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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following similar (0.9) ligands are found in BindingDB

Wt: 397.4 sim=1.00
BDBM15410
Purchase
Wt: 473.5 sim=0.92
BDBM50385896

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   
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
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50385896
PNG
(CHEMBL2041361)
Show SMILES Oc1cccc(c1)-c1ccc2c(c(O)ccc2c1)-c1cccc(NS(=O)(=O)c2cccs2)c1
Show InChI InChI=1S/C26H19NO4S2/c28-22-7-2-4-17(16-22)18-9-11-23-19(14-18)10-12-24(29)26(23)20-5-1-6-21(15-20)27-33(30,31)25-8-3-13-32-25/h1-16,27-29H
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Article
PubMed
n/an/a 28n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placenta cytosolic 17betaHSD1 using [3H]E1 as substrate after 10 mins by radioflow detection assay


J Med Chem 55: 3307-18 (2012)

More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50385896
PNG
(CHEMBL2041361)
Show SMILES Oc1cccc(c1)-c1ccc2c(c(O)ccc2c1)-c1cccc(NS(=O)(=O)c2cccs2)c1
Show InChI InChI=1S/C26H19NO4S2/c28-22-7-2-4-17(16-22)18-9-11-23-19(14-18)10-12-24(29)26(23)20-5-1-6-21(15-20)27-33(30,31)25-8-3-13-32-25/h1-16,27-29H
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n/an/a 316n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of 17betaHSD1 in human T47D cells using [3H]E1 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by ra...


J Med Chem 55: 3307-18 (2012)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM15410
PNG
(N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]th...)
Show SMILES Oc1ccc(NS(=O)(=O)c2cccs2)cc1-c1c(O)ccc2ccccc12
Show InChI InChI=1S/C20H15NO4S2/c22-17-10-8-14(21-27(24,25)19-6-3-11-26-19)12-16(17)20-15-5-2-1-4-13(15)7-9-18(20)23/h1-12,21-23H
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Article
PubMed
n/an/a 600n/an/an/an/a7.422



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


Bioorg Med Chem Lett 15: 5187-91 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (human))
BDBM50385896
PNG
(CHEMBL2041361)
Show SMILES Oc1cccc(c1)-c1ccc2c(c(O)ccc2c1)-c1cccc(NS(=O)(=O)c2cccs2)c1
Show InChI InChI=1S/C26H19NO4S2/c28-22-7-2-4-17(16-22)18-9-11-23-19(14-18)10-12-24(29)26(23)20-5-1-6-21(15-20)27-33(30,31)25-8-3-13-32-25/h1-16,27-29H
KEGG

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Article
PubMed
n/an/a 1.10E+3n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placenta microsomal 17betaHSD2 using [3H]E2 as substrate after 20 mins by radioflow detection assay


J Med Chem 55: 3307-18 (2012)

More data for this
Ligand-Target Pair