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Compile Data Set for Download or QSAR

Found 875 hits Enz. Inhib. hit(s) with Target = 'Aldo-keto-reductase family 1 member C3'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM17285
PNG
((2R,15'S)-5,5,15'-trimethyl-6-oxospiro[oxane-2,14'...)
Show SMILES C[C@]12CCC3C(CCc4cc(ccc34)C(N)=O)C1CC[C@@]21CCC(C)(C)C(=O)O1
Show InChI InChI=1/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18?,19?,20?,24-,25+/s2
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 6.90 -48.5n/an/an/an/an/a7.537



CHUL



Assay Description
A radioactive assay was used for the enzyme kinetics in the presence of EM1404 at different concentrations for its Ki determination. Reactions were i...

J Biol Chem 282: 8368-79 (2007)


Article DOI: 10.1074/jbc.M606784200
BindingDB Entry DOI: 10.7270/Q27H1GVB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50384947
PNG
(CHEMBL521703)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(N)=O)[C@@H]1CC[C@@]21CCC(C)(C)C(=O)O1
Show InChI InChI=1/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18-,19-,20+,24+,25-/s2
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 6.90n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged 17betaHSD5 expressed in Escherichia coli by radiometric assay

J Nat Prod 75: 716-21 (2012)


Article DOI: 10.1021/np201002x
BindingDB Entry DOI: 10.7270/Q2Z320P2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM220118
PNG
(US9271961, EM1404)
Show SMILES C[C@@]12CCC3C(CCc4cc(ccc34)C(N)=O)C1CC[C@@]21CCC(C)(C)C(=O)O1
Show InChI InChI=1/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18?,19?,20?,24-,25-/s2
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 6.90n/an/an/an/an/an/an/an/a



The Trustees of the University of Pennsylvania

US Patent


Assay Description
Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...

US Patent US9271961 (2016)


BindingDB Entry DOI: 10.7270/Q27W6B22
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM35905
PNG
(Tolfenamic acid | cid_610479 | flufenamic acid ana...)
Show SMILES Cc1c(Cl)cccc1Nc1ccccc1C(O)=O
Show InChI InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)
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 8n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C3 using S-(+)-1,2,3,4-tetrahydro-1-naphthol as substrate

J Nat Prod 75: 716-21 (2012)


Article DOI: 10.1021/np201002x
BindingDB Entry DOI: 10.7270/Q2Z320P2
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50384946
PNG
(CHEMBL511708)
Show SMILES CC(C)=CCc1cc(\C=C\C(O)=O)ccc1OC(=O)CCc1ccccc1
Show InChI InChI=1S/C23H24O4/c1-17(2)8-12-20-16-19(10-14-22(24)25)9-13-21(20)27-23(26)15-11-18-6-4-3-5-7-18/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,24,25)/b14-10+
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 56n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AKR1C3 expressed in Escherichia coli JM109 cells using NADP+ linked S-tetralol as substrate by fluorometr...

J Nat Prod 75: 716-21 (2012)


Article DOI: 10.1021/np201002x
BindingDB Entry DOI: 10.7270/Q2Z320P2
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50384946
PNG
(CHEMBL511708)
Show SMILES CC(C)=CCc1cc(\C=C\C(O)=O)ccc1OC(=O)CCc1ccccc1
Show InChI InChI=1S/C23H24O4/c1-17(2)8-12-20-16-19(10-14-22(24)25)9-13-21(20)27-23(26)15-11-18-6-4-3-5-7-18/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,24,25)/b14-10+
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 56n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human recombinant AKR1C3 expressed in Escherichia coli JM109 cells using S-tetralol as substrate by fluorometry in prese...

J Nat Prod 75: 716-21 (2012)


Article DOI: 10.1021/np201002x
BindingDB Entry DOI: 10.7270/Q2Z320P2
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50384946
PNG
(CHEMBL511708)
Show SMILES CC(C)=CCc1cc(\C=C\C(O)=O)ccc1OC(=O)CCc1ccccc1
Show InChI InChI=1S/C23H24O4/c1-17(2)8-12-20-16-19(10-14-22(24)25)9-13-21(20)27-23(26)15-11-18-6-4-3-5-7-18/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,24,25)/b14-10+
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 56n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AKR1C3 expressed in Escherichia coli JM109 cells using S-tetralol as substrate by fluorometry

J Nat Prod 75: 716-21 (2012)


Article DOI: 10.1021/np201002x
BindingDB Entry DOI: 10.7270/Q2Z320P2
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50396749
PNG
(CHEMBL2172258)
Show SMILES Oc1[nH]c(=O)sc1CC(=O)Nc1ccccc1O
Show InChI InChI=1S/C11H10N2O4S/c14-7-4-2-1-3-6(7)12-9(15)5-8-10(16)13-11(17)18-8/h1-4,14,16H,5H2,(H,12,15)(H,13,17)
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 107n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AKR1C3 assessed as S-tetralol oxidation by Cheng-Prusoff equation analysis

J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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 140 -39.8n/an/an/an/an/a7.030



The University of Birmingham



Assay Description
A fluorescence assay was used to determine the kinetic constants for the oxidation of 3alpha-androstanediol. The fluorescence emission of NADPH at 45...

Cancer Res 64: 1802-10 (2004)


BindingDB Entry DOI: 10.7270/Q2JS9NPR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		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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 270 -38.1n/an/an/an/an/a7.030



The University of Birmingham



Assay Description
A fluorescence assay was used to determine the kinetic constants for the oxidation of 3alpha-androstanediol. The fluorescence emission of NADPH at 45...

Cancer Res 64: 1802-10 (2004)


BindingDB Entry DOI: 10.7270/Q2JS9NPR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50134036
PNG
(2-(2,3-Dimethyl-phenylamino)-benzoic acid | 2-(2,3...)
Show SMILES Cc1cccc(Nc2ccccc2C(O)=O)c1C
Show InChI InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
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 300n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry

J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM220117
PNG
(US9271961, 4-Carboxy-2',4'-dinitrodiphenyl...)
Show SMILES OC(=O)c1cccc(Nc2ccc(cc2N(=O)=O)N(=O)=O)c1
Show InChI InChI=1S/C13H9N3O6/c17-13(18)8-2-1-3-9(6-8)14-11-5-4-10(15(19)20)7-12(11)16(21)22/h1-7,14H,(H,17,18)
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 380n/an/an/an/an/an/an/an/a



The Trustees of the University of Pennsylvania

US Patent


Assay Description
Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...

US Patent US9271961 (2016)


BindingDB Entry DOI: 10.7270/Q27W6B22
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50362836
PNG
(ARTEPILLIN)
Show SMILES CC(C)=CCc1cc(\C=C\C(O)=O)cc(CC=C(C)C)c1O
Show InChI InChI=1S/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21)/b10-7+
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 680n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AKR1C3 expressed in Escherichia coli JM109 cells using S-tetralol as substrate by fluorometry

J Nat Prod 75: 716-21 (2012)


Article DOI: 10.1021/np201002x
BindingDB Entry DOI: 10.7270/Q2Z320P2
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50362836
PNG
(ARTEPILLIN)
Show SMILES CC(C)=CCc1cc(\C=C\C(O)=O)cc(CC=C(C)C)c1O
Show InChI InChI=1S/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21)/b10-7+
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 680n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human recombinant AKR1C3 expressed in Escherichia coli JM109 cells using S-tetralol as substrate by fluorometry in prese...

J Nat Prod 75: 716-21 (2012)


Article DOI: 10.1021/np201002x
BindingDB Entry DOI: 10.7270/Q2Z320P2
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM220121
PNG
(US9271961, Cloxazolam)
Show SMILES Clc1ccc2NC(=O)CN3CCOC3(c3ccccc3Cl)c2c1
Show InChI InChI=1/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)
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 1.50E+3n/an/an/an/an/an/an/an/a



The Trustees of the University of Pennsylvania

US Patent


Assay Description
Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...

US Patent US9271961 (2016)


BindingDB Entry DOI: 10.7270/Q27W6B22
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50396749
PNG
(CHEMBL2172258)
Show SMILES Oc1[nH]c(=O)sc1CC(=O)Nc1ccccc1O
Show InChI InChI=1S/C11H10N2O4S/c14-7-4-2-1-3-6(7)12-9(15)5-8-10(16)13-11(17)18-8/h1-4,14,16H,5H2,(H,12,15)(H,13,17)
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 2.00E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry

J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
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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 2.10E+3 -33.0n/an/an/an/an/a7.030



The University of Birmingham



Assay Description
Enzyme activity was measured in the reductive direction against varying concentrations of androsterone. Initial velocities were measured by observing...

Cancer Res 64: 1802-10 (2004)


BindingDB Entry DOI: 10.7270/Q2JS9NPR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50396748
PNG
(CHEMBL366350)
Show SMILES O=C1CCC2(Nc3ccccc3N12)c1ccccc1
Show InChI InChI=1/C16H14N2O/c19-15-10-11-16(12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)18(15)16/h1-9,17H,10-11H2
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 2.73E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AKR1C3 assessed as S-tetralol oxidation by Cheng-Prusoff equation analysis

J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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 3.10E+3 -32.0n/an/an/an/an/a7.030



The University of Birmingham



Assay Description
Enzyme activity was measured in the reductive direction against varying concentrations of androsterone. Initial velocities were measured by observing...

Cancer Res 64: 1802-10 (2004)


BindingDB Entry DOI: 10.7270/Q2JS9NPR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50396731
PNG
(CHEMBL2172254)
Show SMILES OC(=O)COc1ccc2c(c1)oc(=O)c1ccccc21
Show InChI InChI=1S/C15H10O5/c16-14(17)8-19-9-5-6-11-10-3-1-2-4-12(10)15(18)20-13(11)7-9/h1-7H,8H2,(H,16,17)
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 4.00E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry

J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50219490
PNG
(3-Bromo-5-phenylsalicylc acid | 5-bromo-4-hydroxyb...)
Show SMILES OC(=O)c1cc(cc(Br)c1O)-c1ccccc1
Show InChI InChI=1S/C13H9BrO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
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 4.20E+3n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant type 2 3-alpha-HSD expressed in Escherichia coli JM109

J Med Chem 52: 3259-64 (2009)


Article DOI: 10.1021/jm9001633
BindingDB Entry DOI: 10.7270/Q2765F6T
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM220116
PNG
(US9271961, CBM)
Show SMILES COc1ccc2n(cc(CNC(C)=O)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H17ClN2O3/c1-12(23)21-10-14-11-22(18-8-7-16(25-2)9-17(14)18)19(24)13-3-5-15(20)6-4-13/h3-9,11H,10H2,1-2H3,(H,21,23)
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US Patent
 6.00E+3n/an/an/an/an/an/an/an/a



The Trustees of the University of Pennsylvania

US Patent


Assay Description
Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...

US Patent US9271961 (2016)


BindingDB Entry DOI: 10.7270/Q27W6B22
More data for this
Ligand-Target Pair
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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US Patent
 8.20E+3n/an/an/an/an/an/an/an/a



The Trustees of the University of Pennsylvania

US Patent


Assay Description
Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...

US Patent US9271961 (2016)


BindingDB Entry DOI: 10.7270/Q27W6B22
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50396739
PNG
(CHEMBL2172243)
Show SMILES NC(=O)c1ccccc1\N=C\c1cccc(O)c1O
Show InChI InChI=1S/C14H12N2O3/c15-14(19)10-5-1-2-6-11(10)16-8-9-4-3-7-12(17)13(9)18/h1-8,17-18H,(H2,15,19)/b16-8+
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 1.20E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry

J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50293439
PNG
(2-(4-chlorobenzylidene)cyclopentylmethyl ether | C...)
Show SMILES COC1CCC\C1=C/c1ccc(Cl)cc1
Show InChI InChI=1/C13H15ClO/c1-15-13-4-2-3-11(13)9-10-5-7-12(14)8-6-10/h5-9,13H,2-4H2,1H3/b11-9+
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 1.62E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged AKR1C3 expressed in Escherichia coli BL21

Eur J Med Chem 44: 2563-71 (2009)


Article DOI: 10.1016/j.ejmech.2009.01.028
BindingDB Entry DOI: 10.7270/Q2319VW9
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50293436
PNG
(2-(4-chlorobenzylidene)cyclopentyl ethyl ether | C...)
Show SMILES CCOC1CCC\C1=C/c1ccc(Cl)cc1
Show InChI InChI=1/C14H17ClO/c1-2-16-14-5-3-4-12(14)10-11-6-8-13(15)9-7-11/h6-10,14H,2-5H2,1H3/b12-10+
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 2.05E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged AKR1C3 expressed in Escherichia coli BL21

Eur J Med Chem 44: 2563-71 (2009)


Article DOI: 10.1016/j.ejmech.2009.01.028
BindingDB Entry DOI: 10.7270/Q2319VW9
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50240769
PNG
(3-Phenyl-5-bromosalicylic acid | 5-Bromo-2-hydroxy...)
Show SMILES OC(=O)c1cc(Br)cc(c1O)-c1ccccc1
Show InChI InChI=1S/C13H9BrO3/c14-9-6-10(8-4-2-1-3-5-8)12(15)11(7-9)13(16)17/h1-7,15H,(H,16,17)
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 2.10E+4n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant type 2 3-alpha-HSD expressed in Escherichia coli JM109

J Med Chem 52: 3259-64 (2009)


Article DOI: 10.1021/jm9001633
BindingDB Entry DOI: 10.7270/Q2765F6T
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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 2.10E+4n/an/an/an/an/an/an/an/a



The Trustees of the University of Pennsylvania

US Patent


Assay Description
Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...

US Patent US9271961 (2016)


BindingDB Entry DOI: 10.7270/Q27W6B22
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50249792
PNG
(3,5-Dibromosalicylic acid | CHEMBL447448)
Show SMILES OC(=O)c1cc(Br)cc(Br)c1O
Show InChI InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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 2.30E+4n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant type 2 3-alpha-HSD expressed in Escherichia coli JM109

J Med Chem 52: 3259-64 (2009)


Article DOI: 10.1021/jm9001633
BindingDB Entry DOI: 10.7270/Q2765F6T
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50396748
PNG
(CHEMBL366350)
Show SMILES O=C1CCC2(Nc3ccccc3N12)c1ccccc1
Show InChI InChI=1/C16H14N2O/c19-15-10-11-16(12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)18(15)16/h1-9,17H,10-11H2
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 3.20E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry

J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50293435
PNG
(2-(4-Chlorobenzylidene)cyclopentanone | CHEMBL5623...)
Show SMILES Clc1ccc(C=C2CCCC2=O)cc1
Show InChI InChI=1S/C12H11ClO/c13-11-6-4-9(5-7-11)8-10-2-1-3-12(10)14/h4-8H,1-3H2/b10-8+
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 3.34E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged AKR1C3 expressed in Escherichia coli BL21

Eur J Med Chem 44: 2563-71 (2009)


Article DOI: 10.1016/j.ejmech.2009.01.028
BindingDB Entry DOI: 10.7270/Q2319VW9
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50396740
PNG
(CHEMBL2172242)
Show SMILES NC(=O)c1ccccc1\N=C\c1cccc(O)c1
Show InChI InChI=1S/C14H12N2O2/c15-14(18)12-6-1-2-7-13(12)16-9-10-4-3-5-11(17)8-10/h1-9,17H,(H2,15,18)/b16-9+
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 3.60E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry

J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM34643
PNG
(3-(2-carboxyethylamino)-2-naphthalenecarboxylic ac...)
Show SMILES OC(=O)CCNc1cc2ccccc2cc1C(O)=O
Show InChI InChI=1S/C14H13NO4/c16-13(17)5-6-15-12-8-10-4-2-1-3-9(10)7-11(12)14(18)19/h1-4,7-8,15H,5-6H2,(H,16,17)(H,18,19)
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 4.40E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry

J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50396732
PNG
(CHEMBL2172252)
Show SMILES OC(=O)c1cc(nc2ccccc12)-c1cccc(O)c1
Show InChI InChI=1S/C16H11NO3/c18-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)17-15/h1-9,18H,(H,19,20)
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 5.40E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry

J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50293437
PNG
(3-Phenylcyclopentanecarboxylic acid | CHEMBL554283)
Show SMILES OC(=O)C1CCC(C1)c1ccccc1
Show InChI InChI=1/C12H14O2/c13-12(14)11-7-6-10(8-11)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14)
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 6.96E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged AKR1C3 expressed in Escherichia coli BL21

Eur J Med Chem 44: 2563-71 (2009)


Article DOI: 10.1016/j.ejmech.2009.01.028
BindingDB Entry DOI: 10.7270/Q2319VW9
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50396736
PNG
(CHEMBL2172249)
Show SMILES OC(=O)c1cccc(NCC(=O)c2ccccc2)c1
Show InChI InChI=1S/C15H13NO3/c17-14(11-5-2-1-3-6-11)10-16-13-8-4-7-12(9-13)15(18)19/h1-9,16H,10H2,(H,18,19)
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 7.20E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry

J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50396729
PNG
(CHEMBL1414132)
Show SMILES O=C(c1ccccc1)c1ccc2OCC(=O)NCc2c1
Show InChI InChI=1S/C16H13NO3/c18-15-10-20-14-7-6-12(8-13(14)9-17-15)16(19)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,17,18)
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 7.60E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry

J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50396741
PNG
(CHEMBL2172240)
Show SMILES Cc1cc(oc1C)C(=O)Nc1ccc(O)c(c1)C(O)=O
Show InChI InChI=1S/C14H13NO5/c1-7-5-12(20-8(7)2)13(17)15-9-3-4-11(16)10(6-9)14(18)19/h3-6,16H,1-2H3,(H,15,17)(H,18,19)
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 8.20E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry

J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50396745
PNG
(CHEMBL1580175)
Show SMILES CC(=O)Nc1ccc(cc1)C(C#N)c1ccccc1
Show InChI InChI=1S/C16H14N2O/c1-12(19)18-15-9-7-14(8-10-15)16(11-17)13-5-3-2-4-6-13/h2-10,16H,1H3,(H,18,19)
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 8.70E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry

J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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 9.40E+4 -23.0n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...

J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50396735
PNG
(CHEMBL2172250)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C14H13NO4S/c1-10-5-7-13(8-6-10)20(18,19)15-12-4-2-3-11(9-12)14(16)17/h2-9,15H,1H3,(H,16,17)
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 1.11E+5n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry

J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50396733
PNG
(CHEMBL2172251)
Show SMILES Cc1ccn(Cc2cc(C(O)=O)c3ccccc3n2)n1
Show InChI InChI=1S/C15H13N3O2/c1-10-6-7-18(17-10)9-11-8-13(15(19)20)12-4-2-3-5-14(12)16-11/h2-8H,9H2,1H3,(H,19,20)
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 1.17E+5n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry

J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50396750
PNG
(CHEMBL2172259)
Show SMILES O=C(NCc1cc(=O)[nH]cn1)c1cc2ccccn2n1
Show InChI InChI=1S/C13H11N5O2/c19-12-5-9(15-8-16-12)7-14-13(20)11-6-10-3-1-2-4-18(10)17-11/h1-6,8H,7H2,(H,14,20)(H,15,16,19)
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 1.18E+5n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry

J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50396742
PNG
(CHEMBL1373742)
Show SMILES Cc1cc(C(=O)Nc2ccc(O)c(c2)C(O)=O)c(C)o1
Show InChI InChI=1S/C14H13NO5/c1-7-5-10(8(2)20-7)13(17)15-9-3-4-12(16)11(6-9)14(18)19/h3-6,16H,1-2H3,(H,15,17)(H,18,19)
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 1.18E+5n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry

J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50396738
PNG
(CHEMBL2172247)
Show SMILES OC(=O)c1cccc(Nc2nc3ccccc3[nH]2)c1
Show InChI InChI=1S/C14H11N3O2/c18-13(19)9-4-3-5-10(8-9)15-14-16-11-6-1-2-7-12(11)17-14/h1-8H,(H,18,19)(H2,15,16,17)
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 1.42E+5n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry

J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50396737
PNG
(CHEMBL2172248)
Show SMILES Cc1cc(Nc2cc(ccc2C)C(O)=O)nc(C)n1
Show InChI InChI=1S/C14H15N3O2/c1-8-4-5-11(14(18)19)7-12(8)17-13-6-9(2)15-10(3)16-13/h4-7H,1-3H3,(H,18,19)(H,15,16,17)
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 1.44E+5n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry

J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50396734
PNG
(CHEMBL1896308)
Show SMILES CN(c1ccc(cc1)C(O)=O)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C14H13NO4S/c1-15(12-9-7-11(8-10-12)14(16)17)20(18,19)13-5-3-2-4-6-13/h2-10H,1H3,(H,16,17)
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 1.48E+5n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry

J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))		BDBM50396730
PNG
(CHEMBL1328030)
Show SMILES OC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C13H13NO4S/c15-13(16)7-8-14-19(17,18)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,14H,7-8H2,(H,15,16)
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 1.48E+5n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry

J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
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
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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US Patent
n/an/a 0.0900n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...

US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
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