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BDBM50385879 CHEMBL2041367

SMILES: Oc1cccc(c1)-c1ccc2c(c(O)ccc2c1)-c1cccc(NS(=O)(=O)c2ccccc2C#N)c1

InChI Key: InChIKey=SDMSSGPAXATLCG-UHFFFAOYSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50385879   
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))
BDBM50385879
PNG
(CHEMBL2041367)
Show SMILES Oc1cccc(c1)-c1ccc2c(c(O)ccc2c1)-c1cccc(NS(=O)(=O)c2ccccc2C#N)c1
Show InChI InChI=1S/C29H20N2O4S/c30-18-23-5-1-2-10-28(23)36(34,35)31-24-8-3-7-22(16-24)29-26-13-11-20(15-21(26)12-14-27(29)33)19-6-4-9-25(32)17-19/h1-17,31-33H
PDB
MMDB

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UniProtKB/SwissProt

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DrugBank
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 157n/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)


Article DOI: 10.1021/jm201735j
BindingDB Entry DOI: 10.7270/Q23J3F0K
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50385879
PNG
(CHEMBL2041367)
Show SMILES Oc1cccc(c1)-c1ccc2c(c(O)ccc2c1)-c1cccc(NS(=O)(=O)c2ccccc2C#N)c1
Show InChI InChI=1S/C29H20N2O4S/c30-18-23-5-1-2-10-28(23)36(34,35)31-24-8-3-7-22(16-24)29-26-13-11-20(15-21(26)12-14-27(29)33)19-6-4-9-25(32)17-19/h1-17,31-33H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 14n/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)


Article DOI: 10.1021/jm201735j
BindingDB Entry DOI: 10.7270/Q23J3F0K
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50385879
PNG
(CHEMBL2041367)
Show SMILES Oc1cccc(c1)-c1ccc2c(c(O)ccc2c1)-c1cccc(NS(=O)(=O)c2ccccc2C#N)c1
Show InChI InChI=1S/C29H20N2O4S/c30-18-23-5-1-2-10-28(23)36(34,35)31-24-8-3-7-22(16-24)29-26-13-11-20(15-21(26)12-14-27(29)33)19-6-4-9-25(32)17-19/h1-17,31-33H
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 439n/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)


Article DOI: 10.1021/jm201735j
BindingDB Entry DOI: 10.7270/Q23J3F0K
More data for this
Ligand-Target Pair