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13 molecules are shown

Compile data set for download or QSAR
Wt: 663.8
BDBM17288
Wt: 677.8
BDBM17290
Wt: 691.8
BDBM17291
Wt: 407.4
BDBM17293
Wt: 691.8
BDBM50179194
Wt: 705.8
BDBM50179195
Wt: 593.6
BDBM50179196
Wt: 649.7
BDBM50179197
Wt: 663.8
BDBM50179198
Wt: 705.8
BDBM50179199
Wt: 705.8
BDBM50179200
Wt: 677.8
BDBM50179201
Wt: 719.9
BDBM50179202

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 25 hits for monomerid = 17288,17290,17291,17293,50179194,50179195,50179196,50179197,50179198,50179199,50179200,50179201,50179202   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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=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-/m0/s1
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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)
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 -12.1n/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
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=1S/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 -5.11n/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))
BDBM50179197
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](CCCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O
Show InChI InChI=1S/C35H47N5O7/c1-35-13-12-23-22-11-9-21(41)14-19(22)8-10-24(23)25(35)15-20(31(35)45)6-4-2-3-5-7-27(42)46-16-26-29(43)30(44)34(47-26)40-18-39-28-32(36)37-17-38-33(28)40/h9,11,14,17-18,20,23-26,29-31,34,41,43-45H,2-8,10,12-13,15-16H2,1H3,(H2,36,37,38)/t20-,23+,24+,25-,26+,29+,30+,31-,34+,35-/m0/s1
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n/an/a 430n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Université Laval

Curated by ChEMBL


Assay Description
Inhibitory activity against type 1 17beta-HSD expressed in transfected HEK293 cells


J Med Chem 48: 8134-47 (2005)


Article DOI: 10.1021/jm058235e
BindingDB Entry DOI: 10.7270/Q20R9P0W
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50179202
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](CCCCCCCCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O
Show InChI InChI=1S/C40H57N5O7/c1-40-18-17-28-27-16-14-26(46)19-24(27)13-15-29(28)30(40)20-25(36(40)50)11-9-7-5-3-2-4-6-8-10-12-32(47)51-21-31-34(48)35(49)39(52-31)45-23-44-33-37(41)42-22-43-38(33)45/h14,16,19,22-23,25,28-31,34-36,39,46,48-50H,2-13,15,17-18,20-21H2,1H3,(H2,41,42,43)/t25-,28+,29+,30-,31+,34+,35+,36-,39+,40-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Université Laval

Curated by ChEMBL


Assay Description
Inhibitory activity against type 1 17beta-HSD expressed in transfected HEK293 cells


J Med Chem 48: 8134-47 (2005)


Article DOI: 10.1021/jm058235e
BindingDB Entry DOI: 10.7270/Q20R9P0W
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50179196
PNG
(5'-O-{3-[3',17'beta-dihydroxy-1',3',5'(10')-estrat...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](CCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O
Show InChI InChI=1S/C31H39N5O7/c1-31-9-8-19-18-6-4-17(37)10-15(18)2-5-20(19)21(31)11-16(27(31)41)3-7-23(38)42-12-22-25(39)26(40)30(43-22)36-14-35-24-28(32)33-13-34-29(24)36/h4,6,10,13-14,16,19-22,25-27,30,37,39-41H,2-3,5,7-9,11-12H2,1H3,(H2,32,33,34)/t16-,19-,20-,21+,22-,25-,26-,27+,30-,31+/m1/s1
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n/an/a 1.35E+4n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Université Laval

Curated by ChEMBL


Assay Description
Inhibitory activity against type 1 17beta-HSD expressed in transfected HEK293 cells


J Med Chem 48: 8134-47 (2005)


Article DOI: 10.1021/jm058235e
BindingDB Entry DOI: 10.7270/Q20R9P0W
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50179198
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](CCCCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O
Show InChI InChI=1S/C36H49N5O7/c1-36-14-13-24-23-12-10-22(42)15-20(23)9-11-25(24)26(36)16-21(32(36)46)7-5-3-2-4-6-8-28(43)47-17-27-30(44)31(45)35(48-27)41-19-40-29-33(37)38-18-39-34(29)41/h10,12,15,18-19,21,24-27,30-32,35,42,44-46H,2-9,11,13-14,16-17H2,1H3,(H2,37,38,39)/t21-,24+,25+,26-,27+,30+,31+,32-,35+,36-/m0/s1
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n/an/a 93n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Université Laval

Curated by ChEMBL


Assay Description
Inhibitory activity against type 1 17beta-HSD expressed in transfected HEK293 cells


J Med Chem 48: 8134-47 (2005)


Article DOI: 10.1021/jm058235e
BindingDB Entry DOI: 10.7270/Q20R9P0W
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50179199
PNG
(5'-O-{11-[3',17'beta-dihydroxy-1',3',5'(10')-estra...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(CCCCCCCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O
Show InChI InChI=1S/C39H55N5O7/c1-39-17-16-27-26-15-13-25(45)18-23(26)12-14-28(27)29(39)19-24(35(39)49)10-8-6-4-2-3-5-7-9-11-31(46)50-20-30-33(47)34(48)38(51-30)44-22-43-32-36(40)41-21-42-37(32)44/h13,15,18,21-22,24,27-30,33-35,38,45,47-49H,2-12,14,16-17,19-20H2,1H3,(H2,40,41,42)/t24?,27-,28-,29+,30-,33-,34-,35+,38-,39+/m1/s1
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n/an/a 90n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Université Laval

Curated by ChEMBL


Assay Description
Inhibitory activity against type 1 17beta-HSD expressed in transfected HEK293 cells


J Med Chem 48: 8134-47 (2005)


Article DOI: 10.1021/jm058235e
BindingDB Entry DOI: 10.7270/Q20R9P0W
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50179195
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](CCCCCCCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O
Show InChI InChI=1S/C39H55N5O7/c1-39-17-16-27-26-15-13-25(45)18-23(26)12-14-28(27)29(39)19-24(35(39)49)10-8-6-4-2-3-5-7-9-11-31(46)50-20-30-33(47)34(48)38(51-30)44-22-43-32-36(40)41-21-42-37(32)44/h13,15,18,21-22,24,27-30,33-35,38,45,47-49H,2-12,14,16-17,19-20H2,1H3,(H2,40,41,42)/t24-,27-,28-,29+,30-,33-,34-,35+,38-,39+/m1/s1
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n/an/a 310n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Université Laval

Curated by ChEMBL


Assay Description
Inhibitory activity against type 1 17beta-HSD expressed in transfected HEK293 cells


J Med Chem 48: 8134-47 (2005)


Article DOI: 10.1021/jm058235e
BindingDB Entry DOI: 10.7270/Q20R9P0W
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=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-/m0/s1
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n/an/a 52n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Université Laval

Curated by ChEMBL


Assay Description
Inhibitory activity against type 1 17beta-HSD expressed in transfected HEK293 cells


J Med Chem 48: 8134-47 (2005)


Article DOI: 10.1021/jm058235e
BindingDB Entry DOI: 10.7270/Q20R9P0W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50179194
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](CCCCCCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O
Show InChI InChI=1S/C38H53N5O7/c1-38-16-15-26-25-14-12-24(44)17-22(25)11-13-27(26)28(38)18-23(34(38)48)9-7-5-3-2-4-6-8-10-30(45)49-19-29-32(46)33(47)37(50-29)43-21-42-31-35(39)40-20-41-36(31)43/h12,14,17,20-21,23,26-29,32-34,37,44,46-48H,2-11,13,15-16,18-19H2,1H3,(H2,39,40,41)/t23-,26+,27+,28-,29+,32+,33+,34-,37+,38-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Université Laval

Curated by ChEMBL


Assay Description
Inhibitory activity against type 1 17beta-HSD expressed in transfected HEK293 cells


J Med Chem 48: 8134-47 (2005)


Article DOI: 10.1021/jm058235e
BindingDB Entry DOI: 10.7270/Q20R9P0W
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50179197
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](CCCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O
Show InChI InChI=1S/C35H47N5O7/c1-35-13-12-23-22-11-9-21(41)14-19(22)8-10-24(23)25(35)15-20(31(35)45)6-4-2-3-5-7-27(42)46-16-26-29(43)30(44)34(47-26)40-18-39-28-32(36)37-17-38-33(28)40/h9,11,14,17-18,20,23-26,29-31,34,41,43-45H,2-8,10,12-13,15-16H2,1H3,(H2,36,37,38)/t20-,23+,24+,25-,26+,29+,30+,31-,34+,35-/m0/s1
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n/an/a 430n/an/an/an/an/an/a



CHUQ - Pavillon CHUL and Université Laval

Curated by ChEMBL


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


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
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50179202
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](CCCCCCCCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O
Show InChI InChI=1S/C40H57N5O7/c1-40-18-17-28-27-16-14-26(46)19-24(27)13-15-29(28)30(40)20-25(36(40)50)11-9-7-5-3-2-4-6-8-10-12-32(47)51-21-31-34(48)35(49)39(52-31)45-23-44-33-37(41)42-22-43-38(33)45/h14,16,19,22-23,25,28-31,34-36,39,46,48-50H,2-13,15,17-18,20-21H2,1H3,(H2,41,42,43)/t25-,28+,29+,30-,31+,34+,35+,36-,39+,40-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



CHUQ - Pavillon CHUL and Université Laval

Curated by ChEMBL


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


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
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50179200
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](CCCCCCCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O
Show InChI InChI=1S/C39H55N5O7/c1-39-17-16-27-26-15-13-25(45)18-23(26)12-14-28(27)29(39)19-24(35(39)49)10-8-6-4-2-3-5-7-9-11-31(46)50-20-30-33(47)34(48)38(51-30)44-22-43-32-36(40)41-21-42-37(32)44/h13,15,18,21-22,24,27-30,33-35,38,45,47-49H,2-12,14,16-17,19-20H2,1H3,(H2,40,41,42)/t24-,27+,28+,29-,30+,33+,34+,35-,38+,39-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



CHUQ - Pavillon CHUL and Université Laval

Curated by ChEMBL


Assay Description
Inhibition of (unknown origin) 17beta-HSD1 expressed in HEK 293 cells assessed as conversion of [14C]estrone to [14C]estradiol


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
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50179194
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](CCCCCCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O
Show InChI InChI=1S/C38H53N5O7/c1-38-16-15-26-25-14-12-24(44)17-22(25)11-13-27(26)28(38)18-23(34(38)48)9-7-5-3-2-4-6-8-10-30(45)49-19-29-32(46)33(47)37(50-29)43-21-42-31-35(39)40-20-41-36(31)43/h12,14,17,20-21,23,26-29,32-34,37,44,46-48H,2-11,13,15-16,18-19H2,1H3,(H2,39,40,41)/t23-,26+,27+,28-,29+,32+,33+,34-,37+,38-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



CHUQ - Pavillon CHUL and Université Laval

Curated by ChEMBL


Assay Description
Inhibition of (unknown origin) 17beta-HSD1 expressed in HEK 293 cells assessed as conversion of [14C]estrone to [14C]estradiol


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
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50179195
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](CCCCCCCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O
Show InChI InChI=1S/C39H55N5O7/c1-39-17-16-27-26-15-13-25(45)18-23(26)12-14-28(27)29(39)19-24(35(39)49)10-8-6-4-2-3-5-7-9-11-31(46)50-20-30-33(47)34(48)38(51-30)44-22-43-32-36(40)41-21-42-37(32)44/h13,15,18,21-22,24,27-30,33-35,38,45,47-49H,2-12,14,16-17,19-20H2,1H3,(H2,40,41,42)/t24-,27-,28-,29+,30-,33-,34-,35+,38-,39+/m1/s1
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n/an/a 310n/an/an/an/an/an/a



CHUQ - Pavillon CHUL and Université Laval

Curated by ChEMBL


Assay Description
Inhibition of (unknown origin) 17beta-HSD1 expressed in HEK 293 cells assessed as conversion of [14C]estrone to [14C]estradiol


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
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=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-/m0/s1
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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))
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=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-/m0/s1
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n/an/a 52n/an/an/an/an/an/a



CHUQ - Pavillon CHUL and Université Laval

Curated by ChEMBL


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


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))
BDBM50179198
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](CCCCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O
Show InChI InChI=1S/C36H49N5O7/c1-36-14-13-24-23-12-10-22(42)15-20(23)9-11-25(24)26(36)16-21(32(36)46)7-5-3-2-4-6-8-28(43)47-17-27-30(44)31(45)35(48-27)41-19-40-29-33(37)38-18-39-34(29)41/h10,12,15,18-19,21,24-27,30-32,35,42,44-46H,2-9,11,13-14,16-17H2,1H3,(H2,37,38,39)/t21-,24+,25+,26-,27+,30+,31+,32-,35+,36-/m0/s1
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n/an/a 93n/an/an/an/an/an/a



CHUQ - Pavillon CHUL and Université Laval

Curated by ChEMBL


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


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
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=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-/m0/s1
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n/an/a 52n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental 17beta-HSD1


J Med Chem 51: 2158-69 (2008)


Article DOI: 10.1021/jm701447v
BindingDB Entry DOI: 10.7270/Q29G5NPZ
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=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-/m0/s1
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n/an/a 52n/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))
BDBM50179200
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](CCCCCCCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O
Show InChI InChI=1S/C39H55N5O7/c1-39-17-16-27-26-15-13-25(45)18-23(26)12-14-28(27)29(39)19-24(35(39)49)10-8-6-4-2-3-5-7-9-11-31(46)50-20-30-33(47)34(48)38(51-30)44-22-43-32-36(40)41-21-42-37(32)44/h13,15,18,21-22,24,27-30,33-35,38,45,47-49H,2-12,14,16-17,19-20H2,1H3,(H2,40,41,42)/t24-,27+,28+,29-,30+,33+,34+,35-,38+,39-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Université Laval

Curated by ChEMBL


Assay Description
Inhibitory activity against type 1 17beta-HSD expressed in transfected HEK293 cells


J Med Chem 48: 8134-47 (2005)


Article DOI: 10.1021/jm058235e
BindingDB Entry DOI: 10.7270/Q20R9P0W
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 1 (17-beta-HSD1)


(Homo sapiens (Human))
BDBM17291
PNG
(E2-adenosine hybrid compound, 9 | [5-(6-amino-9H-p...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(CCCCCCCCCC(=O)OCC1OC(C(O)C1O)n1cnc3c(N)ncnc13)[C@@H]2O
Show InChI InChI=1S/C38H53N5O7/c1-38-16-15-26-25-14-12-24(44)17-22(25)11-13-27(26)28(38)18-23(34(38)48)9-7-5-3-2-4-6-8-10-30(45)49-19-29-32(46)33(47)37(50-29)43-21-42-31-35(39)40-20-41-36(31)43/h12,14,17,20-21,23,26-29,32-34,37,44,46-48H,2-11,13,15-16,18-19H2,1H3,(H2,39,40,41)/t23?,26-,27-,28+,29?,32?,33?,34+,37?,38+/m1/s1
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n/an/a 140n/an/an/an/a7.437



CHUL



Assay Description
The enzymatic reaction was performed in the reaction buffer containing substrate, [14C]-estrone, and the test inhibitors. After the reaction, radiola...


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
17-beta-Hydroxysteroid Dehydrogenase 1 (17-beta-HSD1)


(Homo sapiens (Human))
BDBM17288
PNG
(E2-adenosine hybrid compound, 7 | [5-(6-amino-9H-p...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(CCCCCCCC(=O)OCC1OC(C(O)C1O)n1cnc3c(N)ncnc13)[C@@H]2O
Show InChI InChI=1S/C36H49N5O7/c1-36-14-13-24-23-12-10-22(42)15-20(23)9-11-25(24)26(36)16-21(32(36)46)7-5-3-2-4-6-8-28(43)47-17-27-30(44)31(45)35(48-27)41-19-40-29-33(37)38-18-39-34(29)41/h10,12,15,18-19,21,24-27,30-32,35,42,44-46H,2-9,11,13-14,16-17H2,1H3,(H2,37,38,39)/t21?,24-,25-,26+,27?,30?,31?,32+,35?,36+/m1/s1
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n/an/a 93n/an/an/an/a7.437



CHUL



Assay Description
The enzymatic reaction was performed in the reaction buffer containing substrate, [14C]-estrone, and the test inhibitors. After the reaction, radiola...


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
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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n/an/a 52n/an/an/an/a7.437



CHUL



Assay Description
The enzymatic reaction was performed in the reaction buffer containing substrate, [14C]-estrone, and the test inhibitors. After the reaction, radiola...


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