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Compile Data Set for Download or QSAR

Found 89 hits with Last Name = 'maltais' and Initial = 'r'   
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
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50369432
PNG
(CHEMBL1627465)
Show SMILES CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@]23C)cc1
Show InChI InChI=1S/C29H39NO4S/c1-27(2,3)21-8-5-19(6-9-21)18-29(31)16-14-26-25-11-7-20-17-22(34-35(30,32)33)10-12-23(20)24(25)13-15-28(26,29)4/h5-6,8-10,12,17,24-26,31H,7,11,13-16,18H2,1-4H3,(H2,30,32,33)/t24-,25-,26+,28+,29-/m1/s1
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n/an/a 0.0300n/an/an/an/an/an/a



CHU de Qu£bec - Research Center

Curated by ChEMBL


Assay Description
Irreversible inhibition of human steroid sulfatase expressed in HEK293 cells using [3H] E1S as substrate after 2 hrs by liquid scintillation counting...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115368
BindingDB Entry DOI: 10.7270/Q2V98CNK
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50545255
PNG
(CHEMBL4643348)
Show SMILES [H][C@@]12CC[C@@](O)(Cc3ccc(cc3)C(C)(C)C)C1(C)CC[C@]1([H])c3cc(OC)c(OS(N)(=O)=O)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C30H41NO5S/c1-28(2,3)21-9-6-19(7-10-21)18-30(32)15-13-25-23-11-8-20-16-27(36-37(31,33)34)26(35-5)17-24(20)22(23)12-14-29(25,30)4/h6-7,9-10,16-17,22-23,25,32H,8,11-15,18H2,1-5H3,(H2,31,33,34)/t22-,23+,25-,29?,30+/m0/s1
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n/an/a 0.0400n/an/an/an/an/an/a



CHU de Qu£bec - Research Center

Curated by ChEMBL


Assay Description
Irreversible inhibition of human steroid sulfatase expressed in HEK293 cells using [3H] E1S as substrate after 2 hrs by liquid scintillation counting...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115368
BindingDB Entry DOI: 10.7270/Q2V98CNK
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50168219
PNG
(CHEMBL3805209)
Show SMILES [H][C@@]12CC[C@@](O)(Cc3ccccc3)[C@@]1(C)CC[C@]1([H])c3cc(OC)c(OS(N)(=O)=O)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C26H33NO5S/c1-25-12-10-19-20(22(25)11-13-26(25,28)16-17-6-4-3-5-7-17)9-8-18-14-24(32-33(27,29)30)23(31-2)15-21(18)19/h3-7,14-15,19-20,22,28H,8-13,16H2,1-2H3,(H2,27,29,30)/t19-,20+,22-,25-,26+/m0/s1
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n/an/a 0.0500n/an/an/an/an/an/a



CHU de Qu£bec - Research Center (CHUL, T4)

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase (unknown origin) expressed in HEK293 cells assessed as reduction in transformation of [3H]-E1S to E1 after 2 hrs by l...

Eur J Med Chem 119: 169-82 (2016)


Article DOI: 10.1016/j.ejmech.2016.04.044
BindingDB Entry DOI: 10.7270/Q2QR503Z
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50369432
PNG
(CHEMBL1627465)
Show SMILES CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@]23C)cc1
Show InChI InChI=1S/C29H39NO4S/c1-27(2,3)21-8-5-19(6-9-21)18-29(31)16-14-26-25-11-7-20-17-22(34-35(30,32)33)10-12-23(20)24(25)13-15-28(26,29)4/h5-6,8-10,12,17,24-26,31H,7,11,13-16,18H2,1-4H3,(H2,30,32,33)/t24-,25-,26+,28+,29-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



CHU de Qu£bec - Research Center

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase (unknown origin) expressed in HEK293 cells using [3H] E1S as substrate after 2 hrs by scintillation counting method

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115368
BindingDB Entry DOI: 10.7270/Q2V98CNK
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50545254
PNG
(CHEMBL4639657)
Show SMILES [H][C@@]12CC[C@@](O)(CNS(=O)(=O)c3cccc4c(cccc34)N(C)C)[C@@]1(C)CC[C@]1([H])c3ccc(OS(N)(=O)=O)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C31H39N3O6S2/c1-30-16-14-23-22-13-11-21(40-42(32,38)39)18-20(22)10-12-24(23)27(30)15-17-31(30,35)19-33-41(36,37)29-9-5-6-25-26(29)7-4-8-28(25)34(2)3/h4-9,11,13,18,23-24,27,33,35H,10,12,14-17,19H2,1-3H3,(H2,32,38,39)/t23-,24-,27+,30+,31-/m1/s1
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n/an/a 2.10n/an/an/an/an/an/a



CHU de Qu£bec - Research Center

Curated by ChEMBL


Assay Description
Irreversible inhibition of steroid sulfatase (unknown origin) expressed in HEK293 cells using [3H] E1S as substrate after 2 hrs by scintillation coun...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115368
BindingDB Entry DOI: 10.7270/Q2V98CNK
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50193084
PNG
(CHEMBL3910182)
Show SMILES COc1ccc(CN(Cc2ccc(cc2)C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)Cc2ccccn2)cc1
Show InChI InChI=1S/C31H32N4O5S/c1-39-29-12-7-24(8-13-29)20-34(22-28-4-2-3-16-33-28)19-23-5-9-26(10-6-23)31(36)35-17-15-25-11-14-30(18-27(25)21-35)40-41(32,37)38/h2-14,16,18H,15,17,19-22H2,1H3,(H2,32,37,38)
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n/an/a 3.90n/an/an/an/an/an/a



CHU de Qu£bec - Research Center (CHUL, T4)

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase (unknown origin) expressed in HEK293 cells assessed as reduction in transformation of [3H]-E1S to E1 after 2 hrs by l...

Eur J Med Chem 119: 169-82 (2016)


Article DOI: 10.1016/j.ejmech.2016.04.044
BindingDB Entry DOI: 10.7270/Q2QR503Z
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))		BDBM50350421
PNG
(CHEMBL1813731)
Show SMILES C[C@@H]1CN([C@@H](C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]23)C1)S(=O)(=O)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C33H47F3N2O4S/c1-21-19-38(43(41,42)28-8-6-5-7-27(28)33(34,35)36)22(2)18-37(21)20-32(40)16-15-30(3)23(17-32)9-10-24-25-11-12-29(39)31(25,4)14-13-26(24)30/h5-8,21-26,40H,9-20H2,1-4H3/t21-,22+,23+,24+,25+,26+,30+,31+,32-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



CHU de Qu£bec-Research Center

Curated by ChEMBL


Assay Description
Inhibition of 17betaHSD3 (unknown origin) transfected in HEK293 cells

Bioorg Med Chem Lett 26: 2179-83 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.069
BindingDB Entry DOI: 10.7270/Q2FT8Q2J
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))		BDBM50350421
PNG
(CHEMBL1813731)
Show SMILES C[C@@H]1CN([C@@H](C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]23)C1)S(=O)(=O)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C33H47F3N2O4S/c1-21-19-38(43(41,42)28-8-6-5-7-27(28)33(34,35)36)22(2)18-37(21)20-32(40)16-15-30(3)23(17-32)9-10-24-25-11-12-29(39)31(25,4)14-13-26(24)30/h5-8,21-26,40H,9-20H2,1-4H3/t21-,22+,23+,24+,25+,26+,30+,31+,32-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



CHUQ (CHUL)-Research Center

Curated by ChEMBL


Assay Description
Inhibition of 17Beta-HSD3 expressed in intact HEK293 cells assessed as transformation of [14C]-4-androstene-3,17-dione into [14C]-testosterone in pre...

Bioorg Med Chem 19: 4652-68 (2011)


Article DOI: 10.1016/j.bmc.2011.06.003
BindingDB Entry DOI: 10.7270/Q2222V4T
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50193082
PNG
(CHEMBL3953180)
Show SMILES Cc1ccc(CN(Cc2ccco2)Cc2ccc(cc2)C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)s1
Show InChI InChI=1S/C28H29N3O5S2/c1-20-4-11-27(37-20)19-30(18-26-3-2-14-35-26)16-21-5-7-23(8-6-21)28(32)31-13-12-22-9-10-25(15-24(22)17-31)36-38(29,33)34/h2-11,14-15H,12-13,16-19H2,1H3,(H2,29,33,34)
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n/an/a 8.90n/an/an/an/an/an/a



CHU de Qu£bec - Research Center (CHUL, T4)

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase (unknown origin) expressed in HEK293 cells assessed as reduction in transformation of [3H]-E1S to E1 after 2 hrs by l...

Eur J Med Chem 119: 169-82 (2016)


Article DOI: 10.1016/j.ejmech.2016.04.044
BindingDB Entry DOI: 10.7270/Q2QR503Z
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Rattus norvegicus)		BDBM50350421
PNG
(CHEMBL1813731)
Show SMILES C[C@@H]1CN([C@@H](C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]23)C1)S(=O)(=O)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C33H47F3N2O4S/c1-21-19-38(43(41,42)28-8-6-5-7-27(28)33(34,35)36)22(2)18-37(21)20-32(40)16-15-30(3)23(17-32)9-10-24-25-11-12-29(39)31(25,4)14-13-26(24)30/h5-8,21-26,40H,9-20H2,1-4H3/t21-,22+,23+,24+,25+,26+,30+,31+,32-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



CHU de Qu£bec-Research Center (CHUL)

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 in rat testes microsomes using [14C]-4-androstene-3,17-dione as substrate after 2 hrs

Bioorg Med Chem 23: 5433-51 (2015)


Article DOI: 10.1016/j.bmc.2015.07.049
BindingDB Entry DOI: 10.7270/Q20C4XHT
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50193083
PNG
(CHEMBL3981927)
Show SMILES NS(=O)(=O)Oc1ccc2CCN(Cc2c1)C(=O)c1ccc(CN(Cc2ccco2)Cc2ccccn2)cc1
Show InChI InChI=1S/C28H28N4O5S/c29-38(34,35)37-26-11-10-22-12-14-32(18-24(22)16-26)28(33)23-8-6-21(7-9-23)17-31(20-27-5-3-15-36-27)19-25-4-1-2-13-30-25/h1-11,13,15-16H,12,14,17-20H2,(H2,29,34,35)
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n/an/a 17n/an/an/an/an/an/a



CHU de Qu£bec - Research Center (CHUL, T4)

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase (unknown origin) expressed in HEK293 cells assessed as reduction in transformation of [3H]-E1S to E1 after 2 hrs by l...

Eur J Med Chem 119: 169-82 (2016)


Article DOI: 10.1016/j.ejmech.2016.04.044
BindingDB Entry DOI: 10.7270/Q2QR503Z
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM151585
PNG
(US11739089, Compound Ketoconazole | US8987315, Ket...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
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n/an/a 24n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) by fluorescence assay

J Med Chem 57: 204-22 (2014)


Article DOI: 10.1021/jm401639v
BindingDB Entry DOI: 10.7270/Q2V98C2Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM151585
PNG
(US11739089, Compound Ketoconazole | US8987315, Ket...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
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n/an/a 25n/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using AMMC by fluorescence assay

Bioorg Med Chem 22: 5847-59 (2014)


Article DOI: 10.1016/j.bmc.2014.09.026
BindingDB Entry DOI: 10.7270/Q2BG2S0T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50373700
PNG
(CHEMBL410242)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](Cc1cccc(c1)C(N)=O)[C@@H]2O |r|
Show InChI InChI=1S/C26H31NO3/c1-26-10-9-21-20-8-6-19(28)13-16(20)5-7-22(21)23(26)14-18(24(26)29)12-15-3-2-4-17(11-15)25(27)30/h2-4,6,8,11,13,18,21-24,28-29H,5,7,9-10,12,14H2,1H3,(H2,27,30)/t18-,21+,22+,23-,24-,26-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Inhibition of 17-beta HSD1 in human T47D cells assessed as transformation of [14C]E1 to [14C]E2 after 24 hrs by thin layer chromatography

J Med Chem 57: 204-22 (2014)


Article DOI: 10.1021/jm401639v
BindingDB Entry DOI: 10.7270/Q2V98C2Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50373700
PNG
(CHEMBL410242)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](Cc1cccc(c1)C(N)=O)[C@@H]2O |r|
Show InChI InChI=1S/C26H31NO3/c1-26-10-9-21-20-8-6-19(28)13-16(20)5-7-22(21)23(26)14-18(24(26)29)12-15-3-2-4-17(11-15)25(27)30/h2-4,6,8,11,13,18,21-24,28-29H,5,7,9-10,12,14H2,1H3,(H2,27,30)/t18-,21+,22+,23-,24-,26-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD1 in human T47D cells assessed as decrease in transformation of [14C]estrone to [14C]-estradiol after 24 hrs by thin layer ch...

ACS Med Chem Lett 2: 678-681 (2011)


Article DOI: 10.1021/ml200093v
BindingDB Entry DOI: 10.7270/Q23T9JCS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50366532
PNG
(CHEMBL518966)
Show SMILES CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1
Show InChI InChI=1S/C29H38O2/c1-27(2,3)21-8-5-19(6-9-21)18-29(31)16-14-26-25-11-7-20-17-22(30)10-12-23(20)24(25)13-15-28(26,29)4/h5-6,8-10,12,17,24-26,30-31H,7,11,13-16,18H2,1-4H3/t24-,25-,26+,28+,29-/m1/s1
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n/an/a 28n/an/an/an/an/an/a



CHU de Qu£bec - Research Center

Curated by ChEMBL


Assay Description
Reversible inhibition of steroid sulfatase in human JEG3 cells using [3H] E1S as substrate by scintillation counting method

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115368
BindingDB Entry DOI: 10.7270/Q2V98CNK
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Rattus norvegicus)		BDBM50111763
PNG
(CHEMBL3605211)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@]3(CC[C@]12C)CN(CC(=O)O3)S(=O)(=O)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C25H34N4O9/c1-12(2)13-3-5-14(6-4-13)22(34)27-11-18(38-24-21(33)20(32)17(10-26)37-24)16-9-15(30)23(36-16)29-8-7-19(31)28-25(29)35/h3-8,12,15-18,20-21,23-24,30,32-33H,9-11,26H2,1-2H3,(H,27,34)(H,28,31,35)/t15-,16+,17-,18+,20-,21-,23-,24+/m1/s1
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n/an/a 28n/an/an/an/an/an/a



CHU de Qu£bec-Research Center (CHUL)

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 in rat testes microsomes using [14C]-4-androstene-3,17-dione as substrate after 2 hrs

Bioorg Med Chem 23: 5433-51 (2015)


Article DOI: 10.1016/j.bmc.2015.07.049
BindingDB Entry DOI: 10.7270/Q20C4XHT
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))		BDBM50108810
PNG
(CHEMBL347019 | N-Adamantan-2-ylmethyl-N-(3-hydroxy...)
Show SMILES CCCC(=O)N(CC1C2CC3CC(C2)CC1C3)C[C@@]1(O)CC[C@@]2(C)C(CCC3C4CCC(=O)[C@@]4(C)CCC23)C1 |wU:18.20,22.25,33.37,wD:18.21,TLB:13:8:16:12.14.11,13:12:7.8.9:16,6:7:10.9.16:12.13.14,THB:11:12:7:10.9.16,11:10:7:12.13.14,(7.13,-12.46,;7.9,-11.14,;7.15,-9.8,;7.92,-8.47,;7.17,-7.13,;9.46,-8.48,;10.25,-7.15,;9.48,-5.82,;7.99,-5.4,;8,-3.8,;6.94,-2.58,;5.56,-3.15,;5.56,-4.68,;6.58,-5.97,;6.96,-5.04,;8.29,-4.53,;8.29,-3.06,;10.21,-9.83,;11.75,-9.83,;11.75,-11.37,;11.75,-8.29,;13.09,-7.52,;14.42,-8.29,;14.42,-6.75,;14.42,-9.83,;15.73,-10.6,;17.08,-9.85,;17.08,-8.31,;18.43,-7.55,;19.89,-8.03,;20.8,-6.8,;19.9,-5.55,;20.38,-4.09,;18.43,-6.01,;18.43,-4.47,;17.11,-5.23,;15.76,-5.98,;15.76,-7.52,;13.09,-10.6,)|
Show InChI InChI=1S/C35H55NO3/c1-4-5-32(38)36(20-28-24-15-22-14-23(17-24)18-25(28)16-22)21-35(39)13-12-33(2)26(19-35)6-7-27-29-8-9-31(37)34(29,3)11-10-30(27)33/h22-30,39H,4-21H2,1-3H3/t22?,23?,24?,25?,26?,27?,28?,29?,30?,33-,34-,35+/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Centre Hospitalier Universitaire de Qu£bec and Universit£ Laval

Curated by ChEMBL


Assay Description
Concentration to inhibit 50% activity of the Type-3 17-beta- hydroxysteroid dehydrogenase

J Med Chem 45: 640-53 (2002)


BindingDB Entry DOI: 10.7270/Q2K93881
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50366532
PNG
(CHEMBL518966)
Show SMILES CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1
Show InChI InChI=1S/C29H38O2/c1-27(2,3)21-8-5-19(6-9-21)18-29(31)16-14-26-25-11-7-20-17-22(30)10-12-23(20)24(25)13-15-28(26,29)4/h5-6,8-10,12,17,24-26,30-31H,7,11,13-16,18H2,1-4H3/t24-,25-,26+,28+,29-/m1/s1
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n/an/a 45n/an/an/an/an/an/a



CHU de Qu£bec - Research Center

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase (unknown origin) expressed in HEK293 cells using [3H] E1S as substrate after 2 hrs by scintillation counting method

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115368
BindingDB Entry DOI: 10.7270/Q2V98CNK
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))		BDBM50350422
PNG
(CHEMBL1813912)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@]5(CN(CCC(CN6CCOCC6)OC(=O)C6CCCCC6)C(=O)O5)CC[C@]34C)[C@@H]1CCC2=O |r|
Show InChI InChI=1S/C36H56N2O6/c1-34-15-16-36(22-26(34)8-9-28-29-10-11-31(39)35(29,2)14-12-30(28)34)24-38(33(41)44-36)17-13-27(23-37-18-20-42-21-19-37)43-32(40)25-6-4-3-5-7-25/h25-30H,3-24H2,1-2H3/t26-,27?,28-,29-,30-,34-,35-,36+/m0/s1
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n/an/a 51n/an/an/an/an/an/a



CHUQ (CHUL)-Research Center

Curated by ChEMBL


Assay Description
Inhibition of 17Beta-HSD3 expressed in intact HEK293 cells assessed as transformation of [14C]-4-androstene-3,17-dione into [14C]-testosterone in pre...

Bioorg Med Chem 19: 4652-68 (2011)


Article DOI: 10.1016/j.bmc.2011.06.003
BindingDB Entry DOI: 10.7270/Q2222V4T
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))		BDBM50108814
PNG
(CHEMBL158995 | Cyclopropanecarboxylic acid (3-hydr...)
Show SMILES CCCCCCCCN(C[C@@]1(O)CC[C@@]2(C)C(CCC3C4CCC(=O)[C@@]4(C)CCC23)C1)C(=O)C1CC1
Show InChI InChI=1S/C32H53NO3/c1-4-5-6-7-8-9-20-33(29(35)23-10-11-23)22-32(36)19-18-30(2)24(21-32)12-13-25-26-14-15-28(34)31(26,3)17-16-27(25)30/h23-27,36H,4-22H2,1-3H3/t24?,25?,26?,27?,30-,31-,32+/m0/s1
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n/an/a 57n/an/an/an/an/an/a



Centre Hospitalier Universitaire de Qu£bec and Universit£ Laval

Curated by ChEMBL


Assay Description
The ability to inhibit the Type-3 17-beta- hydroxysteroid dehydrogenase activity in transfected human embryonic kidney (HEK)-293 cells experiment 2

J Med Chem 45: 640-53 (2002)


BindingDB Entry DOI: 10.7270/Q2K93881
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))		BDBM50093902
PNG
((3R,10S,13S)-3-Benzyl-3-hydroxy-10,13-dimethyl-hex...)
Show SMILES C[C@]12CCC3C(CCC4C[C@@](O)(Cc5ccccc5)CC[C@]34C)C1CCC2=O
Show InChI InChI=1S/C26H36O2/c1-24-14-15-26(28,16-18-6-4-3-5-7-18)17-19(24)8-9-20-21-10-11-23(27)25(21,2)13-12-22(20)24/h3-7,19-22,28H,8-17H2,1-2H3/t19?,20?,21?,22?,24-,25-,26-/m0/s1
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n/an/a 57n/an/an/an/an/an/a



Centre Hospitalier Universitaire de Qu£bec and Universit£ Laval

Curated by ChEMBL


Assay Description
The ability to inhibit the Type-3 17-beta- hydroxysteroid dehydrogenase activity in transfected human embryonic kidney (HEK)-293 cells experiment 1

J Med Chem 45: 640-53 (2002)


BindingDB Entry DOI: 10.7270/Q2K93881
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))		BDBM50108810
PNG
(CHEMBL347019 | N-Adamantan-2-ylmethyl-N-(3-hydroxy...)
Show SMILES CCCC(=O)N(CC1C2CC3CC(C2)CC1C3)C[C@@]1(O)CC[C@@]2(C)C(CCC3C4CCC(=O)[C@@]4(C)CCC23)C1 |wU:18.20,22.25,33.37,wD:18.21,TLB:13:8:16:12.14.11,13:12:7.8.9:16,6:7:10.9.16:12.13.14,THB:11:12:7:10.9.16,11:10:7:12.13.14,(7.13,-12.46,;7.9,-11.14,;7.15,-9.8,;7.92,-8.47,;7.17,-7.13,;9.46,-8.48,;10.25,-7.15,;9.48,-5.82,;7.99,-5.4,;8,-3.8,;6.94,-2.58,;5.56,-3.15,;5.56,-4.68,;6.58,-5.97,;6.96,-5.04,;8.29,-4.53,;8.29,-3.06,;10.21,-9.83,;11.75,-9.83,;11.75,-11.37,;11.75,-8.29,;13.09,-7.52,;14.42,-8.29,;14.42,-6.75,;14.42,-9.83,;15.73,-10.6,;17.08,-9.85,;17.08,-8.31,;18.43,-7.55,;19.89,-8.03,;20.8,-6.8,;19.9,-5.55,;20.38,-4.09,;18.43,-6.01,;18.43,-4.47,;17.11,-5.23,;15.76,-5.98,;15.76,-7.52,;13.09,-10.6,)|
Show InChI InChI=1S/C35H55NO3/c1-4-5-32(38)36(20-28-24-15-22-14-23(17-24)18-25(28)16-22)21-35(39)13-12-33(2)26(19-35)6-7-27-29-8-9-31(37)34(29,3)11-10-30(27)33/h22-30,39H,4-21H2,1-3H3/t22?,23?,24?,25?,26?,27?,28?,29?,30?,33-,34-,35+/m0/s1
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n/an/a 57n/an/an/an/an/an/a



Centre Hospitalier Universitaire de Qu£bec and Universit£ Laval

Curated by ChEMBL


Assay Description
Concentration to inhibit 50% activity of the Type-3 17-beta- hydroxysteroid dehydrogenase

J Med Chem 45: 640-53 (2002)


BindingDB Entry DOI: 10.7270/Q2K93881
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Rattus norvegicus)		BDBM50528377
PNG
(CHEMBL4451878)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(O)CN1CC(C)N(CC1C)S(=O)(=O)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C33H41F3N2O4S/c1-20-18-38(43(41,42)30-7-5-4-6-28(30)33(34,35)36)21(2)17-37(20)19-29(39)23-9-10-24-22(16-23)8-11-26-25(24)14-15-32(3)27(26)12-13-31(32)40/h4-7,9-10,16,20-21,25-27,29,39H,8,11-15,17-19H2,1-3H3/t20?,21?,25-,26-,27+,29?,32+/m1/s1
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n/an/a 60n/an/an/an/an/an/a



CHU de Queb£c-Research Center

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 in Sprague-Dawley rat testes microsomal fraction assessed as reduction in [14C]-testosterone formation from [14C]-4-androst...

J Med Chem 62: 7070-7088 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00624
BindingDB Entry DOI: 10.7270/Q2B56P6P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50400509
PNG
(CHEMBL2203397)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(CCBr)ccc34)[C@@H]1C[C@H](Cc1cccc(c1)C(N)=O)[C@@H]2O |r|
Show InChI InChI=1S/C28H34BrNO2/c1-28-11-9-23-22-7-5-17(10-12-29)13-19(22)6-8-24(23)25(28)16-21(26(28)31)15-18-3-2-4-20(14-18)27(30)32/h2-5,7,13-14,21,23-26,31H,6,8-12,15-16H2,1H3,(H2,30,32)/t21-,23+,24+,25-,26-,28-/m0/s1
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n/an/a 68n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Inhibition of 17-beta HSD1 in human T47D cells assessed as transformation of [14C]E1 to [14C]E2 after 24 hrs by thin layer chromatography

J Med Chem 57: 204-22 (2014)


Article DOI: 10.1021/jm401639v
BindingDB Entry DOI: 10.7270/Q2V98C2Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50400509
PNG
(CHEMBL2203397)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(CCBr)ccc34)[C@@H]1C[C@H](Cc1cccc(c1)C(N)=O)[C@@H]2O |r|
Show InChI InChI=1S/C28H34BrNO2/c1-28-11-9-23-22-7-5-17(10-12-29)13-19(22)6-8-24(23)25(28)16-21(26(28)31)15-18-3-2-4-20(14-18)27(30)32/h2-5,7,13-14,21,23-26,31H,6,8-12,15-16H2,1H3,(H2,30,32)/t21-,23+,24+,25-,26-,28-/m0/s1
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n/an/a 68n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD1 in human T47D cells assessed as decrease in transformation of [14C]estrone to [14C]-estradiol after 24 hrs by thin layer ch...

ACS Med Chem Lett 2: 678-681 (2011)


Article DOI: 10.1021/ml200093v
BindingDB Entry DOI: 10.7270/Q23T9JCS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50545253
PNG
(CHEMBL4632735)
Show SMILES [H][C@@]12CC[C@@](O)(CNS(=O)(=O)c3cccc4c(cccc34)N(C)C)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C31H38N2O4S/c1-30-16-14-23-22-13-11-21(34)18-20(22)10-12-24(23)27(30)15-17-31(30,35)19-32-38(36,37)29-9-5-6-25-26(29)7-4-8-28(25)33(2)3/h4-9,11,13,18,23-24,27,32,34-35H,10,12,14-17,19H2,1-3H3/t23-,24-,27+,30+,31-/m1/s1
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n/an/a 69n/an/an/an/an/an/a



CHU de Qu£bec - Research Center

Curated by ChEMBL


Assay Description
Reversible inhibition of steroid sulfatase (unknown origin) expressed in HEK293 cells using [3H] E1S as substrate after 2 hrs by scintillation counti...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115368
BindingDB Entry DOI: 10.7270/Q2V98CNK
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))		BDBM50108813
PNG
(2-[9a,11a-dimethyl-1,2'-dioxospiro[perhydrocyclope...)
Show SMILES C[C@]12CCC3C(CCC4C[C@@]5(CN(CC(CN6CCOCC6)OC(=O)CCC6CCCC6)C(=O)O5)CC[C@]34C)C1CCC2=O
Show InChI InChI=1S/C36H56N2O6/c1-34-15-16-36(21-26(34)8-9-28-29-10-11-31(39)35(29,2)14-13-30(28)34)24-38(33(41)44-36)23-27(22-37-17-19-42-20-18-37)43-32(40)12-7-25-5-3-4-6-25/h25-30H,3-24H2,1-2H3/t26?,27?,28?,29?,30?,34-,35-,36+/m0/s1
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n/an/a 74n/an/an/an/an/an/a



Centre Hospitalier Universitaire de Qu£bec and Universit£ Laval

Curated by ChEMBL


Assay Description
Concentration to inhibit 50% activity of the Type-3 17-beta- hydroxysteroid dehydrogenase

J Med Chem 45: 640-53 (2002)


BindingDB Entry DOI: 10.7270/Q2K93881
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))		BDBM50108811
PNG
(3-[(Adamantan-2-ylmethyl-butyl-amino)-methyl]-3-hy...)
Show SMILES CCCCN(CC1C2CC3CC(C2)CC1C3)C[C@@]1(O)CC[C@@]2(C)C(CCC3C4CCC(=O)[C@@]4(C)CCC23)C1 |wU:17.19,21.24,32.36,wD:17.20,TLB:15:14:12:9.8.10,5:6:9.8.15:11.12.13,THB:15:9:12:14.6.13,5:6:12:9.8.10,10:9:6:11.12.13,10:11:6:9.8.15,(7.13,-12.46,;7.9,-11.14,;7.15,-9.8,;7.92,-8.47,;9.46,-8.48,;10.25,-7.15,;9.48,-5.82,;7.99,-5.4,;8,-3.8,;6.94,-2.58,;5.56,-3.15,;5.56,-4.68,;6.58,-5.97,;6.96,-5.04,;8.29,-4.53,;8.29,-3.06,;10.21,-9.83,;11.75,-9.83,;11.75,-11.37,;11.75,-8.29,;13.09,-7.52,;14.42,-8.29,;14.42,-6.75,;14.42,-9.83,;15.73,-10.6,;17.08,-9.85,;17.08,-8.31,;18.43,-7.55,;19.89,-8.03,;20.8,-6.8,;19.9,-5.55,;20.38,-4.09,;18.43,-6.01,;18.43,-4.47,;17.11,-5.23,;15.76,-5.98,;15.76,-7.52,;13.09,-10.6,)|
Show InChI InChI=1S/C35H57NO2/c1-4-5-14-36(21-29-25-16-23-15-24(18-25)19-26(29)17-23)22-35(38)13-12-33(2)27(20-35)6-7-28-30-8-9-32(37)34(30,3)11-10-31(28)33/h23-31,38H,4-22H2,1-3H3/t23?,24?,25?,26?,27?,28?,29?,30?,31?,33-,34-,35+/m0/s1
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n/an/a 80n/an/an/an/an/an/a



Centre Hospitalier Universitaire de Qu£bec and Universit£ Laval

Curated by ChEMBL


Assay Description
Concentration to inhibit 50% activity of the Type-3 17-beta- hydroxysteroid dehydrogenase

J Med Chem 45: 640-53 (2002)


BindingDB Entry DOI: 10.7270/Q2K93881
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Rattus norvegicus)		BDBM50443289
PNG
(CHEMBL3088217)
Show SMILES CC1CN(C(C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]23)C1)S(=O)(=O)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C33H47F3N2O4S/c1-21-19-38(43(41,42)28-8-6-5-7-27(28)33(34,35)36)22(2)18-37(21)20-32(40)16-15-30(3)23(17-32)9-10-24-25-11-12-29(39)31(25,4)14-13-26(24)30/h5-8,21-26,40H,9-20H2,1-4H3/t21?,22?,23-,24-,25-,26-,30-,31-,32+/m0/s1
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n/an/a 80n/an/an/an/an/an/a



CHU de Queb£c-Research Center

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 in Sprague-Dawley rat testes microsomal fraction assessed as reduction in [14C]-testosterone formation from [14C]-4-androst...

J Med Chem 62: 7070-7088 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00624
BindingDB Entry DOI: 10.7270/Q2B56P6P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))		BDBM50108812
PNG
(CHEMBL160184 | Cyclopropanecarboxylic acid cyclohe...)
Show SMILES C[C@]12CCC3C(CCC4C[C@@](O)(CN(CC5CCCCC5)C(=O)C5CC5)CC[C@]34C)C1CCC2=O
Show InChI InChI=1S/C31H49NO3/c1-29-16-17-31(35,20-32(28(34)22-8-9-22)19-21-6-4-3-5-7-21)18-23(29)10-11-24-25-12-13-27(33)30(25,2)15-14-26(24)29/h21-26,35H,3-20H2,1-2H3/t23?,24?,25?,26?,29-,30-,31+/m0/s1
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n/an/a 85n/an/an/an/an/an/a



Centre Hospitalier Universitaire de Qu£bec and Universit£ Laval

Curated by ChEMBL


Assay Description
Concentration to inhibit 50% activity of the Type-3 17-beta- hydroxysteroid dehydrogenase

J Med Chem 45: 640-53 (2002)


BindingDB Entry DOI: 10.7270/Q2K93881
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))		BDBM50350421
PNG
(CHEMBL1813731)
Show SMILES C[C@@H]1CN([C@@H](C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]23)C1)S(=O)(=O)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C33H47F3N2O4S/c1-21-19-38(43(41,42)28-8-6-5-7-27(28)33(34,35)36)22(2)18-37(21)20-32(40)16-15-30(3)23(17-32)9-10-24-25-11-12-29(39)31(25,4)14-13-26(24)30/h5-8,21-26,40H,9-20H2,1-4H3/t21-,22+,23+,24+,25+,26+,30+,31+,32-/m1/s1
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n/an/a 85n/an/an/an/an/an/a



CHU de Qu£bec-Research Center

Curated by ChEMBL


Assay Description
Inhibition of 17betaHSD3 (unknown origin) transfected in human LNCAP cells assessed as conversion of [14C]-4-androstene-3,17-dione into [14C]-testost...

Bioorg Med Chem Lett 26: 2179-83 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.069
BindingDB Entry DOI: 10.7270/Q2FT8Q2J
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Rattus norvegicus)		BDBM50111764
PNG
(CHEMBL3605212)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@]3(CC[C@]12C)CN(CC(=O)O3)C(=O)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C22H35N5O9/c23-10-14-18(31)19(32)21(35-14)36-15(11-24-5-2-7-26-6-1-3-17(26)30)13-9-12(28)20(34-13)27-8-4-16(29)25-22(27)33/h4,8,12-15,18-21,24,28,31-32H,1-3,5-7,9-11,23H2,(H,25,29,33)/t12-,13+,14-,15+,18-,19-,20-,21+/m1/s1
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n/an/a 88n/an/an/an/an/an/a



CHU de Qu£bec-Research Center (CHUL)

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 in rat testes microsomes using [14C]-4-androstene-3,17-dione as substrate after 2 hrs

Bioorg Med Chem 23: 5433-51 (2015)


Article DOI: 10.1016/j.bmc.2015.07.049
BindingDB Entry DOI: 10.7270/Q20C4XHT
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Rattus norvegicus)		BDBM17639
PNG
((1S,2S,5R,7S,10R,11S,15S)-5-hydroxy-2,15-dimethylt...)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C
Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1
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n/an/a 90n/an/an/an/an/an/a



CHU de Qu£bec-Research Center (CHUL)

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 in rat testes microsomes using [14C]-4-androstene-3,17-dione as substrate after 2 hrs

Bioorg Med Chem 23: 5433-51 (2015)


Article DOI: 10.1016/j.bmc.2015.07.049
BindingDB Entry DOI: 10.7270/Q20C4XHT
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))		BDBM50443289
PNG
(CHEMBL3088217)
Show SMILES CC1CN(C(C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]23)C1)S(=O)(=O)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C33H47F3N2O4S/c1-21-19-38(43(41,42)28-8-6-5-7-27(28)33(34,35)36)22(2)18-37(21)20-32(40)16-15-30(3)23(17-32)9-10-24-25-11-12-29(39)31(25,4)14-13-26(24)30/h5-8,21-26,40H,9-20H2,1-4H3/t21?,22?,23-,24-,25-,26-,30-,31-,32+/m0/s1
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n/an/a 90n/an/an/an/an/an/a



CHU de Queb£c-Research Center

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 (unknown origin) expressed in human LNCAP cells assessed as reduction in [14C]-testosterone formation from [14C]-4-androste...

J Med Chem 62: 7070-7088 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00624
BindingDB Entry DOI: 10.7270/Q2B56P6P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50400509
PNG
(CHEMBL2203397)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(CCBr)ccc34)[C@@H]1C[C@H](Cc1cccc(c1)C(N)=O)[C@@H]2O |r|
Show InChI InChI=1S/C28H34BrNO2/c1-28-11-9-23-22-7-5-17(10-12-29)13-19(22)6-8-24(23)25(28)16-21(26(28)31)15-18-3-2-4-20(14-18)27(30)32/h2-5,7,13-14,21,23-26,31H,6,8-12,15-16H2,1H3,(H2,30,32)/t21-,23+,24+,25-,26-,28-/m0/s1
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n/an/a 97n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Inhibition of 17-beta HSD1 in human T47D cells

J Med Chem 57: 204-22 (2014)


Article DOI: 10.1021/jm401639v
BindingDB Entry DOI: 10.7270/Q2V98C2Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))		BDBM50093902
PNG
((3R,10S,13S)-3-Benzyl-3-hydroxy-10,13-dimethyl-hex...)
Show SMILES C[C@]12CCC3C(CCC4C[C@@](O)(Cc5ccccc5)CC[C@]34C)C1CCC2=O
Show InChI InChI=1S/C26H36O2/c1-24-14-15-26(28,16-18-6-4-3-5-7-18)17-19(24)8-9-20-21-10-11-23(27)25(21,2)13-12-22(20)24/h3-7,19-22,28H,8-17H2,1-2H3/t19?,20?,21?,22?,24-,25-,26-/m0/s1
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n/an/a 98n/an/an/an/an/an/a



Centre Hospitalier Universitaire de Qu£bec and Universit£ Laval

Curated by ChEMBL


Assay Description
The ability to inhibit the Type-3 17-beta- hydroxysteroid dehydrogenase activity in transfected human embryonic kidney (HEK)-293 cells experiment 3

J Med Chem 45: 640-53 (2002)


BindingDB Entry DOI: 10.7270/Q2K93881
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))		BDBM50528381
PNG
(CHEMBL4468509)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(=O)N1CC(C)N(CC1C)S(=O)(=O)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C32H37F3N2O4S/c1-19-18-37(42(40,41)28-7-5-4-6-27(28)32(33,34)35)20(2)17-36(19)30(39)22-9-10-23-21(16-22)8-11-25-24(23)14-15-31(3)26(25)12-13-29(31)38/h4-7,9-10,16,19-20,24-26H,8,11-15,17-18H2,1-3H3/t19?,20?,24-,25-,26+,31+/m1/s1
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n/an/a 100n/an/an/an/an/an/a



CHU de Queb£c-Research Center

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 (unknown origin) expressed in human LNCAP cells assessed as reduction in [14C]-testosterone formation from [14C]-4-androste...

J Med Chem 62: 7070-7088 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00624
BindingDB Entry DOI: 10.7270/Q2B56P6P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Rattus norvegicus)		BDBM50528383
PNG
(CHEMBL4445467)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(CCN4CC(C)N(CC4C)S(=O)(=O)c4ccccc4C(F)(F)F)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C33H41F3N2O3S/c1-21-20-38(42(40,41)30-7-5-4-6-29(30)33(34,35)36)22(2)19-37(21)17-15-23-8-10-25-24(18-23)9-11-27-26(25)14-16-32(3)28(27)12-13-31(32)39/h4-8,10,18,21-22,26-28H,9,11-17,19-20H2,1-3H3/t21?,22?,26-,27-,28+,32+/m1/s1
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n/an/a 100n/an/an/an/an/an/a



CHU de Queb£c-Research Center

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 in Sprague-Dawley rat testes microsomal fraction assessed as reduction in [14C]-testosterone formation from [14C]-4-androst...

J Med Chem 62: 7070-7088 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00624
BindingDB Entry DOI: 10.7270/Q2B56P6P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Rattus norvegicus)		BDBM50528381
PNG
(CHEMBL4468509)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(=O)N1CC(C)N(CC1C)S(=O)(=O)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C32H37F3N2O4S/c1-19-18-37(42(40,41)28-7-5-4-6-27(28)32(33,34)35)20(2)17-36(19)30(39)22-9-10-23-21(16-22)8-11-25-24(23)14-15-31(3)26(25)12-13-29(31)38/h4-7,9-10,16,19-20,24-26H,8,11-15,17-18H2,1-3H3/t19?,20?,24-,25-,26+,31+/m1/s1
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n/an/a 110n/an/an/an/an/an/a



CHU de Queb£c-Research Center

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 in Sprague-Dawley rat testes microsomal fraction assessed as reduction in [14C]-testosterone formation from [14C]-4-androst...

J Med Chem 62: 7070-7088 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00624
BindingDB Entry DOI: 10.7270/Q2B56P6P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))		BDBM50350421
PNG
(CHEMBL1813731)
Show SMILES C[C@@H]1CN([C@@H](C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]23)C1)S(=O)(=O)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C33H47F3N2O4S/c1-21-19-38(43(41,42)28-8-6-5-7-27(28)33(34,35)36)22(2)18-37(21)20-32(40)16-15-30(3)23(17-32)9-10-24-25-11-12-29(39)31(25,4)14-13-26(24)30/h5-8,21-26,40H,9-20H2,1-4H3/t21-,22+,23+,24+,25+,26+,30+,31+,32-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



CHU de Qu£bec - Research Center

Curated by ChEMBL


Assay Description
Inhibition of 17-beta-HSD3 (unknown origin) expressed in human LNCaP cells using [14C]-4-androstene-3,17-dione as substrate assessed as reduction of ...

Bioorg Med Chem 25: 2065-2073 (2017)


Article DOI: 10.1016/j.bmc.2017.02.008
BindingDB Entry DOI: 10.7270/Q2668GF6
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Rattus norvegicus)		BDBM50528382
PNG
(CHEMBL4515514)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3cc(CN4CC(C)N(CC4C)S(=O)(=O)c4ccccc4C(F)(F)F)c(O)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C32H39F3N2O4S/c1-19-17-37(42(40,41)29-7-5-4-6-27(29)32(33,34)35)20(2)16-36(19)18-22-14-25-21(15-28(22)38)8-9-24-23(25)12-13-31(3)26(24)10-11-30(31)39/h4-7,14-15,19-20,23-24,26,38H,8-13,16-18H2,1-3H3/t19?,20?,23-,24+,26-,31-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



CHU de Queb£c-Research Center

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 in Sprague-Dawley rat testes microsomal fraction assessed as reduction in [14C]-testosterone formation from [14C]-4-androst...

J Med Chem 62: 7070-7088 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00624
BindingDB Entry DOI: 10.7270/Q2B56P6P
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50121975
PNG
((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...)
Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |r,THB:20:19:12.13:16.15,10:12:18.19:16.15|
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin) using AMMC by fluorescence assay

Bioorg Med Chem 22: 5847-59 (2014)


Article DOI: 10.1016/j.bmc.2014.09.026
BindingDB Entry DOI: 10.7270/Q2BG2S0T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))		BDBM50528383
PNG
(CHEMBL4445467)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(CCN4CC(C)N(CC4C)S(=O)(=O)c4ccccc4C(F)(F)F)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C33H41F3N2O3S/c1-21-20-38(42(40,41)30-7-5-4-6-29(30)33(34,35)36)22(2)19-37(21)17-15-23-8-10-25-24(18-23)9-11-27-26(25)14-16-32(3)28(27)12-13-31(32)39/h4-8,10,18,21-22,26-28H,9,11-17,19-20H2,1-3H3/t21?,22?,26-,27-,28+,32+/m1/s1
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n/an/a 130n/an/an/an/an/an/a



CHU de Queb£c-Research Center

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 (unknown origin) expressed in human LNCAP cells assessed as reduction in [14C]-testosterone formation from [14C]-4-androste...

J Med Chem 62: 7070-7088 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00624
BindingDB Entry DOI: 10.7270/Q2B56P6P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))		BDBM50528377
PNG
(CHEMBL4451878)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(O)CN1CC(C)N(CC1C)S(=O)(=O)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C33H41F3N2O4S/c1-20-18-38(43(41,42)30-7-5-4-6-28(30)33(34,35)36)21(2)17-37(20)19-29(39)23-9-10-24-22(16-23)8-11-26-25(24)14-15-32(3)27(26)12-13-31(32)40/h4-7,9-10,16,20-21,25-27,29,39H,8,11-15,17-19H2,1-3H3/t20?,21?,25-,26-,27+,29?,32+/m1/s1
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n/an/a 140n/an/an/an/an/an/a



CHU de Queb£c-Research Center

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 (unknown origin) expressed in human LNCAP cells assessed as reduction in [14C]-testosterone formation from [14C]-4-androste...

J Med Chem 62: 7070-7088 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00624
BindingDB Entry DOI: 10.7270/Q2B56P6P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))		BDBM50528377
PNG
(CHEMBL4451878)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(O)CN1CC(C)N(CC1C)S(=O)(=O)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C33H41F3N2O4S/c1-20-18-38(43(41,42)30-7-5-4-6-28(30)33(34,35)36)21(2)17-37(20)19-29(39)23-9-10-24-22(16-23)8-11-26-25(24)14-15-32(3)27(26)12-13-31(32)40/h4-7,9-10,16,20-21,25-27,29,39H,8,11-15,17-19H2,1-3H3/t20?,21?,25-,26-,27+,29?,32+/m1/s1
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n/an/a 140n/an/an/an/an/an/a



CHU de Queb£c-Research Center

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 (unknown origin) expressed in human LNCAP cells assessed as reduction in [14C]-testosterone formation from [14C]-4-androste...

J Med Chem 62: 7070-7088 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00624
BindingDB Entry DOI: 10.7270/Q2B56P6P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))		BDBM50235625
PNG
(CHEMBL4076831)
Show SMILES [H][C@@]12CCC(=O)[C@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](O)(CN3C[C@H](C)N(C[C@H]3C)S(=O)(=O)c3ccccc3C(F)(F)F)CC[C@]12C |r|
Show InChI InChI=1S/C33H47F3N2O4S/c1-21-19-38(43(41,42)28-8-6-5-7-27(28)33(34,35)36)22(2)18-37(21)20-32(40)16-15-30(3)23(17-32)9-10-24-25-11-12-29(39)31(25,4)14-13-26(24)30/h5-8,21-26,40H,9-20H2,1-4H3/t21-,22+,23-,24+,25+,26+,30+,31-,32+/m1/s1
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n/an/a 150n/an/an/an/an/an/a



CHU de Qu£bec - Research Center

Curated by ChEMBL


Assay Description
Inhibition of 17-beta-HSD3 (unknown origin) expressed in human LNCaP cells using [14C]-4-androstene-3,17-dione as substrate assessed as reduction of ...

Bioorg Med Chem 25: 2065-2073 (2017)


Article DOI: 10.1016/j.bmc.2017.02.008
BindingDB Entry DOI: 10.7270/Q2668GF6
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50495475
PNG
(CHEMBL3108979)
Show SMILES [H][C@@]12C[C@H](Cc3cccc(c3)C(N)=O)[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(CCCBr)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C29H36BrNO2/c1-29-12-11-24-23-9-7-18(5-3-13-30)14-20(23)8-10-25(24)26(29)17-22(27(29)32)16-19-4-2-6-21(15-19)28(31)33/h2,4,6-7,9,14-15,22,24-27,32H,3,5,8,10-13,16-17H2,1H3,(H2,31,33)/t22-,24+,25+,26-,27-,29-/m0/s1
PDB
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n/an/a 153n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Inhibition of 17-beta HSD1 in human T47D cells assessed as transformation of [14C]E1 to [14C]E2 after 24 hrs by thin layer chromatography

J Med Chem 57: 204-22 (2014)


Article DOI: 10.1021/jm401639v
BindingDB Entry DOI: 10.7270/Q2V98C2Z
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Rattus norvegicus)		BDBM91713
PNG
(Androst-4-en-3,17-dione, 2 | Androst-4-ene-3,17-di...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O |t:8|
Show InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
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n/an/a 169n/an/an/an/an/an/a



CHU de Qu£bec-Research Center (CHUL)

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 in rat testes microsomes using [14C]-4-androstene-3,17-dione as substrate after 2 hrs

Bioorg Med Chem 23: 5433-51 (2015)


Article DOI: 10.1016/j.bmc.2015.07.049
BindingDB Entry DOI: 10.7270/Q20C4XHT
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))		BDBM50528382
PNG
(CHEMBL4515514)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3cc(CN4CC(C)N(CC4C)S(=O)(=O)c4ccccc4C(F)(F)F)c(O)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C32H39F3N2O4S/c1-19-17-37(42(40,41)29-7-5-4-6-27(29)32(33,34)35)20(2)16-36(19)18-22-14-25-21(15-28(22)38)8-9-24-23(25)12-13-31(3)26(24)10-11-30(31)39/h4-7,14-15,19-20,23-24,26,38H,8-13,16-18H2,1-3H3/t19?,20?,23-,24+,26-,31-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



CHU de Queb£c-Research Center

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 (unknown origin) expressed in human LNCAP cells assessed as reduction in [14C]-testosterone formation from [14C]-4-androste...

J Med Chem 62: 7070-7088 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00624
BindingDB Entry DOI: 10.7270/Q2B56P6P
More data for this
Ligand-Target Pair
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