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Compile Data Set for Download or QSAR

Found 605 hits Enz. Inhib. hit(s) with Target = 'Estradiol 17-beta-dehydrogenase 1'   
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 1 (17-beta-HSD1)


(Homo sapiens (Human))
BDBM17290
PNG
(E2-adenosine hybrid compound, 8 | EM-1745 | EM1745...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(CCCCCCCCC(=O)OCC1OC(C(O)C1O)n1cnc3c(N)ncnc13)[C@@H]2O
Show InChI InChI=1S/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22?,25-,26-,27+,28?,31?,32?,33+,36?,37+/m1/s1
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3 -50.6n/an/an/an/an/a7.537



CHUL



Assay Description
For steady-state kinetic study of hybrid inhibitors, a Fluorolog 3 instrument was used to monitor the fluorescent signal of NADPH formed during estra...


FASEB J 16: 1829-31 (2002)


Article DOI: 10.1096/fj.02-0026fje
BindingDB Entry DOI: 10.7270/Q23T9FGW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50179201
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](CCCCCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O
Show InChI InChI=1/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22-,25+,26+,27-,28+,31+,32+,33-,36+,37-/s2
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3n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 17beta-HSD1 expressed in HEK293 cell lysate assessed as conversion of radiolabeled estrone to estradiol


J Med Chem 51: 4188-99 (2008)


Article DOI: 10.1021/jm800054h
BindingDB Entry DOI: 10.7270/Q2Q81F0N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM17289
PNG
((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
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3n/an/an/an/an/an/an/an/a



CHUQ - Pavillon CHUL and Université Laval

Curated by ChEMBL


Assay Description
Inhibition of (unknown origin) 17beta-HSD1 assessed as conversion of [14C]estradiol to [14C]estrone using NADP+


Eur J Med Chem 43: 2298-306 (2008)


Article DOI: 10.1016/j.ejmech.2008.01.044
BindingDB Entry DOI: 10.7270/Q2P84BP6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50406414
PNG
(CHEMBL76061)
Show SMILES C[C@@]1(CCC2C(CCc3cc(O)ccc23)C1)C(=O)C#C
Show InChI InChI=1S/C18H20O2/c1-3-17(20)18(2)9-8-16-13(11-18)5-4-12-10-14(19)6-7-15(12)16/h1,6-7,10,13,16,19H,4-5,8-9,11H2,2H3/t13?,16?,18-/m0/s1
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2.80E+3n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Tested by protection experiments to demonstrate the inactivation of estradiol dehydrogenase and the kinetic parameter Ki app was reported at a concen...


J Med Chem 33: 2319-21 (1990)


Article DOI: 10.1021/jm00171a002
BindingDB Entry DOI: 10.7270/Q2765DB6
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50400841
PNG
(CHEMBL2205681)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1Cc1cn[nH]c21
Show InChI InChI=1/C19H22N2O/c1-19-7-6-15-14-5-3-13(22)8-11(14)2-4-16(15)17(19)9-12-10-20-21-18(12)19/h3,5,8,10,15-17,22H,2,4,6-7,9H2,1H3,(H,20,21)/t15-,16-,17+,19+/s2
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4.08E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human estradiol 17beta-dehydrogenase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM17289
PNG
((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
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9.50E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human estradiol 17beta-dehydrogenase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50400840
PNG
(CHEMBL2205682)
Show SMILES COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](Cc5cn[nH]c45)[C@@H]3CCc2c1
Show InChI InChI=1/C20H24N2O/c1-20-8-7-16-15-6-4-14(23-2)9-12(15)3-5-17(16)18(20)10-13-11-21-22-19(13)20/h4,6,9,11,16-18H,3,5,7-8,10H2,1-2H3,(H,21,22)/t16-,17-,18+,20+/s2
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1.28E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human estradiol 17beta-dehydrogenase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM48630
PNG
((8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14...)
Show SMILES COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2c1
Show InChI InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1
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2.40E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human estradiol 17beta-dehydrogenase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50015834
PNG
(CHEMBL307621 | Diastereomer-7-Methyl-7-(4,4,4-trif...)
Show SMILES C[C@@]1(CCC2C(CCc3cc(O)ccc23)C1)C(O)C#CC(F)(F)F
Show InChI InChI=1S/C19H21F3O2/c1-18(17(24)7-9-19(20,21)22)8-6-16-13(11-18)3-2-12-10-14(23)4-5-15(12)16/h4-5,10,13,16-17,23-24H,2-3,6,8,11H2,1H3/t13?,16?,17?,18-/m0/s1
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5.90E+4n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Tested for time-dependent inactivation of the enzyme that followed pseudo- first- order kinetics in the absence of NAD+ and the Ki values were report...


J Med Chem 33: 2319-21 (1990)


Article DOI: 10.1021/jm00171a002
BindingDB Entry DOI: 10.7270/Q2765DB6
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50015835
PNG
(CHEMBL75893 | Diastereomer-7-Methyl-7-(4,4,4-trifl...)
Show SMILES C[C@]1(CCC2C(CCc3cc(O)ccc23)C1)C(O)C#CC(F)(F)F
Show InChI InChI=1S/C19H21F3O2/c1-18(17(24)7-9-19(20,21)22)8-6-16-13(11-18)3-2-12-10-14(23)4-5-15(12)16/h4-5,10,13,16-17,23-24H,2-3,6,8,11H2,1H3/t13?,16?,17?,18-/m1/s1
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6.50E+4n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Tested for time-dependent inactivation of the enzyme that followed pseudo- first- order kinetics in the absence of NAD+ and the Ki values were report...


J Med Chem 33: 2319-21 (1990)


Article DOI: 10.1021/jm00171a002
BindingDB Entry DOI: 10.7270/Q2765DB6
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50400839
PNG
(CHEMBL2205683)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1Cc1cnoc21
Show InChI InChI=1/C19H21NO2/c1-19-7-6-15-14-5-3-13(21)8-11(14)2-4-16(15)17(19)9-12-10-20-22-18(12)19/h3,5,8,10,15-17,21H,2,4,6-7,9H2,1H3/t15-,16-,17+,19+/s2
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6.94E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human estradiol 17beta-dehydrogenase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 1 (17-beta-HSD1)


(Homo sapiens (Human))
BDBM17293
PNG
(Compound 10 | MB-329-131A2 | [5-(6-amino-9H-purin-...)
Show SMILES CCCCCCCCC(=O)OCC1OC(C(O)C1O)n1cnc2c(N)ncnc12
Show InChI InChI=1/C19H29N5O5/c1-2-3-4-5-6-7-8-13(25)28-9-12-15(26)16(27)19(29-12)24-11-23-14-17(20)21-10-22-18(14)24/h10-12,15-16,19,26-27H,2-9H2,1H3,(H2,20,21,22)
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2.50E+5 -21.4n/an/an/an/an/a7.537



CHUL



Assay Description
For steady-state kinetic study of hybrid inhibitors, a Fluorolog 3 instrument was used to monitor the fluorescent signal of NADPH formed during estra...


FASEB J 16: 1829-31 (2002)


Article DOI: 10.1096/fj.02-0026fje
BindingDB Entry DOI: 10.7270/Q23T9FGW
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50400838
PNG
(CHEMBL2205684)
Show SMILES COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](Cc5cnoc45)[C@@H]3CCc2c1
Show InChI InChI=1/C20H23NO2/c1-20-8-7-16-15-6-4-14(22-2)9-12(15)3-5-17(16)18(20)10-13-11-21-23-19(13)20/h4,6,9,11,16-18H,3,5,7-8,10H2,1-2H3/t16-,17-,18+,20+/s2
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4.25E+5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human estradiol 17beta-dehydrogenase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232174
PNG
(CHEMBL4063985)
Show SMILES Cc1cc(cc(Cl)c1O)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C18H11ClF2O3S/c1-8-6-9(7-10(19)17(8)23)13-4-5-14(25-13)18(24)15-11(20)2-3-12(22)16(15)21/h2-7,22-23H,1H3
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n/an/a 0.200n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WS8WH4
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232109
PNG
(CHEMBL4103524)
Show SMILES COc1c(C)cc(cc1Cl)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C19H13ClF2O3S/c1-9-7-10(8-11(20)19(9)25-2)14-5-6-15(26-14)18(24)16-12(21)3-4-13(23)17(16)22/h3-8,23H,1-2H3
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n/an/a 0.300n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WS8WH4
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232150
PNG
(CHEMBL4101264)
Show SMILES Cc1cc(cc(C)c1O)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C19H14F2O3S/c1-9-7-11(8-10(2)18(9)23)14-5-6-15(25-14)19(24)16-12(20)3-4-13(22)17(16)21/h3-8,22-23H,1-2H3
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n/an/a 0.400n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WS8WH4
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232163
PNG
(CHEMBL4079675)
Show SMILES COc1c(Cl)cc(cc1Cl)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C18H10Cl2F2O3S/c1-25-18-9(19)6-8(7-10(18)20)13-4-5-14(26-13)17(24)15-11(21)2-3-12(23)16(15)22/h2-7,23H,1H3
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n/an/a 0.5n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WS8WH4
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232169
PNG
(CHEMBL4063839)
Show SMILES Oc1ccc(cc1Cl)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C17H9ClF2O3S/c18-9-7-8(1-3-11(9)21)13-5-6-14(24-13)17(23)15-10(19)2-4-12(22)16(15)20/h1-7,21-22H
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n/an/a 0.5n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WS8WH4
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232177
PNG
(CHEMBL4077264)
Show SMILES COc1c(C)cc(cc1C)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C20H16F2O3S/c1-10-8-12(9-11(2)20(10)25-3)15-6-7-16(26-15)19(24)17-13(21)4-5-14(23)18(17)22/h4-9,23H,1-3H3
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n/an/a 0.900n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WS8WH4
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232151
PNG
(CHEMBL4099360)
Show SMILES Oc1ccc(F)c(C(=O)c2ccc(s2)-c2cccc(Cl)c2)c1F
Show InChI InChI=1S/C17H9ClF2O2S/c18-10-3-1-2-9(8-10)13-6-7-14(23-13)17(22)15-11(19)4-5-12(21)16(15)20/h1-8,21H
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n/an/a 1.20n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WS8WH4
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232147
PNG
(CHEMBL4062959)
Show SMILES COc1ccc(cc1Cl)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C18H11ClF2O3S/c1-24-13-5-2-9(8-10(13)19)14-6-7-15(25-14)18(23)16-11(20)3-4-12(22)17(16)21/h2-8,22H,1H3
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n/an/a 1.30n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WS8WH4
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232158
PNG
(CHEMBL4062685)
Show SMILES COc1c(Cl)cc(cc1CN1CCN(CC1)C(C)=O)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C25H23ClF2N2O4S/c1-14(31)30-9-7-29(8-10-30)13-16-11-15(12-17(26)25(16)34-2)20-5-6-21(35-20)24(33)22-18(27)3-4-19(32)23(22)28/h3-6,11-12,32H,7-10,13H2,1-2H3
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n/an/a 1.40n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WS8WH4
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50126971
PNG
(CHEMBL3629585)
Show SMILES Oc1ccc(F)c(C(=O)c2ccc(s2)-c2cccc(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)c2)c1F
Show InChI InChI=1S/C24H13BrF5NO5S2/c25-13-4-9-20(17(11-13)36-24(28,29)30)38(34,35)31-14-3-1-2-12(10-14)18-7-8-19(37-18)23(33)21-15(26)5-6-16(32)22(21)27/h1-11,31-32H
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n/an/a 2n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis


Eur J Med Chem 103: 56-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.030
BindingDB Entry DOI: 10.7270/Q22V2HXX
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50126973
PNG
(CHEMBL3629587)
Show SMILES Oc1ccc(F)c(C(=O)c2ccc(s2)-c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2)c1F
Show InChI InChI=1S/C24H14F5NO4S2/c25-16-8-9-17(31)22(26)21(16)23(32)19-11-10-18(35-19)13-4-3-5-14(12-13)30-36(33,34)20-7-2-1-6-15(20)24(27,28)29/h1-12,30-31H
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n/an/a 2n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis


Eur J Med Chem 103: 56-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.030
BindingDB Entry DOI: 10.7270/Q22V2HXX
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50126976
PNG
(CHEMBL3629590)
Show SMILES Oc1ccc(F)c(C(=O)c2ccc(s2)-c2cccc(NS(=O)(=O)C3CC3)c2)c1F
Show InChI InChI=1S/C20H15F2NO4S2/c21-14-6-7-15(24)19(22)18(14)20(25)17-9-8-16(28-17)11-2-1-3-12(10-11)23-29(26,27)13-4-5-13/h1-3,6-10,13,23-24H,4-5H2
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n/an/a 2n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis


Eur J Med Chem 103: 56-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.030
BindingDB Entry DOI: 10.7270/Q22V2HXX
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232162
PNG
(CHEMBL4082298)
Show SMILES COc1c(Cl)cc(cc1Cn1ccnn1)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C21H14ClF2N3O3S/c1-30-21-12(10-27-7-6-25-26-27)8-11(9-13(21)22)16-4-5-17(31-16)20(29)18-14(23)2-3-15(28)19(18)24/h2-9,28H,10H2,1H3
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n/an/a 2.10n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WS8WH4
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232175
PNG
(CHEMBL4060257)
Show SMILES CC(=O)N1CCN(Cc2cc(cc(Cl)c2O)-c2ccc(s2)C(=O)c2c(F)ccc(O)c2F)CC1
Show InChI InChI=1S/C24H21ClF2N2O4S/c1-13(30)29-8-6-28(7-9-29)12-15-10-14(11-16(25)23(15)32)19-4-5-20(34-19)24(33)21-17(26)2-3-18(31)22(21)27/h2-5,10-11,31-32H,6-9,12H2,1H3
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n/an/a 2.10n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WS8WH4
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50174298
PNG
(3-(4-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)bicy...)
Show SMILES Cn1c(nnc1C12CCC(CC1)(CC2)c1nc(no1)-c1ccc(F)cc1)-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C26H23F4N5O/c1-35-21(18-4-2-3-5-19(18)26(28,29)30)32-33-22(35)24-10-13-25(14-11-24,15-12-24)23-31-20(34-36-23)16-6-8-17(27)9-7-16/h2-9H,10-15H2,1H3
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n/an/a 2.20n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1


J Med Chem 51: 4851-7 (2008)


Article DOI: 10.1021/jm800369f
BindingDB Entry DOI: 10.7270/Q25X28RD
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232176
PNG
(CHEMBL4091749)
Show SMILES Oc1ccc(F)c(C(=O)c2ccc(s2)-c2cc(Cl)c(O)c(Cl)c2)c1F
Show InChI InChI=1S/C17H8Cl2F2O3S/c18-8-5-7(6-9(19)16(8)23)12-3-4-13(25-12)17(24)14-10(20)1-2-11(22)15(14)21/h1-6,22-23H
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n/an/a 2.40n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WS8WH4
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50126972
PNG
(CHEMBL3629586)
Show SMILES Oc1ccc(F)c(C(=O)c2ccc(s2)-c2cccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)c2)c1F
Show InChI InChI=1S/C24H14F5NO5S2/c25-15-8-9-16(31)22(26)21(15)23(32)19-11-10-18(36-19)13-4-3-5-14(12-13)30-37(33,34)20-7-2-1-6-17(20)35-24(27,28)29/h1-12,30-31H
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n/an/a 3n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis


Eur J Med Chem 103: 56-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.030
BindingDB Entry DOI: 10.7270/Q22V2HXX
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232166
PNG
(CHEMBL4071588)
Show SMILES Oc1ccc(cc1)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C17H10F2O3S/c18-11-5-6-12(21)16(19)15(11)17(22)14-8-7-13(23-14)9-1-3-10(20)4-2-9/h1-8,20-21H
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n/an/a 3n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WS8WH4
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232167
PNG
(CHEMBL4088861)
Show SMILES Oc1ccc(F)c(C(=O)c2ccc(s2)-c2ccc(O)c(c2)C#N)c1F
Show InChI InChI=1S/C18H9F2NO3S/c19-11-2-4-13(23)17(20)16(11)18(24)15-6-5-14(25-15)9-1-3-12(22)10(7-9)8-21/h1-7,22-23H
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n/an/a 3.30n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WS8WH4
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232172
PNG
(CHEMBL4080385)
Show SMILES Oc1ccc(F)c(C(=O)c2ccc(s2)-c2ccc(F)cc2F)c1F
Show InChI InChI=1S/C17H8F4O2S/c18-8-1-2-9(11(20)7-8)13-5-6-14(24-13)17(23)15-10(19)3-4-12(22)16(15)21/h1-7,22H
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n/an/a 3.5n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WS8WH4
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50126974
PNG
(CHEMBL3629588)
Show SMILES Oc1ccc(F)c(C(=O)c2ccc(s2)-c2cccc(NS(=O)(=O)c3cccnc3)c2)c1F
Show InChI InChI=1S/C22H14F2N2O4S2/c23-16-6-7-17(27)21(24)20(16)22(28)19-9-8-18(31-19)13-3-1-4-14(11-13)26-32(29,30)15-5-2-10-25-12-15/h1-12,26-27H
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n/an/a 4n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis


Eur J Med Chem 103: 56-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.030
BindingDB Entry DOI: 10.7270/Q22V2HXX
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232159
PNG
(CHEMBL4091053)
Show SMILES COc1c(Cl)cc(cc1CN1CCNCC1)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C23H21ClF2N2O3S/c1-31-23-14(12-28-8-6-27-7-9-28)10-13(11-15(23)24)18-4-5-19(32-18)22(30)20-16(25)2-3-17(29)21(20)26/h2-5,10-11,27,29H,6-9,12H2,1H3
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n/an/a 4.70n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WS8WH4
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50126977
PNG
(CHEMBL3629591)
Show SMILES Cc1cc(NS(=O)(=O)C2CC2)cc(c1)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C21H17F2NO4S2/c1-11-8-12(10-13(9-11)24-30(27,28)14-2-3-14)17-6-7-18(29-17)21(26)19-15(22)4-5-16(25)20(19)23/h4-10,14,24-25H,2-3H2,1H3
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n/an/a 5n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis


Eur J Med Chem 103: 56-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.030
BindingDB Entry DOI: 10.7270/Q22V2HXX
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50396085
PNG
(CHEMBL2170762)
Show SMILES Oc1ccc2nc(sc2c1)C(=O)c1cccc(O)c1F
Show InChI InChI=1S/C14H8FNO3S/c15-12-8(2-1-3-10(12)18)13(19)14-16-9-5-4-7(17)6-11(9)20-14/h1-6,17-18H
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n/an/a 5n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placenta 17beta-HSD1 cytosolic fraction using unlabelled and [2,4,6,7-3H]estrone as substrate after 10 mins by HPLC analysis in p...


J Med Chem 55: 2469-73 (2012)


Article DOI: 10.1021/jm201711b
BindingDB Entry DOI: 10.7270/Q2J67J1C
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50331002
PNG
(CHEMBL1277801 | [5-(3-Chloro-4-hydroxyphenyl)-2-th...)
Show SMILES Oc1cccc(c1)C(=O)c1ccc(s1)-c1ccc(O)c(Cl)c1
Show InChI InChI=1S/C17H11ClO3S/c18-13-9-10(4-5-14(13)20)15-6-7-16(22-15)17(21)11-2-1-3-12(19)8-11/h1-9,19-20H
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n/an/a 5n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placenta 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins


J Med Chem 53: 8176-86 (2010)


Article DOI: 10.1021/jm101073q
BindingDB Entry DOI: 10.7270/Q2R49R0B
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50126978
PNG
(CHEMBL3629592)
Show SMILES CN(c1cc(C)cc(c1)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F)S(=O)(=O)C1CC1
Show InChI InChI=1S/C22H19F2NO4S2/c1-12-9-13(11-14(10-12)25(2)31(28,29)15-3-4-15)18-7-8-19(30-18)22(27)20-16(23)5-6-17(26)21(20)24/h5-11,15,26H,3-4H2,1-2H3
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n/an/a 5n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis


Eur J Med Chem 103: 56-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.030
BindingDB Entry DOI: 10.7270/Q22V2HXX
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50126975
PNG
(CHEMBL3629589)
Show SMILES Cn1cnc(c1)S(=O)(=O)Nc1cccc(c1)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C21H15F2N3O4S2/c1-26-10-18(24-11-26)32(29,30)25-13-4-2-3-12(9-13)16-7-8-17(31-16)21(28)19-14(22)5-6-15(27)20(19)23/h2-11,25,27H,1H3
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n/an/a 6n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis


Eur J Med Chem 103: 56-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.030
BindingDB Entry DOI: 10.7270/Q22V2HXX
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232110
PNG
(CHEMBL4089862)
Show SMILES COc1c(Cl)cc(cc1Cl)-c1ccc(s1)C(=O)c1cccc(O)c1
Show InChI InChI=1S/C18H12Cl2O3S/c1-23-18-13(19)8-11(9-14(18)20)15-5-6-16(24-15)17(22)10-3-2-4-12(21)7-10/h2-9,21H,1H3
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n/an/a 6n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WS8WH4
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50330998
PNG
((5-(2-fluoro-3-hydroxyphenyl)thiophen-2-yl)(3-hydr...)
Show SMILES Oc1cccc(c1)C(=O)c1ccc(s1)-c1cccc(O)c1F
Show InChI InChI=1S/C17H11FO3S/c18-16-12(5-2-6-13(16)20)14-7-8-15(22-14)17(21)10-3-1-4-11(19)9-10/h1-9,19-20H
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n/an/a 6n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placenta 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins


J Med Chem 53: 8176-86 (2010)


Article DOI: 10.1021/jm101073q
BindingDB Entry DOI: 10.7270/Q2R49R0B
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM103345
PNG
(US8546392, 69)
Show SMILES COc1ccc2cc(ccc2c1)-c1cc(OC)cc(c1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C25H21NO3/c1-28-23-11-10-17-12-18(8-9-19(17)14-23)20-13-21(16-24(15-20)29-2)25(27)26-22-6-4-3-5-7-22/h3-16H,1-2H3,(H,26,27)
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US Patent
n/an/a 7n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-5...


US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232146
PNG
(CHEMBL4092593)
Show SMILES Oc1c(F)c(F)cc(C(=O)c2ccc(s2)-c2ccc(F)cc2F)c1F
Show InChI InChI=1S/C17H7F5O2S/c18-7-1-2-8(10(19)5-7)12-3-4-13(25-12)16(23)9-6-11(20)15(22)17(24)14(9)21/h1-6,24H
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n/an/a 7.20n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WS8WH4
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50239401
PNG
(3-Adamantan-1-yl-6,7,8,9-tetrahydro-5H-[1,2,4]tria...)
Show SMILES C1C2CC3CC1CC(C2)(C3)c1nnc2CCCCCn12
Show InChI InChI=1S/C17H25N3/c1-2-4-15-18-19-16(20(15)5-3-1)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-14H,1-11H2
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n/an/a 7.5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of 11beta-HSD1 (unknown origin) expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to cortisol by SPA assay


J Med Chem 51: 4851-7 (2008)


Article DOI: 10.1021/jm800369f
BindingDB Entry DOI: 10.7270/Q25X28RD
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50179201
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](CCCCCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O
Show InChI InChI=1/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22-,25+,26+,27-,28+,31+,32+,33-,36+,37-/s2
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n/an/a 8n/an/an/an/an/an/a



CHUQ - Pavillon CHUL and Université Laval

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD1 expressed in HEK 293 cells assessed as conversion of [14C]estrone to [14C]estradiol using NADPH


Eur J Med Chem 43: 2298-306 (2008)


Article DOI: 10.1016/j.ejmech.2008.01.044
BindingDB Entry DOI: 10.7270/Q2P84BP6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50299643
PNG
(2-Fluoro-4-[5-(3-hydroxyphenyl)-2-thienyl]phenol |...)
Show SMILES Oc1cccc(c1)-c1ccc(s1)-c1ccc(O)c(F)c1
Show InChI InChI=1S/C16H11FO2S/c17-13-9-11(4-5-14(13)19)16-7-6-15(20-16)10-2-1-3-12(18)8-10/h1-9,18-19H
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n/an/a 8n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental 17betaHSD1 by radiodetection assay


J Med Chem 52: 6724-43 (2009)


Article DOI: 10.1021/jm901195w
BindingDB Entry DOI: 10.7270/Q2CR5TDT
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50330999
PNG
(CHEMBL1277708 | [5-(4-Hydroxy-3-methylphenyl)-2-th...)
Show SMILES Cc1cc(ccc1O)-c1ccc(s1)C(=O)c1cccc(O)c1
Show InChI InChI=1S/C18H14O3S/c1-11-9-12(5-6-15(11)20)16-7-8-17(22-16)18(21)13-3-2-4-14(19)10-13/h2-10,19-20H,1H3
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n/an/a 8n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placenta 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins


J Med Chem 53: 8176-86 (2010)


Article DOI: 10.1021/jm101073q
BindingDB Entry DOI: 10.7270/Q2R49R0B
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50299643
PNG
(2-Fluoro-4-[5-(3-hydroxyphenyl)-2-thienyl]phenol |...)
Show SMILES Oc1cccc(c1)-c1ccc(s1)-c1ccc(O)c(F)c1
Show InChI InChI=1S/C16H11FO2S/c17-13-9-11(4-5-14(13)19)16-7-6-15(20-16)10-2-1-3-12(18)8-10/h1-9,18-19H
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n/an/a 8n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis


Eur J Med Chem 103: 56-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.030
BindingDB Entry DOI: 10.7270/Q22V2HXX
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50126983
PNG
(CHEMBL3629439)
Show SMILES Oc1cccc(c1)C(=O)c1ccc(s1)-c1cccc(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)c1
Show InChI InChI=1S/C24H15BrF3NO5S2/c25-16-7-10-22(19(13-16)34-24(26,27)28)36(32,33)29-17-5-1-3-14(11-17)20-8-9-21(35-20)23(31)15-4-2-6-18(30)12-15/h1-13,29-30H
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n/an/a 8n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis


Eur J Med Chem 103: 56-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.030
BindingDB Entry DOI: 10.7270/Q22V2HXX
More data for this
Ligand-Target Pair
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