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PubMed code 18035543

Compile data set for download or QSAR
Found 4 hits of Enzyme Inhibition Constant Data   
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 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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Article
PubMed
n/an/a 44n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD1 in human T47D cells assessed as inhibition of transformation of [14C]-estrone into [14C]estrogen


Bioorg Med Chem 16: 1849-60 (2008)


Article DOI: 10.1016/j.bmc.2007.11.007
BindingDB Entry DOI: 10.7270/Q2KP8302
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))
BDBM50373701
PNG
(CHEMBL403095)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](Cc1cccc(c1)C(N)=O)C2=O
Show InChI InChI=1S/C26H29NO3/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/h2-4,6,8,11,13,18,21-23,28H,5,7,9-10,12,14H2,1H3,(H2,27,30)/t18-,21+,22+,23-,26-/m0/s1
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n/an/a 171n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD1 in human T47D cells assessed as inhibition of transformation of [14C]-estrone into [14C]estrogen


Bioorg Med Chem 16: 1849-60 (2008)


Article DOI: 10.1016/j.bmc.2007.11.007
BindingDB Entry DOI: 10.7270/Q2KP8302
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))
BDBM17289
PNG
((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
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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Similars

PDB
Article
PubMed
n/an/a 218n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD1 in human T47D cells assessed as inhibition of transformation of [14C]-estrone into [14C]estrogen


Bioorg Med Chem 16: 1849-60 (2008)


Article DOI: 10.1016/j.bmc.2007.11.007
BindingDB Entry DOI: 10.7270/Q2KP8302
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))
BDBM50369739
PNG
(CHEMBL270250)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](Cc1ccccc1)[C@@H]2O
Show InChI InChI=1S/C25H30O2/c1-25-12-11-21-20-10-8-19(26)14-17(20)7-9-22(21)23(25)15-18(24(25)27)13-16-5-3-2-4-6-16/h2-6,8,10,14,18,21-24,26-27H,7,9,11-13,15H2,1H3/t18-,21+,22+,23-,24-,25-/m0/s1
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Article
PubMed
n/an/a 790n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD1 in human T47D cells assessed as inhibition of transformation of [14C]-estrone into [14C]estrogen


Bioorg Med Chem 16: 1849-60 (2008)


Article DOI: 10.1016/j.bmc.2007.11.007
BindingDB Entry DOI: 10.7270/Q2KP8302
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%