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SMILES: Cc1ccc(cc1O)C(=O)c1nc2ccc(O)cc2s1

InChI Key: InChIKey=PJRMJIREEYPPSW-UHFFFAOYSA-N

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 = 50396080   
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
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50396080
PNG
(CHEMBL2170754)
Show SMILES Cc1ccc(cc1O)C(=O)c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C15H11NO3S/c1-8-2-3-9(6-12(8)18)14(19)15-16-11-5-4-10(17)7-13(11)20-15/h2-7,17-18H,1H3
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n/an/a 27n/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)


BindingDB Entry DOI: 10.7270/Q22V2HXX
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50396080
PNG
(CHEMBL2170754)
Show SMILES Cc1ccc(cc1O)C(=O)c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C15H11NO3S/c1-8-2-3-9(6-12(8)18)14(19)15-16-11-5-4-10(17)7-13(11)20-15/h2-7,17-18H,1H3
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n/an/a 27n/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 1A2


(Homo sapiens (Human))		BDBM50396080
PNG
(CHEMBL2170754)
Show SMILES Cc1ccc(cc1O)C(=O)c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C15H11NO3S/c1-8-2-3-9(6-12(8)18)14(19)15-16-11-5-4-10(17)7-13(11)20-15/h2-7,17-18H,1H3
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n/an/a 570n/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))		BDBM50396080
PNG
(CHEMBL2170754)
Show SMILES Cc1ccc(cc1O)C(=O)c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C15H11NO3S/c1-8-2-3-9(6-12(8)18)14(19)15-16-11-5-4-10(17)7-13(11)20-15/h2-7,17-18H,1H3
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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
17-beta-hydroxysteroid dehydrogenase type 2


(Homo sapiens (Human))		BDBM50396080
PNG
(CHEMBL2170754)
Show SMILES Cc1ccc(cc1O)C(=O)c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C15H11NO3S/c1-8-2-3-9(6-12(8)18)14(19)15-16-11-5-4-10(17)7-13(11)20-15/h2-7,17-18H,1H3
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n/an/a 4.00E+3n/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


(Homo sapiens (Human))		BDBM50396080
PNG
(CHEMBL2170754)
Show SMILES Cc1ccc(cc1O)C(=O)c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C15H11NO3S/c1-8-2-3-9(6-12(8)18)14(19)15-16-11-5-4-10(17)7-13(11)20-15/h2-7,17-18H,1H3
PDB

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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 3A4


(Homo sapiens (Human))		BDBM50396080
PNG
(CHEMBL2170754)
Show SMILES Cc1ccc(cc1O)C(=O)c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C15H11NO3S/c1-8-2-3-9(6-12(8)18)14(19)15-16-11-5-4-10(17)7-13(11)20-15/h2-7,17-18H,1H3
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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 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))		BDBM50396080
PNG
(CHEMBL2170754)
Show SMILES Cc1ccc(cc1O)C(=O)c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C15H11NO3S/c1-8-2-3-9(6-12(8)18)14(19)15-16-11-5-4-10(17)7-13(11)20-15/h2-7,17-18H,1H3
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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
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50396080
PNG
(CHEMBL2170754)
Show SMILES Cc1ccc(cc1O)C(=O)c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C15H11NO3S/c1-8-2-3-9(6-12(8)18)14(19)15-16-11-5-4-10(17)7-13(11)20-15/h2-7,17-18H,1H3
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n/an/a 258n/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))		BDBM50396080
PNG
(CHEMBL2170754)
Show SMILES Cc1ccc(cc1O)C(=O)c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C15H11NO3S/c1-8-2-3-9(6-12(8)18)14(19)15-16-11-5-4-10(17)7-13(11)20-15/h2-7,17-18H,1H3
PDB
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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 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