17H,14H2,1-3H3,(H,29,31)
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n/an/a 6.34E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50427622
PNG
(CHEMBL2323508 | US9346803, Table 2, Compound 10: 3...)
Show SMILES CCc1c(CCC(O)=O)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C21H20ClNO4/c1-3-16-17-12-15(27-2)8-9-19(17)23(18(16)10-11-20(24)25)21(26)13-4-6-14(22)7-5-13/h4-9,12H,3,10-11H2,1-2H3,(H,24,25)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of wild type mouse COX2 by discontinuous radioactive TLC assay


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427660
PNG
(CHEMBL2323478)
Show SMILES COC(=O)Cc1c(C)n(C(=O)c2ccc(C)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C21H21NO4/c1-13-5-7-15(8-6-13)21(24)22-14(2)17(12-20(23)26-4)18-11-16(25-3)9-10-19(18)22/h5-11H,12H2,1-4H3
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n/an/a 7.54E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427658
PNG
(CHEMBL2323480)
Show SMILES COC(=O)Cc1c(C)n(C(=O)c2ccc(OC)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C21H21NO5/c1-13-17(12-20(23)27-4)18-11-16(26-3)9-10-19(18)22(13)21(24)14-5-7-15(25-2)8-6-14/h5-11H,12H2,1-4H3
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n/an/a 7.59E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427661
PNG
(CHEMBL2323477)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1C(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C19H13F4NO3/c1-10-14(9-17(25)26)15-8-13(20)5-6-16(15)24(10)18(27)11-3-2-4-12(7-11)19(21,22)23/h2-8H,9H2,1H3,(H,25,26)
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n/an/a 7.84E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427638
PNG
(CHEMBL2323500)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)c3ccc(F)cc3)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H18ClFN2O5S/c1-33-19-8-11-22-21(13-19)16(14-28(22)24(30)15-2-4-17(25)5-3-15)12-23(29)27-34(31,32)20-9-6-18(26)7-10-20/h2-11,13-14H,12H2,1H3,(H,27,29)
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n/an/a 7.86E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427640
PNG
(CHEMBL2323498)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)c3ccc(cc3)C(C)C)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C27H25ClN2O5S/c1-17(2)18-6-11-23(12-7-18)36(33,34)29-26(31)14-20-16-30(25-13-10-22(35-3)15-24(20)25)27(32)19-4-8-21(28)9-5-19/h4-13,15-17H,14H2,1-3H3,(H,29,31)
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n/an/a 7.90E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427645
PNG
(CHEMBL2323493)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)c3ccccc3C)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H21ClN2O5S/c1-16-5-3-4-6-23(16)34(31,32)27-24(29)13-18-15-28(22-12-11-20(33-2)14-21(18)22)25(30)17-7-9-19(26)10-8-17/h3-12,14-15H,13H2,1-2H3,(H,27,29)
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n/an/a 8.82E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427632
PNG
(CHEMBL2323509)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(C)c2c1
Show InChI InChI=1S/C22H22ClNO4/c1-13-17-11-16(28-4)9-10-18(17)24(19(13)12-22(2,3)21(26)27)20(25)14-5-7-15(23)8-6-14/h5-11H,12H2,1-4H3,(H,26,27)
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n/an/a 9.82E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427653
PNG
(CHEMBL2323484)
Show SMILES COC(=O)Cc1cn(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C19H16ClNO4/c1-24-15-7-8-17-16(10-15)13(9-18(22)25-2)11-21(17)19(23)12-3-5-14(20)6-4-12/h3-8,10-11H,9H2,1-2H3
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n/an/a 1.13E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427648
PNG
(CHEMBL2323489)
Show SMILES COc1ccc2n(cc(CC(=O)NS(C)(=O)=O)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H17ClN2O5S/c1-27-15-7-8-17-16(10-15)13(9-18(23)21-28(2,25)26)11-22(17)19(24)12-3-5-14(20)6-4-12/h3-8,10-11H,9H2,1-2H3,(H,21,23)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427674
PNG
(CHEMBL2323514)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(=O)(=O)c3ccc(C)cc3)c(C)c2c1
Show InChI InChI=1S/C27H25ClN2O5S/c1-17-4-11-22(12-5-17)36(33,34)29-26(31)15-14-24-18(2)23-16-21(35-3)10-13-25(23)30(24)27(32)19-6-8-20(28)9-7-19/h4-13,16H,14-15H2,1-3H3,(H,29,31)
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n/an/a 1.23E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427631
PNG
(CHEMBL2323510)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CC(C)C(O)=O)c(C)c2c1
Show InChI InChI=1S/C21H20ClNO4/c1-12(21(25)26)10-19-13(2)17-11-16(27-3)8-9-18(17)23(19)20(24)14-4-6-15(22)7-5-14/h4-9,11-12H,10H2,1-3H3,(H,25,26)
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n/an/a 1.23E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427647
PNG
(CHEMBL2323491)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)c3ccc(C)cc3)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H21ClN2O5S/c1-16-3-10-21(11-4-16)34(31,32)27-24(29)13-18-15-28(23-12-9-20(33-2)14-22(18)23)25(30)17-5-7-19(26)8-6-17/h3-12,14-15H,13H2,1-2H3,(H,27,29)
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n/an/a 1.24E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427619
PNG
(CHEMBL2323511 | US9346803, 3)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(C)(=O)=O)c(C)c2c1
Show InChI InChI=1S/C21H21ClN2O5S/c1-13-17-12-16(29-2)8-9-19(17)24(21(26)14-4-6-15(22)7-5-14)18(13)10-11-20(25)23-30(3,27)28/h4-9,12H,10-11H2,1-3H3,(H,23,25)
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n/an/a 1.26E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427656
PNG
(CHEMBL2323482)
Show SMILES Cc1c(CCC(O)=O)c2cc(F)ccc2n1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H15ClFNO3/c1-11-15(7-9-18(23)24)16-10-14(21)6-8-17(16)22(11)19(25)12-2-4-13(20)5-3-12/h2-6,8,10H,7,9H2,1H3,(H,23,24)
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n/an/a 1.36E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427620
PNG
(CHEMBL2323507 | US9346803, 2)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(O)=O)c(C)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16-11-15(26-2)7-8-18(16)22(17(12)9-10-19(23)24)20(25)13-3-5-14(21)6-4-13/h3-8,11H,9-10H2,1-2H3,(H,23,24)
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n/an/a 1.45E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427642
PNG
(CHEMBL2323496)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)c3ccc(Cl)s3)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H16Cl2N2O5S2/c1-31-16-6-7-18-17(11-16)14(12-26(18)22(28)13-2-4-15(23)5-3-13)10-20(27)25-33(29,30)21-9-8-19(24)32-21/h2-9,11-12H,10H2,1H3,(H,25,27)
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n/an/a 1.51E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427645
PNG
(CHEMBL2323493)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)c3ccccc3C)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H21ClN2O5S/c1-16-5-3-4-6-23(16)34(31,32)27-24(29)13-18-15-28(22-12-11-20(33-2)14-21(18)22)25(30)17-7-9-19(26)10-8-17/h3-12,14-15H,13H2,1-2H3,(H,27,29)
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n/an/a 1.53E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50293598
PNG
(2'-des-methyl indomethacin | CHEMBL503179 | US9346...)
Show SMILES COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H14ClNO4/c1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11/h2-7,9-10H,8H2,1H3,(H,21,22)
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n/an/a 1.53E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by discontinuous radioactive TLC assay


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427659
PNG
(CHEMBL2323479)
Show SMILES COC(=O)Cc1c(C)n(C(=O)c2ccc(cc2)C(F)(F)F)c2ccc(OC)cc12
Show InChI InChI=1S/C21H18F3NO4/c1-12-16(11-19(26)29-3)17-10-15(28-2)8-9-18(17)25(12)20(27)13-4-6-14(7-5-13)21(22,23)24/h4-10H,11H2,1-3H3
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n/an/a 1.57E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427648
PNG
(CHEMBL2323489)
Show SMILES COc1ccc2n(cc(CC(=O)NS(C)(=O)=O)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H17ClN2O5S/c1-27-15-7-8-17-16(10-15)13(9-18(23)21-28(2,25)26)11-22(17)19(24)12-3-5-14(20)6-4-12/h3-8,10-11H,9H2,1-2H3,(H,21,23)
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n/an/a 1.67E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427646
PNG
(CHEMBL2323492)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)c3ccc4ccccc4c3)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H21ClN2O5S/c1-36-23-11-13-26-25(16-23)21(17-31(26)28(33)19-6-9-22(29)10-7-19)15-27(32)30-37(34,35)24-12-8-18-4-2-3-5-20(18)14-24/h2-14,16-17H,15H2,1H3,(H,30,32)
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n/an/a 1.68E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427641
PNG
(CHEMBL2323497)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)c3ccc(cc3)C(C)=O)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H21ClN2O6S/c1-16(30)17-5-10-22(11-6-17)36(33,34)28-25(31)13-19-15-29(24-12-9-21(35-2)14-23(19)24)26(32)18-3-7-20(27)8-4-18/h3-12,14-15H,13H2,1-2H3,(H,28,31)
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n/an/a 1.73E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50427620
PNG
(CHEMBL2323507 | US9346803, 2)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(O)=O)c(C)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16-11-15(26-2)7-8-18(16)22(17(12)9-10-19(23)24)20(25)13-3-5-14(21)6-4-13/h3-8,11H,9-10H2,1-2H3,(H,23,24)
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n/an/a 1.77E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427635
PNG
(CHEMBL2323504)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)c3cc(ccc3C(F)(F)F)C(F)(F)F)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H17ClF6N2O5S/c1-40-18-7-9-21-19(12-18)15(13-35(21)24(37)14-2-5-17(27)6-3-14)10-23(36)34-41(38,39)22-11-16(25(28,29)30)4-8-20(22)26(31,32)33/h2-9,11-13H,10H2,1H3,(H,34,36)
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n/an/a 1.93E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427663
PNG
(CHEMBL2323475)
Show SMILES COc1ccc2n(C(=O)c3cccc(c3)C(F)(F)F)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C20H16F3NO4/c1-11-15(10-18(25)26)16-9-14(28-2)6-7-17(16)24(11)19(27)12-4-3-5-13(8-12)20(21,22)23/h3-9H,10H2,1-2H3,(H,25,26)
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n/an/a 1.95E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427672
PNG
(CHEMBL2323516)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(=O)(=O)c3ccccc3C)c(C)c2c1
Show InChI InChI=1S/C27H25ClN2O5S/c1-17-6-4-5-7-25(17)36(33,34)29-26(31)15-14-23-18(2)22-16-21(35-3)12-13-24(22)30(23)27(32)19-8-10-20(28)11-9-19/h4-13,16H,14-15H2,1-3H3,(H,29,31)
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n/an/a 2.11E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427633
PNG
(CHEMBL2323506)
Show SMILES CCC(=O)Cc1cn(C(=O)OC)c2ccc(OC)cc12
Show InChI InChI=1S/C15H17NO4/c1-4-11(17)7-10-9-16(15(18)20-3)14-6-5-12(19-2)8-13(10)14/h5-6,8-9H,4,7H2,1-3H3
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n/an/a 2.28E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427649
PNG
(CHEMBL2323488)
Show SMILES OC(=O)Cc1cn(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc12
Show InChI InChI=1S/C17H11ClFNO3/c18-12-3-1-10(2-4-12)17(23)20-9-11(7-16(21)22)14-8-13(19)5-6-15(14)20/h1-6,8-9H,7H2,(H,21,22)
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n/an/a 2.33E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427654
PNG
(CHEMBL2323483)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)cc2c1
Show InChI InChI=1S/C17H14ClNO2/c1-11-9-13-10-15(21-2)7-8-16(13)19(11)17(20)12-3-5-14(18)6-4-12/h3-10H,1-2H3
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n/an/a 2.40E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427669
PNG
(CHEMBL2323520)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(=O)(=O)c3ccc(cc3)C(C)=O)c(C)c2c1
Show InChI InChI=1S/C28H25ClN2O6S/c1-17-24-16-22(37-3)10-13-26(24)31(28(34)20-4-8-21(29)9-5-20)25(17)14-15-27(33)30-38(35,36)23-11-6-19(7-12-23)18(2)32/h4-13,16H,14-15H2,1-3H3,(H,30,33)
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n/an/a 2.74E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50427622
PNG
(CHEMBL2323508 | US9346803, Table 2, Compound 10: 3...)
Show SMILES CCc1c(CCC(O)=O)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C21H20ClNO4/c1-3-16-17-12-15(27-2)8-9-19(17)23(18(16)10-11-20(24)25)21(26)13-4-6-14(22)7-5-13/h4-9,12H,3,10-11H2,1-2H3,(H,24,25)
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n/an/a 3.07E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427637
PNG
(CHEMBL2323502)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)c3ccc(cc3)C#N)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H18ClN3O5S/c1-34-20-8-11-23-22(13-20)18(15-29(23)25(31)17-4-6-19(26)7-5-17)12-24(30)28-35(32,33)21-9-2-16(14-27)3-10-21/h2-11,13,15H,12H2,1H3,(H,28,30)
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n/an/a 3.30E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427671
PNG
(CHEMBL2323517)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(=O)(=O)c3ccc(cc3)C(F)(F)F)c(C)c2c1
Show InChI InChI=1S/C27H22ClF3N2O5S/c1-16-22-15-20(38-2)9-12-24(22)33(26(35)17-3-7-19(28)8-4-17)23(16)13-14-25(34)32-39(36,37)21-10-5-18(6-11-21)27(29,30)31/h3-12,15H,13-14H2,1-2H3,(H,32,34)
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n/an/a 3.37E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427627
PNG
(CHEMBL2323474 | US9346803, Table 2, Compound 9: 2-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(cc3)C(F)(F)F)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C20H16F3NO4/c1-11-15(10-18(25)26)16-9-14(28-2)7-8-17(16)24(11)19(27)12-3-5-13(6-4-12)20(21,22)23/h3-9H,10H2,1-2H3,(H,25,26)
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n/an/a 3.57E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 3.65E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427644
PNG
(CHEMBL2323494)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)c3ccc(cc3)C(F)(F)F)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H18ClF3N2O5S/c1-36-19-8-11-22-21(13-19)16(14-31(22)24(33)15-2-6-18(26)7-3-15)12-23(32)30-37(34,35)20-9-4-17(5-10-20)25(27,28)29/h2-11,13-14H,12H2,1H3,(H,30,32)
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n/an/a 3.82E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427639
PNG
(CHEMBL2323499)
Show SMILES COc1ccc(cc1)S(=O)(=O)NC(=O)Cc1cn(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C25H21ClN2O6S/c1-33-19-7-10-21(11-8-19)35(31,32)27-24(29)13-17-15-28(23-12-9-20(34-2)14-22(17)23)25(30)16-3-5-18(26)6-4-16/h3-12,14-15H,13H2,1-2H3,(H,27,29)
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n/an/a 3.99E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427636
PNG
(CHEMBL2323503)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)c3ccc(Br)cc3)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H18BrClN2O5S/c1-33-19-8-11-22-21(13-19)16(14-28(22)24(30)15-2-6-18(26)7-3-15)12-23(29)27-34(31,32)20-9-4-17(25)5-10-20/h2-11,13-14H,12H2,1H3,(H,27,29)
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n/an/a 3.99E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427638
PNG
(CHEMBL2323500)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)c3ccc(F)cc3)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H18ClFN2O5S/c1-33-19-8-11-22-21(13-19)16(14-28(22)24(30)15-2-4-17(25)5-3-15)12-23(29)27-34(31,32)20-9-6-18(26)7-10-20/h2-11,13-14H,12H2,1H3,(H,27,29)
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n/an/a 3.99E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427670
PNG
(CHEMBL2323518)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c(C)c2c1
Show InChI InChI=1S/C27H22ClF3N2O6S/c1-16-22-15-20(38-2)9-12-24(22)33(26(35)17-3-5-18(28)6-4-17)23(16)13-14-25(34)32-40(36,37)21-10-7-19(8-11-21)39-27(29,30)31/h3-12,15H,13-14H2,1-2H3,(H,32,34)
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n/an/a 4.04E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427628
PNG
(CHEMBL2323472 | US9346803, Table 2, Compound 8: 2-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(CCl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16(10-19(23)24)17-9-15(26-2)7-8-18(17)22(12)20(25)14-5-3-13(11-21)4-6-14/h3-9H,10-11H2,1-2H3,(H,23,24)
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n/an/a 4.07E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427647
PNG
(CHEMBL2323491)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)c3ccc(C)cc3)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H21ClN2O5S/c1-16-3-10-21(11-4-16)34(31,32)27-24(29)13-18-15-28(23-12-9-20(33-2)14-22(18)23)25(30)17-5-7-19(26)8-6-17/h3-12,14-15H,13H2,1-2H3,(H,27,29)
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n/an/a 4.27E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427660
PNG
(CHEMBL2323478)
Show SMILES COC(=O)Cc1c(C)n(C(=O)c2ccc(C)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C21H21NO4/c1-13-5-7-15(8-6-13)21(24)22-14(2)17(12-20(23)26-4)18-11-16(25-3)9-10-19(18)22/h5-11H,12H2,1-4H3
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n/an/a 4.36E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427664
PNG
(CHEMBL2323473)
Show SMILES COc1ccc(cc1)C(=O)n1c(C)c(CC(O)=O)c2cc(OC)ccc12
Show InChI InChI=1S/C20H19NO5/c1-12-16(11-19(22)23)17-10-15(26-3)8-9-18(17)21(12)20(24)13-4-6-14(25-2)7-5-13/h4-10H,11H2,1-3H3,(H,22,23)
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n/an/a 4.51E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427665
PNG
(CHEMBL2323525)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c3CC(CCc3c2c1)C(O)=O
Show InChI InChI=1S/C21H18ClNO4/c1-27-15-7-9-18-17(11-15)16-8-4-13(21(25)26)10-19(16)23(18)20(24)12-2-5-14(22)6-3-12/h2-3,5-7,9,11,13H,4,8,10H2,1H3,(H,25,26)
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n/an/a 4.82E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50293598
PNG
(2'-des-methyl indomethacin | CHEMBL503179 | US9346...)
Show SMILES COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H14ClNO4/c1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11/h2-7,9-10H,8H2,1H3,(H,21,22)
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n/an/a 4.87E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50427625
PNG
(CHEMBL178687 | US9346803, Table 2, Compound 6: 3-[...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCC(O)=O)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16(8-10-19(23)24)17-11-15(26-2)7-9-18(17)22(12)20(25)13-3-5-14(21)6-4-13/h3-7,9,11H,8,10H2,1-2H3,(H,23,24)
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n/an/a 4.88E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)-mediated oxidation of N,N,N,Ntetramethyl-1,4-phenylenediamine using arachidonic acid as substrate by colorimetric...


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427622
PNG
(CHEMBL2323508 | US9346803, Table 2, Compound 10: 3...)
Show SMILES CCc1c(CCC(O)=O)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C21H20ClNO4/c1-3-16-17-12-15(27-2)8-9-19(17)23(18(16)10-11-20(24)25)21(26)13-4-6-14(22)7-5-13/h4-9,12H,3,10-11H2,1-2H3,(H,24,25)
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n/an/a 4.96E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427628
PNG
(CHEMBL2323472 | US9346803, Table 2, Compound 8: 2-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(CCl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16(10-19(23)24)17-9-15(26-2)7-8-18(17)22(12)20(25)14-5-3-13(11-21)4-6-14/h3-9H,10-11H2,1-2H3,(H,23,24)
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n/an/a 4.98E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427621
PNG
(CHEMBL2323490 | US9346803, 1)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)C(F)(F)F)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H14ClF3N2O5S/c1-30-14-6-7-16-15(9-14)12(8-17(26)24-31(28,29)19(21,22)23)10-25(16)18(27)11-2-4-13(20)5-3-11/h2-7,9-10H,8H2,1H3,(H,24,26)
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n/an/a 5.01E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427624
PNG
(CHEMBL2323522 | US9346803, Table 2, Compound 11: 9...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c3CCC(Cc3c2c1)C(O)=O
Show InChI InChI=1S/C21H18ClNO4/c1-27-15-7-9-19-17(11-15)16-10-13(21(25)26)4-8-18(16)23(19)20(24)12-2-5-14(22)6-3-12/h2-3,5-7,9,11,13H,4,8,10H2,1H3,(H,25,26)
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n/an/a 5.37E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427629
PNG
(CHEMBL179587 | US9346803, Table 2, Compound 7: 2-[...)
Show SMILES COc1ccc2n(C(=O)c3ccc(C)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C20H19NO4/c1-12-4-6-14(7-5-12)20(24)21-13(2)16(11-19(22)23)17-10-15(25-3)8-9-18(17)21/h4-10H,11H2,1-3H3,(H,22,23)
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n/an/a 5.45E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427668
PNG
(CHEMBL2323521)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(=O)(=O)c3ccc(cc3)C(C)C)c(C)c2c1
Show InChI InChI=1S/C29H29ClN2O5S/c1-18(2)20-7-12-24(13-8-20)38(35,36)31-28(33)16-15-26-19(3)25-17-23(37-4)11-14-27(25)32(26)29(34)21-5-9-22(30)10-6-21/h5-14,17-18H,15-16H2,1-4H3,(H,31,33)
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n/an/a 5.53E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427625
PNG
(CHEMBL178687 | US9346803, Table 2, Compound 6: 3-[...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCC(O)=O)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16(8-10-19(23)24)17-11-15(26-2)7-9-18(17)22(12)20(25)13-3-5-14(21)6-4-13/h3-7,9,11H,8,10H2,1-2H3,(H,23,24)
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n/an/a 5.65E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427643
PNG
(CHEMBL2323495)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H18ClF3N2O6S/c1-36-19-8-11-22-21(13-19)16(14-31(22)24(33)15-2-4-17(26)5-3-15)12-23(32)30-38(34,35)20-9-6-18(7-10-20)37-25(27,28)29/h2-11,13-14H,12H2,1H3,(H,30,32)
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n/an/a 5.94E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427662
PNG
(CHEMBL178499)
Show SMILES COc1ccc2n(C(=O)c3ccc(F)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16FNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 6.10E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427657
PNG
(CHEMBL2172787)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NS(C)(=O)=O)c2c1
Show InChI InChI=1S/C20H19ClN2O5S/c1-12-16(11-19(24)22-29(3,26)27)17-10-15(28-2)8-9-18(17)23(12)20(25)13-4-6-14(21)7-5-13/h4-10H,11H2,1-3H3,(H,22,24)
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n/an/a 6.54E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427673
PNG
(CHEMBL2323515)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(=O)(=O)c3ccc4ccccc4c3)c(C)c2c1
Show InChI InChI=1S/C30H25ClN2O5S/c1-19-26-18-24(38-2)12-14-28(26)33(30(35)21-7-10-23(31)11-8-21)27(19)15-16-29(34)32-39(36,37)25-13-9-20-5-3-4-6-22(20)17-25/h3-14,17-18H,15-16H2,1-2H3,(H,32,34)
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n/an/a 7.23E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50427624
PNG
(CHEMBL2323522 | US9346803, Table 2, Compound 11: 9...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c3CCC(Cc3c2c1)C(O)=O
Show InChI InChI=1S/C21H18ClNO4/c1-27-15-7-9-19-17(11-15)16-10-13(21(25)26)4-8-18(16)23(19)20(24)12-2-5-14(22)6-3-12/h2-3,5-7,9,11,13H,4,8,10H2,1H3,(H,25,26)
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n/an/a 7.63E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427626
PNG
(CHEMBL2323481 | US9346803, Table 2, Compound 5: 2-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NS(=O)(=O)C(F)(F)F)c2c1
Show InChI InChI=1S/C20H16ClF3N2O5S/c1-11-15(10-18(27)25-32(29,30)20(22,23)24)16-9-14(31-2)7-8-17(16)26(11)19(28)12-3-5-13(21)6-4-12/h3-9H,10H2,1-2H3,(H,25,27)
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n/an/a 8.10E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427619
PNG
(CHEMBL2323511 | US9346803, 3)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(C)(=O)=O)c(C)c2c1
Show InChI InChI=1S/C21H21ClN2O5S/c1-13-17-12-16(29-2)8-9-19(17)24(21(26)14-4-6-15(22)7-5-14)18(13)10-11-20(25)23-30(3,27)28/h4-9,12H,10-11H2,1-3H3,(H,23,25)
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n/an/a 9.30E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50293598
PNG
(2'-des-methyl indomethacin | CHEMBL503179 | US9346...)
Show SMILES COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H14ClNO4/c1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11/h2-7,9-10H,8H2,1H3,(H,21,22)
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n/an/a 1.00E+5n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427655
PNG
(DESCHLOROBENZOYL INDOMETHACIN)
Show SMILES COc1ccc2[nH]c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C12H13NO3/c1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h3-5,13H,6H2,1-2H3,(H,14,15)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427621
PNG
(CHEMBL2323490 | US9346803, 1)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)C(F)(F)F)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H14ClF3N2O5S/c1-30-14-6-7-16-15(9-14)12(8-17(26)24-31(28,29)19(21,22)23)10-25(16)18(27)11-2-4-13(20)5-3-11/h2-7,9-10H,8H2,1H3,(H,24,26)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50293598
PNG
(2'-des-methyl indomethacin | CHEMBL503179 | US9346...)
Show SMILES COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H14ClNO4/c1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11/h2-7,9-10H,8H2,1H3,(H,21,22)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50427627
PNG
(CHEMBL2323474 | US9346803, Table 2, Compound 9: 2-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(cc3)C(F)(F)F)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C20H16F3NO4/c1-11-15(10-18(25)26)16-9-14(28-2)7-8-17(16)24(11)19(27)12-3-5-13(6-4-12)20(21,22)23/h3-9H,10H2,1-2H3,(H,25,26)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427650
PNG
(CHEMBL2323487)
Show SMILES COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C19H14F3NO4/c1-27-14-5-6-16-15(9-14)12(8-17(24)25)10-23(16)18(26)11-3-2-4-13(7-11)19(20,21)22/h2-7,9-10H,8H2,1H3,(H,24,25)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427653
PNG
(CHEMBL2323484)
Show SMILES COC(=O)Cc1cn(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C19H16ClNO4/c1-24-15-7-8-17-16(10-15)13(9-18(22)25-2)11-21(17)19(23)12-3-5-14(20)6-4-12/h3-8,10-11H,9H2,1-2H3
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM22952
PNG
(CHEMBL73572 | Indomethacin derivative, 5 | methyl ...)
Show SMILES COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C20H18ClNO4/c1-12-16(11-19(23)26-3)17-10-15(25-2)8-9-18(17)22(12)20(24)13-4-6-14(21)7-5-13/h4-10H,11H2,1-3H3
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427667
PNG
(CHEMBL2323523)
Show SMILES COc1ccc2n(C(=O)c3cccc(c3)C(F)(F)F)c3CCC(Cc3c2c1)C(O)=O
Show InChI InChI=1S/C22H18F3NO4/c1-30-15-6-8-19-17(11-15)16-10-13(21(28)29)5-7-18(16)26(19)20(27)12-3-2-4-14(9-12)22(23,24)25/h2-4,6,8-9,11,13H,5,7,10H2,1H3,(H,28,29)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50427625
PNG
(CHEMBL178687 | US9346803, Table 2, Compound 6: 3-[...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCC(O)=O)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16(8-10-19(23)24)17-11-15(26-2)7-9-18(17)22(12)20(25)13-3-5-14(21)6-4-13/h3-7,9,11H,8,10H2,1-2H3,(H,23,24)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427651
PNG
(CHEMBL2323486)
Show SMILES COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C19H14F3NO4/c1-27-14-6-7-16-15(9-14)12(8-17(24)25)10-23(16)18(26)11-2-4-13(5-3-11)19(20,21)22/h2-7,9-10H,8H2,1H3,(H,24,25)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50427629
PNG
(CHEMBL179587 | US9346803, Table 2, Compound 7: 2-[...)
Show SMILES COc1ccc2n(C(=O)c3ccc(C)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C20H19NO4/c1-12-4-6-14(7-5-12)20(24)21-13(2)16(11-19(22)23)17-10-15(25-3)8-9-18(17)21/h4-10H,11H2,1-3H3,(H,22,23)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427625
PNG
(CHEMBL178687 | US9346803, Table 2, Compound 6: 3-[...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCC(O)=O)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16(8-10-19(23)24)17-11-15(26-2)7-9-18(17)22(12)20(25)13-3-5-14(21)6-4-13/h3-7,9,11H,8,10H2,1-2H3,(H,23,24)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427627
PNG
(CHEMBL2323474 | US9346803, Table 2, Compound 9: 2-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(cc3)C(F)(F)F)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C20H16F3NO4/c1-11-15(10-18(25)26)16-9-14(28-2)7-8-17(16)24(11)19(27)12-3-5-13(6-4-12)20(21,22)23/h3-9H,10H2,1-2H3,(H,25,26)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50427621
PNG
(CHEMBL2323490 | US9346803, 1)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)C(F)(F)F)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H14ClF3N2O5S/c1-30-14-6-7-16-15(9-14)12(8-17(26)24-31(28,29)19(21,22)23)10-25(16)18(27)11-2-4-13(20)5-3-11/h2-7,9-10H,8H2,1H3,(H,24,26)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427633
PNG
(CHEMBL2323506)
Show SMILES CCC(=O)Cc1cn(C(=O)OC)c2ccc(OC)cc12
Show InChI InChI=1S/C15H17NO4/c1-4-11(17)7-10-9-16(15(18)20-3)14-6-5-12(19-2)8-13(10)14/h5-6,8-9H,4,7H2,1-3H3
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427658
PNG
(CHEMBL2323480)
Show SMILES COC(=O)Cc1c(C)n(C(=O)c2ccc(OC)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C21H21NO5/c1-13-17(12-20(23)27-4)18-11-16(26-3)9-10-19(18)22(13)21(24)14-5-7-15(25-2)8-6-14/h5-11H,12H2,1-4H3
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427634
PNG
(CHEMBL2323505)
Show SMILES CCC(=O)Cc1cn(C(O)=O)c2ccc(OC)cc12
Show InChI InChI=1S/C14H15NO4/c1-3-10(16)6-9-8-15(14(17)18)13-5-4-11(19-2)7-12(9)13/h4-5,7-8H,3,6H2,1-2H3,(H,17,18)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50427619
PNG
(CHEMBL2323511 | US9346803, 3)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(C)(=O)=O)c(C)c2c1
Show InChI InChI=1S/C21H21ClN2O5S/c1-13-17-12-16(29-2)8-9-19(17)24(21(26)14-4-6-15(22)7-5-14)18(13)10-11-20(25)23-30(3,27)28/h4-9,12H,10-11H2,1-3H3,(H,23,25)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427652
PNG
(CHEMBL2323485)
Show SMILES COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C18H14FNO4/c1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11/h2-7,9-10H,8H2,1H3,(H,21,22)
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427659
PNG
(CHEMBL2323479)
Show SMILES COC(=O)Cc1c(C)n(C(=O)c2ccc(cc2)C(F)(F)F)c2ccc(OC)cc12
Show InChI InChI=1S/C21H18F3NO4/c1-12-16(11-19(26)29-3)17-10-15(28-2)8-9-18(17)25(12)20(27)13-4-6-14(7-5-13)21(22,23)24/h4-10H,11H2,1-3H3
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427666
PNG
(CHEMBL2323524)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c3CCC(Cc3c2c1)C(=O)NS(C)(=O)=O
Show InChI InChI=1S/C22H21ClN2O5S/c1-30-16-8-10-20-18(12-16)17-11-14(21(26)24-31(2,28)29)5-9-19(17)25(20)22(27)13-3-6-15(23)7-4-13/h3-4,6-8,10,12,14H,5,9,11H2,1-2H3,(H,24,26)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50427619
PNG
(CHEMBL2323511 | US9346803, 3)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(C)(=O)=O)c(C)c2c1
Show InChI InChI=1S/C21H21ClN2O5S/c1-13-17-12-16(29-2)8-9-19(17)24(21(26)14-4-6-15(22)7-5-14)18(13)10-11-20(25)23-30(3,27)28/h4-9,12H,10-11H2,1-3H3,(H,23,25)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)-mediated oxidation of N,N,N,Ntetramethyl-1,4-phenylenediamine using arachidonic acid as substrate by colorimetric...


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50427620
PNG
(CHEMBL2323507 | US9346803, 2)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(O)=O)c(C)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16-11-15(26-2)7-8-18(16)22(17(12)9-10-19(23)24)20(25)13-3-5-14(21)6-4-13/h3-8,11H,9-10H2,1-2H3,(H,23,24)
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n/an/a 1.00E+5n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)-mediated oxidation of N,N,N,Ntetramethyl-1,4-phenylenediamine using arachidonic acid as substrate by colorimetric...


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50427626
PNG
(CHEMBL2323481 | US9346803, Table 2, Compound 5: 2-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NS(=O)(=O)C(F)(F)F)c2c1
Show InChI InChI=1S/C20H16ClF3N2O5S/c1-11-15(10-18(27)25-32(29,30)20(22,23)24)16-9-14(31-2)7-8-17(16)26(11)19(28)12-3-5-13(21)6-4-12/h3-9H,10H2,1-2H3,(H,25,27)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427655
PNG
(DESCHLOROBENZOYL INDOMETHACIN)
Show SMILES COc1ccc2[nH]c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C12H13NO3/c1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h3-5,13H,6H2,1-2H3,(H,14,15)
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n/an/a 1.00E+5n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427626
PNG
(CHEMBL2323481 | US9346803, Table 2, Compound 5: 2-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NS(=O)(=O)C(F)(F)F)c2c1
Show InChI InChI=1S/C20H16ClF3N2O5S/c1-11-15(10-18(27)25-32(29,30)20(22,23)24)16-9-14(31-2)7-8-17(16)26(11)19(28)12-3-5-13(21)6-4-12/h3-9H,10H2,1-2H3,(H,25,27)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427629
PNG
(CHEMBL179587 | US9346803, Table 2, Compound 7: 2-[...)
Show SMILES COc1ccc2n(C(=O)c3ccc(C)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C20H19NO4/c1-12-4-6-14(7-5-12)20(24)21-13(2)16(11-19(22)23)17-10-15(25-3)8-9-18(17)21/h4-10H,11H2,1-3H3,(H,22,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50427628
PNG
(CHEMBL2323472 | US9346803, Table 2, Compound 8: 2-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(CCl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16(10-19(23)24)17-9-15(26-2)7-8-18(17)22(12)20(25)14-5-3-13(11-21)4-6-14/h3-9H,10-11H2,1-2H3,(H,23,24)
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n/an/a 1.00E+5n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427630
PNG
(CHEMBL2323512)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CC(C)C(=O)NS(C)(=O)=O)c(C)c2c1
Show InChI InChI=1S/C22H23ClN2O5S/c1-13(21(26)24-31(4,28)29)11-20-14(2)18-12-17(30-3)9-10-19(18)25(20)22(27)15-5-7-16(23)8-6-15/h5-10,12-13H,11H2,1-4H3,(H,24,26)
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n/an/a 1.16E+5n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/an/an/a 0.140n/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin) expressed in HeLa cells co-expressing PSA-(ARE)4-Luc13 assessed as induction of DHT-induced lu...


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50427620
PNG
(CHEMBL2323507 | US9346803, 2)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(O)=O)c(C)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16-11-15(26-2)7-8-18(16)22(17(12)9-10-19(23)24)20(25)13-3-5-14(21)6-4-13/h3-8,11H,9-10H2,1-2H3,(H,23,24)
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n/an/an/an/a 0.150n/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin) expressed in HeLa cells co-expressing PSA-(ARE)4-Luc13 assessed as induction of DHT-induced lu...


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50427619
PNG
(CHEMBL2323511 | US9346803, 3)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(C)(=O)=O)c(C)c2c1
Show InChI InChI=1S/C21H21ClN2O5S/c1-13-17-12-16(29-2)8-9-19(17)24(21(26)14-4-6-15(22)7-5-14)18(13)10-11-20(25)23-30(3,27)28/h4-9,12H,10-11H2,1-3H3,(H,23,25)
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n/an/an/an/a 0.140n/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin) expressed in HeLa cells co-expressing PSA-(ARE)4-Luc13 assessed as induction of DHT-induced lu...


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50427621
PNG
(CHEMBL2323490 | US9346803, 1)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)C(F)(F)F)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H14ClF3N2O5S/c1-30-14-6-7-16-15(9-14)12(8-17(26)24-31(28,29)19(21,22)23)10-25(16)18(27)11-2-4-13(20)5-3-11/h2-7,9-10H,8H2,1H3,(H,24,26)
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n/an/an/an/a 0.100n/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin) expressed in HeLa cells co-expressing PSA-(ARE)4-Luc13 assessed as induction of DHT-induced lu...


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%