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BDBM50126972 CHEMBL3629586

SMILES: Oc1ccc(F)c(C(=O)c2ccc(s2)-c2cccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)c2)c1F

InChI Key: InChIKey=VPUOBTGZCXRQOY-UHFFFAOYSA-N

Data: 4 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50126972   
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 2


(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
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 13n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysi...


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 2


(Rattus norvegicus)
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
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 38n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of rat liver microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 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


(Rattus norvegicus)
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
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 80n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat 17beta HSD1 expressed in HEK293 cells using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins ...


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))
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
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