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PDB code 1I5R

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 6 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)

  (326/327 > 99%)
(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 |r|
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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)

  (326/327 > 99%)
(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 |r|
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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)

  (326/327 > 99%)
(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 |r|
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 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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)

  (326/327 > 99%)
(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 |r|
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 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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)

  (326/327 > 99%)
(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 |r|
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 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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)

  (326/327 > 99%)
(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 |r|
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 52n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental 17beta-HSD1


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 2 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
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)

  (326/327 > 99%)
(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...


Citation and Details
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 1 (17-beta-HSD1)

  (326/327 > 99%)
(Homo sapiens (Human))
BDBM17294
PNG
((13S,14S,15S)-15-methyl-13-nonyltetracyclo[8.7.0.0...)
Show SMILES CCCCCCCCC[C@H]1CC2C3CCc4cc(O)ccc4C3CC[C@]2(C)[C@H]1O
Show InChI InChI=1S/C27H42O2/c1-3-4-5-6-7-8-9-10-20-18-25-24-13-11-19-17-21(28)12-14-22(19)23(24)15-16-27(25,2)26(20)29/h12,14,17,20,23-26,28-29H,3-11,13,15-16,18H2,1-2H3/t20-,23?,24?,25?,26-,27-/m0/s1
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n/an/an/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...


Citation and Details
More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output