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Compile Data Set for Download or QSAR

Found 651 hits with Last Name = 'silva' and Initial = 's'   
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
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal


(Trypanosoma cruzi)
BDBM50438269
PNG
(CHEMBL2408381)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(C(O)=O)c(=O)c2ccc(Br)cc12
Show InChI InChI=1/C15H14BrNO7/c16-6-1-2-7-9(3-6)17(4-8(11(7)19)15(22)23)14-13(21)12(20)10(5-18)24-14/h1-4,10,12-14,18,20-21H,5H2,(H,22,23)/t10-,12-,13-,14-/s2
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1.60E+4n/an/an/an/an/an/an/an/a



da Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Competitive inhibition of Trypanosoma cruzi glycosomal GAPDH NAD+ binding site by ITC method


Bioorg Med Chem Lett 23: 4597-601 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.029
BindingDB Entry DOI: 10.7270/Q2Q52R15
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal


(Trypanosoma cruzi)
BDBM50438274
PNG
(CHEMBL2408382)
Show SMILES Cc1ccc2c(c1)n(cc(C(O)=O)c2=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1/C16H17NO7/c1-7-2-3-8-10(4-7)17(5-9(12(8)19)16(22)23)15-14(21)13(20)11(6-18)24-15/h2-5,11,13-15,18,20-21H,6H2,1H3,(H,22,23)/t11-,13-,14-,15-/s2
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1.71E+4n/an/an/an/an/an/an/an/a



da Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Competitive inhibition of Trypanosoma cruzi glycosomal GAPDH NAD+ binding site by ITC method


Bioorg Med Chem Lett 23: 4597-601 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.029
BindingDB Entry DOI: 10.7270/Q2Q52R15
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50396691
PNG
(CHEMBL449572 | US9271961, Jasmonic acid)
Show SMILES CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O
Show InChI InChI=1/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/s2
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1.80E+4n/an/an/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 expressed in Escherichia coli BL21(DE3) using phenanthrenequinone as substrate by spectrophotometric analysis


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal


(Trypanosoma cruzi)
BDBM50438268
PNG
(CHEMBL2408383)
Show SMILES COc1ccc2n(cc(C(O)=O)c(=O)c2c1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1/C16H17NO8/c1-24-7-2-3-10-8(4-7)12(19)9(16(22)23)5-17(10)15-14(21)13(20)11(6-18)25-15/h2-5,11,13-15,18,20-21H,6H2,1H3,(H,22,23)/t11-,13-,14-,15-/s2
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1.87E+4n/an/an/an/an/an/an/an/a



da Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Competitive inhibition of Trypanosoma cruzi glycosomal GAPDH NAD+ binding site by ITC method


Bioorg Med Chem Lett 23: 4597-601 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.029
BindingDB Entry DOI: 10.7270/Q2Q52R15
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal


(Trypanosoma cruzi)
BDBM50438273
PNG
(CHEMBL2408384)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(C(O)=O)c(=O)c2cc(Br)ccc12
Show InChI InChI=1/C15H14BrNO7/c16-6-1-2-9-7(3-6)11(19)8(15(22)23)4-17(9)14-13(21)12(20)10(5-18)24-14/h1-4,10,12-14,18,20-21H,5H2,(H,22,23)/t10-,12-,13-,14-/s2
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2.95E+4n/an/an/an/an/an/an/an/a



da Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Competitive inhibition of Trypanosoma cruzi glycosomal GAPDH NAD+ binding site by ITC method


Bioorg Med Chem Lett 23: 4597-601 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.029
BindingDB Entry DOI: 10.7270/Q2Q52R15
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal


(Trypanosoma cruzi)
BDBM50438272
PNG
(CHEMBL560455)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(C(O)=O)c(=O)c2cc(Cl)ccc12
Show InChI InChI=1/C15H14ClNO7/c16-6-1-2-9-7(3-6)11(19)8(15(22)23)4-17(9)14-13(21)12(20)10(5-18)24-14/h1-4,10,12-14,18,20-21H,5H2,(H,22,23)/t10-,12-,13-,14-/s2
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3.23E+4n/an/an/an/an/an/an/an/a



da Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Competitive inhibition of Trypanosoma cruzi glycosomal GAPDH NAD+ binding site by ITC method


Bioorg Med Chem Lett 23: 4597-601 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.029
BindingDB Entry DOI: 10.7270/Q2Q52R15
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50396691
PNG
(CHEMBL449572 | US9271961, Jasmonic acid)
Show SMILES CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O
Show InChI InChI=1/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/s2
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3.70E+4n/an/an/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C4 expressed in Escherichia coli BL21(DE3) using phenanthrenequinone as substrate by spectrophotometric analysis


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal


(Trypanosoma cruzi)
BDBM50438271
PNG
(CHEMBL2408385)
Show SMILES Cc1ccc2n(cc(C(O)=O)c(=O)c2c1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1/C16H17NO7/c1-7-2-3-10-8(4-7)12(19)9(16(22)23)5-17(10)15-14(21)13(20)11(6-18)24-15/h2-5,11,13-15,18,20-21H,6H2,1H3,(H,22,23)/t11-,13-,14-,15-/s2
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5.76E+4n/an/an/an/an/an/an/an/a



da Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Competitive inhibition of Trypanosoma cruzi glycosomal GAPDH NAD+ binding site by ITC method


Bioorg Med Chem Lett 23: 4597-601 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.029
BindingDB Entry DOI: 10.7270/Q2Q52R15
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal


(Trypanosoma cruzi)
BDBM50438270
PNG
(CHEMBL2408386)
Show SMILES COc1ccc2c(c1)n(cc(C(O)=O)c2=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1/C16H17NO8/c1-24-7-2-3-8-10(4-7)17(5-9(12(8)19)16(22)23)15-14(21)13(20)11(6-18)25-15/h2-5,11,13-15,18,20-21H,6H2,1H3,(H,22,23)/t11-,13-,14-,15-/s2
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5.95E+4n/an/an/an/an/an/an/an/a



da Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Competitive inhibition of Trypanosoma cruzi glycosomal GAPDH NAD+ binding site by ITC method


Bioorg Med Chem Lett 23: 4597-601 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.029
BindingDB Entry DOI: 10.7270/Q2Q52R15
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal


(Trypanosoma cruzi)
BDBM50438270
PNG
(CHEMBL2408386)
Show SMILES COc1ccc2c(c1)n(cc(C(O)=O)c2=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1/C16H17NO8/c1-24-7-2-3-8-10(4-7)17(5-9(12(8)19)16(22)23)15-14(21)13(20)11(6-18)25-15/h2-5,11,13-15,18,20-21H,6H2,1H3,(H,22,23)/t11-,13-,14-,15-/s2
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1.05E+5n/an/an/an/an/an/an/an/a



da Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Trypanosoma cruzi glycosomal GAPDH active site by ITC method


Bioorg Med Chem Lett 23: 4597-601 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.029
BindingDB Entry DOI: 10.7270/Q2Q52R15
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50396691
PNG
(CHEMBL449572 | US9271961, Jasmonic acid)
Show SMILES CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O
Show InChI InChI=1/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/s2
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1.06E+5n/an/an/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 expressed in Escherichia coli BL21(DE3) using phenanthrenequinone as substrate by spectrophotometric analysis


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal


(Trypanosoma cruzi)
BDBM50438269
PNG
(CHEMBL2408381)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(C(O)=O)c(=O)c2ccc(Br)cc12
Show InChI InChI=1/C15H14BrNO7/c16-6-1-2-7-9(3-6)17(4-8(11(7)19)15(22)23)14-13(21)12(20)10(5-18)24-14/h1-4,10,12-14,18,20-21H,5H2,(H,22,23)/t10-,12-,13-,14-/s2
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1.51E+5n/an/an/an/an/an/an/an/a



da Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Trypanosoma cruzi glycosomal GAPDH active site by ITC method


Bioorg Med Chem Lett 23: 4597-601 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.029
BindingDB Entry DOI: 10.7270/Q2Q52R15
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50396691
PNG
(CHEMBL449572 | US9271961, Jasmonic acid)
Show SMILES CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O
Show InChI InChI=1/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/s2
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1.62E+5n/an/an/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 expressed in Escherichia coli BL21(DE3) using phenanthrenequinone as substrate by spectrophotometric analysis


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal


(Trypanosoma cruzi)
BDBM50438268
PNG
(CHEMBL2408383)
Show SMILES COc1ccc2n(cc(C(O)=O)c(=O)c2c1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1/C16H17NO8/c1-24-7-2-3-10-8(4-7)12(19)9(16(22)23)5-17(10)15-14(21)13(20)11(6-18)25-15/h2-5,11,13-15,18,20-21H,6H2,1H3,(H,22,23)/t11-,13-,14-,15-/s2
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3.05E+5n/an/an/an/an/an/an/an/a



da Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Trypanosoma cruzi glycosomal GAPDH active site by ITC method


Bioorg Med Chem Lett 23: 4597-601 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.029
BindingDB Entry DOI: 10.7270/Q2Q52R15
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50108877
PNG
((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)
Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
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n/an/a 2.20n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Catechol O-methyltransferase activity in rat brain


J Med Chem 45: 685-95 (2002)


Article DOI: 10.1021/jm0109964
BindingDB Entry DOI: 10.7270/Q2TT4Q84
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50446016
PNG
(CHEMBL3103330)
Show SMILES Clc1ccc(N2CCN(CC2)C(=O)N2CCOCC2)c(Cl)c1
Show InChI InChI=1S/C15H19Cl2N3O2/c16-12-1-2-14(13(17)11-12)18-3-5-19(6-4-18)15(21)20-7-9-22-10-8-20/h1-2,11H,3-10H2
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n/an/a 3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50108878
PNG
(1-(3,4-Dihydroxy-5-nitro-phenyl)-2-phenyl-ethanone...)
Show SMILES Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)Cc1ccccc1
Show InChI InChI=1S/C14H11NO5/c16-12(6-9-4-2-1-3-5-9)10-7-11(15(19)20)14(18)13(17)8-10/h1-5,7-8,17-18H,6H2
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n/an/a 3.70n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Catechol O-methyltransferase activity in rat brain


J Med Chem 45: 685-95 (2002)


Article DOI: 10.1021/jm0109964
BindingDB Entry DOI: 10.7270/Q2TT4Q84
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
NEDD8-activating enzyme E1 regulatory subunit


(Homo sapiens (Human))
BDBM50427034
PNG
(CHEMBL2322194)
Show SMILES NS(=O)(=O)OC[C@@H]1C[C@H](C[C@@H]1O)N1CCc2c1ncnc2N[C@H]1CCc2ccccc12
Show InChI InChI=1/C21H27N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,12,14-15,18-19,27H,5-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/s2
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n/an/a 4.70n/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Inhibition of NAE (unknown origin)


J Med Chem 56: 2165-77 (2013)


Article DOI: 10.1021/jm301420b
BindingDB Entry DOI: 10.7270/Q29P32ZT
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50396653
PNG
(CHEMBL2172122)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2cc(Br)ccc2C1
Show InChI InChI=1S/C16H14BrNO4S/c17-14-5-4-13-10-18(7-6-11(13)8-14)23(21,22)15-3-1-2-12(9-15)16(19)20/h1-5,8-9H,6-7,10H2,(H,19,20)
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n/an/a 6.10n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50396661
PNG
(CHEMBL2172110)
Show SMILES CC1Cc2ccccc2CN1S(=O)(=O)c1cccc(c1)C(O)=O
Show InChI InChI=1/C17H17NO4S/c1-12-9-13-5-2-3-6-15(13)11-18(12)23(21,22)16-8-4-7-14(10-16)17(19)20/h2-8,10,12H,9,11H2,1H3,(H,19,20)
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n/an/a 8.60n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50396695
PNG
(CHEMBL2172121)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2cc(Cl)ccc2C1
Show InChI InChI=1S/C16H14ClNO4S/c17-14-5-4-13-10-18(7-6-11(13)8-14)23(21,22)15-3-1-2-12(9-15)16(19)20/h1-5,8-9H,6-7,10H2,(H,19,20)
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n/an/a 8.70n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50396694
PNG
(CHEMBL2172112)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(C1)cccc2[N+]([O-])=O
Show InChI InChI=1S/C16H14N2O6S/c19-16(20)11-3-1-5-13(9-11)25(23,24)17-8-7-14-12(10-17)4-2-6-15(14)18(21)22/h1-6,9H,7-8,10H2,(H,19,20)
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n/an/a 8.90n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50396693
PNG
(CHEMBL2172067)
Show SMILES O=S(=O)(N1CCc2ccccc2C1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C16H15N5O2S/c22-24(23,21-9-8-12-4-1-2-5-14(12)11-21)15-7-3-6-13(10-15)16-17-19-20-18-16/h1-7,10H,8-9,11H2,(H,17,18,19,20)
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n/an/a 9.5n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50446017
PNG
(CHEMBL3103349)
Show SMILES Ic1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20IN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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n/an/a 10n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
NEDD8-activating enzyme E1 regulatory subunit


(Homo sapiens (Human))
BDBM50427035
PNG
(CHEMBL2017005)
Show SMILES NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@H]3CCc4ccccc34)ncnc12
Show InChI InChI=1/C19H22N6O6S/c20-32(28,29)30-7-13-15(26)16(27)19(31-13)25-9-23-14-17(21-8-22-18(14)25)24-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,26-27H,5-7H2,(H2,20,28,29)(H,21,22,24)/t12-,13+,15+,16+,19+/s2
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n/an/a 10n/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Inhibition of NAE (unknown origin) in presence of ATP


J Med Chem 56: 2165-77 (2013)


Article DOI: 10.1021/jm301420b
BindingDB Entry DOI: 10.7270/Q29P32ZT
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50396659
PNG
(CHEMBL2172113)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(Cl)cccc2C1
Show InChI InChI=1S/C16H14ClNO4S/c17-15-6-2-4-12-10-18(8-7-14(12)15)23(21,22)13-5-1-3-11(9-13)16(19)20/h1-6,9H,7-8,10H2,(H,19,20)
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n/an/a 11n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50396658
PNG
(CHEMBL2172114)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(Br)cccc2C1
Show InChI InChI=1S/C16H14BrNO4S/c17-15-6-2-4-12-10-18(8-7-14(12)15)23(21,22)13-5-1-3-11(9-13)16(19)20/h1-6,9H,7-8,10H2,(H,19,20)
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n/an/a 11n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50430719
PNG
(CHEMBL2333522)
Show SMILES C[C@@H]1CCCCN1S(=O)(=O)c1ccc(cc1)N1CCCC1=O
Show InChI InChI=1/C16H22N2O3S/c1-13-5-2-3-12-18(13)22(20,21)15-9-7-14(8-10-15)17-11-4-6-16(17)19/h7-10,13H,2-6,11-12H2,1H3/t13-/s2
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n/an/a 11n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) overexpressed in human HCT116 cells assessed as inhibition of aerobic reduction of dinitrobenzamide...


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


Article DOI: 10.1016/j.ejmech.2013.01.047
BindingDB Entry DOI: 10.7270/Q2H133CX
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50446018
PNG
(CHEMBL3103348)
Show SMILES Brc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20BrN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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n/an/a 12n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50396692
PNG
(CHEMBL2172087)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccc(Br)cc2C1
Show InChI InChI=1S/C16H14BrNO4S/c17-14-5-4-11-6-7-18(10-13(11)8-14)23(21,22)15-3-1-2-12(9-15)16(19)20/h1-5,8-9H,6-7,10H2,(H,19,20)
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n/an/a 12n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50396653
PNG
(CHEMBL2172122)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2cc(Br)ccc2C1
Show InChI InChI=1S/C16H14BrNO4S/c17-14-5-4-13-10-18(7-6-11(13)8-14)23(21,22)15-3-1-2-12(9-15)16(19)20/h1-5,8-9H,6-7,10H2,(H,19,20)
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n/an/a 12n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotomet...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50108879
PNG
((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...)
Show SMILES CCN(CC)C(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N
Show InChI InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+
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n/an/a 12.8n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Catechol O-methyltransferase activity in rat brain


J Med Chem 45: 685-95 (2002)


Article DOI: 10.1021/jm0109964
BindingDB Entry DOI: 10.7270/Q2TT4Q84
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50446015
PNG
(CHEMBL3103331)
Show SMILES Cc1cc(Cl)ccc1N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H22ClN3O2/c1-13-12-14(17)2-3-15(13)18-4-6-19(7-5-18)16(21)20-8-10-22-11-9-20/h2-3,12H,4-11H2,1H3
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n/an/a 13n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50396676
PNG
(CHEMBL1566492)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C16H15NO4S/c18-16(19)13-6-3-7-15(10-13)22(20,21)17-9-8-12-4-1-2-5-14(12)11-17/h1-7,10H,8-9,11H2,(H,18,19)
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n/an/a 13n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50396650
PNG
(CHEMBL2172220)
Show SMILES Cc1ccc2CCN(Cc2c1)S(=O)(=O)c1cccc(c1)C(O)=O
Show InChI InChI=1S/C17H17NO4S/c1-12-5-6-13-7-8-18(11-15(13)9-12)23(21,22)16-4-2-3-14(10-16)17(19)20/h2-6,9-10H,7-8,11H2,1H3,(H,19,20)
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n/an/a 13n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50446014
PNG
(CHEMBL3103332)
Show SMILES OCc1cc(Cl)ccc1N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H22ClN3O3/c17-14-1-2-15(13(11-14)12-21)18-3-5-19(6-4-18)16(22)20-7-9-23-10-8-20/h1-2,11,21H,3-10,12H2
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n/an/a 13n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50396707
PNG
(CHEMBL2172069)
Show SMILES O=C(N1CCOCC1)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C20H22N2O4S/c23-20(21-10-12-26-13-11-21)17-6-3-7-19(14-17)27(24,25)22-9-8-16-4-1-2-5-18(16)15-22/h1-7,14H,8-13,15H2
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n/an/a 13n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotomet...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50396704
PNG
(CHEMBL2172072)
Show SMILES CNC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C17H18N2O3S/c1-18-17(20)14-7-4-8-16(11-14)23(21,22)19-10-9-13-5-2-3-6-15(13)12-19/h2-8,11H,9-10,12H2,1H3,(H,18,20)
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n/an/a 13n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotomet...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50396703
PNG
(CHEMBL2172073)
Show SMILES CN(C)C(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C18H20N2O3S/c1-19(2)18(21)15-8-5-9-17(12-15)24(22,23)20-11-10-14-6-3-4-7-16(14)13-20/h3-9,12H,10-11,13H2,1-2H3
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n/an/a 14n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotomet...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50396658
PNG
(CHEMBL2172114)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(Br)cccc2C1
Show InChI InChI=1S/C16H14BrNO4S/c17-15-6-2-4-12-10-18(8-7-14(12)15)23(21,22)13-5-1-3-11(9-13)16(19)20/h1-6,9H,7-8,10H2,(H,19,20)
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n/an/a 14n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotomet...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50396719
PNG
(CHEMBL2172088)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccc(I)cc2C1
Show InChI InChI=1S/C16H14INO4S/c17-14-5-4-11-6-7-18(10-13(11)8-14)23(21,22)15-3-1-2-12(9-15)16(19)20/h1-5,8-9H,6-7,10H2,(H,19,20)
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n/an/a 14n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50396657
PNG
(CHEMBL2172115)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(I)cccc2C1
Show InChI InChI=1S/C16H14INO4S/c17-15-6-2-4-12-10-18(8-7-14(12)15)23(21,22)13-5-1-3-11(9-13)16(19)20/h1-6,9H,7-8,10H2,(H,19,20)
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n/an/a 14n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50430718
PNG
(CHEMBL2333523)
Show SMILES CC1CCCN(C1)S(=O)(=O)c1ccc(cc1)N1CCCC1=O
Show InChI InChI=1/C16H22N2O3S/c1-13-4-2-10-17(12-13)22(20,21)15-8-6-14(7-9-15)18-11-3-5-16(18)19/h6-9,13H,2-5,10-12H2,1H3
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n/an/a 15n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) overexpressed in human HCT116 cells assessed as inhibition of aerobic reduction of dinitrobenzamide...


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


Article DOI: 10.1016/j.ejmech.2013.01.047
BindingDB Entry DOI: 10.7270/Q2H133CX
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50396722
PNG
(CHEMBL2172116)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(O)cccc2C1
Show InChI InChI=1S/C16H15NO5S/c18-15-6-2-4-12-10-17(8-7-14(12)15)23(21,22)13-5-1-3-11(9-13)16(19)20/h1-6,9,18H,7-8,10H2,(H,19,20)
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n/an/a 16n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50396656
PNG
(CHEMBL2172117)
Show SMILES COc1cccc2CN(CCc12)S(=O)(=O)c1cccc(c1)C(O)=O
Show InChI InChI=1S/C17H17NO5S/c1-23-16-7-3-5-13-11-18(9-8-15(13)16)24(21,22)14-6-2-4-12(10-14)17(19)20/h2-7,10H,8-9,11H2,1H3,(H,19,20)
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n/an/a 16n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50396659
PNG
(CHEMBL2172113)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(Cl)cccc2C1
Show InChI InChI=1S/C16H14ClNO4S/c17-15-6-2-4-12-10-18(8-7-14(12)15)23(21,22)13-5-1-3-11(9-13)16(19)20/h1-6,9H,7-8,10H2,(H,19,20)
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n/an/a 16n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotomet...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50396655
PNG
(CHEMBL2172118)
Show SMILES Cc1ccc2CN(CCc2c1)S(=O)(=O)c1cccc(c1)C(O)=O
Show InChI InChI=1S/C17H17NO4S/c1-12-5-6-15-11-18(8-7-13(15)9-12)23(21,22)16-4-2-3-14(10-16)17(19)20/h2-6,9-10H,7-8,11H2,1H3,(H,19,20)
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n/an/a 17n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50396646
PNG
(CHEMBL2172084)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccc(cc2C1)[N+]([O-])=O
Show InChI InChI=1S/C16H14N2O6S/c19-16(20)12-2-1-3-15(9-12)25(23,24)17-7-6-11-4-5-14(18(21)22)8-13(11)10-17/h1-5,8-9H,6-7,10H2,(H,19,20)
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n/an/a 17n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50446019
PNG
(CHEMBL3103347)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20ClN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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n/an/a 18n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50396716
PNG
(CHEMBL2172091)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2cccc(Cl)c2C1
Show InChI InChI=1S/C16H14ClNO4S/c17-15-6-2-3-11-7-8-18(10-14(11)15)23(21,22)13-5-1-4-12(9-13)16(19)20/h1-6,9H,7-8,10H2,(H,19,20)
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n/an/a 19n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
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