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BDBM50396084 CHEMBL2170750

SMILES: Oc1ccc2nc(sc2c1)C(=O)c1ccc(F)c(O)c1

InChI Key: InChIKey=RIYCHKQKHFIRTQ-UHFFFAOYSA-N

Data: 10 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50396084   
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))
BDBM50396084
PNG
(CHEMBL2170750)
Show SMILES Oc1ccc2nc(sc2c1)C(=O)c1ccc(F)c(O)c1
Show InChI InChI=1S/C14H8FNO3S/c15-9-3-1-7(5-11(9)18)13(19)14-16-10-4-2-8(17)6-12(10)20-14/h1-6,17-18H
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n/an/a 13n/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
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50396084
PNG
(CHEMBL2170750)
Show SMILES Oc1ccc2nc(sc2c1)C(=O)c1ccc(F)c(O)c1
Show InChI InChI=1S/C14H8FNO3S/c15-9-3-1-7(5-11(9)18)13(19)14-16-10-4-2-8(17)6-12(10)20-14/h1-6,17-18H
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PubMed
n/an/a 13n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placenta 17beta-HSD1 cytosolic fraction using unlabelled and [2,4,6,7-3H]estrone as substrate after 10 mins by HPLC analysis in p...


J Med Chem 55: 2469-73 (2012)


Article DOI: 10.1021/jm201711b
BindingDB Entry DOI: 10.7270/Q2J67J1C
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50396084
PNG
(CHEMBL2170750)
Show SMILES Oc1ccc2nc(sc2c1)C(=O)c1ccc(F)c(O)c1
Show InChI InChI=1S/C14H8FNO3S/c15-9-3-1-7(5-11(9)18)13(19)14-16-10-4-2-8(17)6-12(10)20-14/h1-6,17-18H
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n/an/a 1.80E+3n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


J Med Chem 55: 2469-73 (2012)


Article DOI: 10.1021/jm201711b
BindingDB Entry DOI: 10.7270/Q2J67J1C
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50396084
PNG
(CHEMBL2170750)
Show SMILES Oc1ccc2nc(sc2c1)C(=O)c1ccc(F)c(O)c1
Show InChI InChI=1S/C14H8FNO3S/c15-9-3-1-7(5-11(9)18)13(19)14-16-10-4-2-8(17)6-12(10)20-14/h1-6,17-18H
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n/an/a 5.40E+4n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


J Med Chem 55: 2469-73 (2012)


Article DOI: 10.1021/jm201711b
BindingDB Entry DOI: 10.7270/Q2J67J1C
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (human))
BDBM50396084
PNG
(CHEMBL2170750)
Show SMILES Oc1ccc2nc(sc2c1)C(=O)c1ccc(F)c(O)c1
Show InChI InChI=1S/C14H8FNO3S/c15-9-3-1-7(5-11(9)18)13(19)14-16-10-4-2-8(17)6-12(10)20-14/h1-6,17-18H
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Article
PubMed
n/an/a 121n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placenta 17beta-HSD2 microsomal fraction using unlabelled and [2,4,6,7-3H]estradiol as substrate after 20 mins by HPLC analysis i...


J Med Chem 55: 2469-73 (2012)


Article DOI: 10.1021/jm201711b
BindingDB Entry DOI: 10.7270/Q2J67J1C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50396084
PNG
(CHEMBL2170750)
Show SMILES Oc1ccc2nc(sc2c1)C(=O)c1ccc(F)c(O)c1
Show InChI InChI=1S/C14H8FNO3S/c15-9-3-1-7(5-11(9)18)13(19)14-16-10-4-2-8(17)6-12(10)20-14/h1-6,17-18H
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 5.40E+4n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


J Med Chem 55: 2469-73 (2012)


Article DOI: 10.1021/jm201711b
BindingDB Entry DOI: 10.7270/Q2J67J1C
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50396084
PNG
(CHEMBL2170750)
Show SMILES Oc1ccc2nc(sc2c1)C(=O)c1ccc(F)c(O)c1
Show InChI InChI=1S/C14H8FNO3S/c15-9-3-1-7(5-11(9)18)13(19)14-16-10-4-2-8(17)6-12(10)20-14/h1-6,17-18H
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Article
PubMed
n/an/a 5.40E+4n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


J Med Chem 55: 2469-73 (2012)


Article DOI: 10.1021/jm201711b
BindingDB Entry DOI: 10.7270/Q2J67J1C
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50396084
PNG
(CHEMBL2170750)
Show SMILES Oc1ccc2nc(sc2c1)C(=O)c1ccc(F)c(O)c1
Show InChI InChI=1S/C14H8FNO3S/c15-9-3-1-7(5-11(9)18)13(19)14-16-10-4-2-8(17)6-12(10)20-14/h1-6,17-18H
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UniChem

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Article
PubMed
n/an/a 5.40E+4n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2B6


J Med Chem 55: 2469-73 (2012)


Article DOI: 10.1021/jm201711b
BindingDB Entry DOI: 10.7270/Q2J67J1C
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50396084
PNG
(CHEMBL2170750)
Show SMILES Oc1ccc2nc(sc2c1)C(=O)c1ccc(F)c(O)c1
Show InChI InChI=1S/C14H8FNO3S/c15-9-3-1-7(5-11(9)18)13(19)14-16-10-4-2-8(17)6-12(10)20-14/h1-6,17-18H
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Article
PubMed
n/an/a 11n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD1 in human T47D cells using unlabelled and [2,4,6,7-3H]estrone as substrate preincubated for 30 mins prior to substrate addit...


J Med Chem 55: 2469-73 (2012)


Article DOI: 10.1021/jm201711b
BindingDB Entry DOI: 10.7270/Q2J67J1C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50396084
PNG
(CHEMBL2170750)
Show SMILES Oc1ccc2nc(sc2c1)C(=O)c1ccc(F)c(O)c1
Show InChI InChI=1S/C14H8FNO3S/c15-9-3-1-7(5-11(9)18)13(19)14-16-10-4-2-8(17)6-12(10)20-14/h1-6,17-18H
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UniChem

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Article
PubMed
n/an/a 5.40E+4n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


J Med Chem 55: 2469-73 (2012)


Article DOI: 10.1021/jm201711b
BindingDB Entry DOI: 10.7270/Q2J67J1C
More data for this
Ligand-Target Pair