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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50047761   
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
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50188235
PNG
(CHEMBL3827021)
Show SMILES NS(=O)(=O)Oc1ccc2C3CCCCCCCCCCC3C(=O)Oc2c1
Show InChI InChI=1S/C19H27NO5S/c20-26(22,23)25-14-11-12-16-15-9-7-5-3-1-2-4-6-8-10-17(15)19(21)24-18(16)13-14/h11-13,15,17H,1-10H2,(H2,20,22,23)
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Article
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n/an/a 1n/an/an/an/an/an/a



Central University of Punjab

Curated by ChEMBL


Assay Description
Inhibition of placental sulphatase (unknown origin)


Eur J Med Chem 119: 141-68 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.087
BindingDB Entry DOI: 10.7270/Q29Z96V5
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9475
PNG
(4-(1H-Imidazol-1-ylmethyl)-7-phenoxy-2H-chromen-2-...)
Show SMILES O=c1cc(Cn2ccnc2)c2ccc(Oc3ccccc3)cc2o1
Show InChI InChI=1S/C19H14N2O3/c22-19-10-14(12-21-9-8-20-13-21)17-7-6-16(11-18(17)24-19)23-15-4-2-1-3-5-15/h1-11,13H,12H2
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n/an/a 51n/an/an/an/an/an/a



Central University of Punjab

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal aromatase using testosterone as substrate


Eur J Med Chem 119: 141-68 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.087
BindingDB Entry DOI: 10.7270/Q29Z96V5
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50180683
PNG
(CHEMBL3818720)
Show SMILES COc1ccc2c(Cc3ccccc3)c(-c3ccc(Cl)cc3)c(=O)oc2c1
Show InChI InChI=1S/C23H17ClO3/c1-26-18-11-12-19-20(13-15-5-3-2-4-6-15)22(23(25)27-21(19)14-18)16-7-9-17(24)10-8-16/h2-12,14H,13H2,1H3
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n/an/a 80n/an/an/an/an/an/a



Central University of Punjab

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human MCF7 cells using [1beta-3H]androstenedione as substrate measured after 1 hr by liquid scintillation counting method


Eur J Med Chem 119: 141-68 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.087
BindingDB Entry DOI: 10.7270/Q29Z96V5
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50188234
PNG
(CHEMBL269221)
Show SMILES Cc1cc(=O)oc2ccc(OS(N)(=O)=O)cc12
Show InChI InChI=1S/C10H9NO5S/c1-6-4-10(12)15-9-3-2-7(5-8(6)9)16-17(11,13)14/h2-5H,1H3,(H2,11,13,14)
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n/an/a 380n/an/an/an/an/an/a



Central University of Punjab

Curated by ChEMBL


Assay Description
Inhibition of sulphatase in human MCF7 cells assessed as inhibition of E1-STS activity


Eur J Med Chem 119: 141-68 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.087
BindingDB Entry DOI: 10.7270/Q29Z96V5
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM23419
PNG
((2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro...)
Show SMILES Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 |r|
Show InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Central University of Punjab

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin) preincubated for 10 mins in presence of NADPH generating system followed by addition of dibenzylfluorescein ...


Eur J Med Chem 119: 141-68 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.087
BindingDB Entry DOI: 10.7270/Q29Z96V5
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM23419
PNG
((2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro...)
Show SMILES Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 |r|
Show InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
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n/an/a 5.10E+3n/an/an/an/an/an/a



Central University of Punjab

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human MCF7 cells using [1beta-3H]androstenedione as substrate measured after 1 hr by liquid scintillation counting method


Eur J Med Chem 119: 141-68 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.087
BindingDB Entry DOI: 10.7270/Q29Z96V5
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM92557
PNG
(Neoflavonoid, 9)
Show SMILES COc1cc(cc(OC)c1OC(C)=O)C1CC(=O)Oc2cc3OCOc3cc12
Show InChI InChI=1S/C20H18O8/c1-10(21)27-20-17(23-2)4-11(5-18(20)24-3)12-7-19(22)28-14-8-16-15(6-13(12)14)25-9-26-16/h4-6,8,12H,7,9H2,1-3H3
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n/an/a 1.21E+4n/an/an/an/an/an/a



Central University of Punjab

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin) preincubated for 10 mins in presence of NADPH generating system followed by addition of dibenzylfluorescein ...


Eur J Med Chem 119: 141-68 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.087
BindingDB Entry DOI: 10.7270/Q29Z96V5
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM92556
PNG
(Neoflavonoid, 8)
Show SMILES COc1cc(cc(OC)c1O)C1CC(=O)Oc2cc3OCOc3cc12
Show InChI InChI=1S/C18H16O7/c1-21-15-3-9(4-16(22-2)18(15)20)10-6-17(19)25-12-7-14-13(5-11(10)12)23-8-24-14/h3-5,7,10,20H,6,8H2,1-2H3
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n/an/a 1.21E+4n/an/an/an/an/an/a



Central University of Punjab

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin) preincubated for 10 mins in presence of NADPH generating system followed by addition of dibenzylfluorescein ...


Eur J Med Chem 119: 141-68 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.087
BindingDB Entry DOI: 10.7270/Q29Z96V5
More data for this
Ligand-Target Pair