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Compile Data Set for Download or QSAR

Found 21 hits of Enz. Inhib. data with enzyme = 'Aromatase (CYP19)' and Substrate = 'BDBM29231'   
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
Aromatase (CYP19)


(Homo sapiens (human))
BDBM29227
PNG
(casimiroin analogue, 1p)
Show SMILES COc1cc(OC)c2n(C)c(=O)cc(C)c2c1OC
Show InChI InChI=1S/C14H17NO4/c1-8-6-11(16)15(2)13-9(17-3)7-10(18-4)14(19-5)12(8)13/h6-7H,1-5H3
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PubMed
n/an/a 100n/an/an/an/an/an/a



Purdue University



Assay Description
Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...


J Med Chem 52: 1873-84 (2009)


Article DOI: 10.1021/jm801335z
BindingDB Entry DOI: 10.7270/Q2NP22RV
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM9460
PNG
(3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione | 3...)
Show SMILES CCC1(CCC(=O)NC1=O)c1ccc(N)cc1
Show InChI InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)
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n/an/a 270n/an/an/an/an/an/a



Purdue University



Assay Description
Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...


J Med Chem 52: 1873-84 (2009)


Article DOI: 10.1021/jm801335z
BindingDB Entry DOI: 10.7270/Q2NP22RV
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM29229
PNG
(casimiroin analogue, 1r)
Show SMILES COc1c(OC)c(OC)c2n(C)c(=O)cc(C)c2c1OC
Show InChI InChI=1S/C15H19NO5/c1-8-7-9(17)16(2)11-10(8)12(18-3)14(20-5)15(21-6)13(11)19-4/h7H,1-6H3
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n/an/a 760n/an/an/an/an/an/a



Purdue University



Assay Description
Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...


J Med Chem 52: 1873-84 (2009)


Article DOI: 10.1021/jm801335z
BindingDB Entry DOI: 10.7270/Q2NP22RV
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM29221
PNG
(casimiroin analogue, 1j)
Show SMILES COc1cc(OC)c2n(C)c(=O)cc(C)c2c1
Show InChI InChI=1S/C13H15NO3/c1-8-5-12(15)14(2)13-10(8)6-9(16-3)7-11(13)17-4/h5-7H,1-4H3
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n/an/a 960n/an/an/an/an/an/a



Purdue University



Assay Description
Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...


J Med Chem 52: 1873-84 (2009)


Article DOI: 10.1021/jm801335z
BindingDB Entry DOI: 10.7270/Q2NP22RV
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM29223
PNG
(casimiroin analogue, 1l)
Show SMILES COc1ccc(OC)c2n(C)c(=O)cc(C)c12
Show InChI InChI=1S/C13H15NO3/c1-8-7-11(15)14(2)13-10(17-4)6-5-9(16-3)12(8)13/h5-7H,1-4H3
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n/an/a 960n/an/an/an/an/an/a



Purdue University



Assay Description
Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...


J Med Chem 52: 1873-84 (2009)


Article DOI: 10.1021/jm801335z
BindingDB Entry DOI: 10.7270/Q2NP22RV
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM29213
PNG
(casimiroin analogue, 1b)
Show SMILES Cc1cc(=O)n(C)c2c3OCOc3ccc12
Show InChI InChI=1S/C12H11NO3/c1-7-5-10(14)13(2)11-8(7)3-4-9-12(11)16-6-15-9/h3-5H,6H2,1-2H3
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n/an/a 1.25E+3n/an/an/an/an/an/a



Purdue University



Assay Description
Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...


J Med Chem 52: 1873-84 (2009)


Article DOI: 10.1021/jm801335z
BindingDB Entry DOI: 10.7270/Q2NP22RV
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM29217
PNG
(casimiroin analogue, 1f)
Show SMILES COc1cccc2c(C)cc(=O)n(C)c12
Show InChI InChI=1S/C12H13NO2/c1-8-7-11(14)13(2)12-9(8)5-4-6-10(12)15-3/h4-7H,1-3H3
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n/an/a 2.02E+3n/an/an/an/an/an/a



Purdue University



Assay Description
Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...


J Med Chem 52: 1873-84 (2009)


Article DOI: 10.1021/jm801335z
BindingDB Entry DOI: 10.7270/Q2NP22RV
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM29225
PNG
(casimiroin analogue, 1n)
Show SMILES COc1cc2c(C)cc(=O)n(C)c2c(OC)c1OC
Show InChI InChI=1S/C14H17NO4/c1-8-6-11(16)15(2)12-9(8)7-10(17-3)13(18-4)14(12)19-5/h6-7H,1-5H3
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n/an/a 2.72E+3n/an/an/an/an/an/a



Purdue University



Assay Description
Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...


J Med Chem 52: 1873-84 (2009)


Article DOI: 10.1021/jm801335z
BindingDB Entry DOI: 10.7270/Q2NP22RV
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM29210
PNG
(casimiroin)
Show SMILES COc1cc(=O)n(C)c2c3OCOc3ccc12
Show InChI InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3
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n/an/a 3.92E+3n/an/an/an/an/an/a



Purdue University



Assay Description
Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...


J Med Chem 52: 1873-84 (2009)


Article DOI: 10.1021/jm801335z
BindingDB Entry DOI: 10.7270/Q2NP22RV
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM29228
PNG
(casimiroin analogue, 1q)
Show SMILES COc1c(OC)c(OC)c2c(C)cc(=O)[nH]c2c1OC
Show InChI InChI=1S/C14H17NO5/c1-7-6-8(16)15-10-9(7)11(17-2)13(19-4)14(20-5)12(10)18-3/h6H,1-5H3,(H,15,16)
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n/an/a 5.68E+3n/an/an/an/an/an/a



Purdue University



Assay Description
Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...


J Med Chem 52: 1873-84 (2009)


Article DOI: 10.1021/jm801335z
BindingDB Entry DOI: 10.7270/Q2NP22RV
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM29219
PNG
(casimiroin analogue, 1h)
Show SMILES COc1ccc2c(C)cc(=O)n(C)c2c1OC
Show InChI InChI=1S/C13H15NO3/c1-8-7-11(15)14(2)12-9(8)5-6-10(16-3)13(12)17-4/h5-7H,1-4H3
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n/an/a 5.76E+3n/an/an/an/an/an/a



Purdue University



Assay Description
Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...


J Med Chem 52: 1873-84 (2009)


Article DOI: 10.1021/jm801335z
BindingDB Entry DOI: 10.7270/Q2NP22RV
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM29226
PNG
(casimiroin analogue, 1o)
Show SMILES COc1cc(OC)c2[nH]c(=O)cc(C)c2c1OC
Show InChI InChI=1S/C13H15NO4/c1-7-5-10(15)14-12-8(16-2)6-9(17-3)13(18-4)11(7)12/h5-6H,1-4H3,(H,14,15)
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n/an/a 1.48E+4n/an/an/an/an/an/a



Purdue University



Assay Description
Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...


J Med Chem 52: 1873-84 (2009)


Article DOI: 10.1021/jm801335z
BindingDB Entry DOI: 10.7270/Q2NP22RV
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM29224
PNG
(casimiroin analogue, 1m)
Show SMILES COc1cc2c(C)cc(=O)[nH]c2c(OC)c1OC
Show InChI InChI=1S/C13H15NO4/c1-7-5-10(15)14-11-8(7)6-9(16-2)12(17-3)13(11)18-4/h5-6H,1-4H3,(H,14,15)
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n/an/a 1.85E+4n/an/an/an/an/an/a



Purdue University



Assay Description
Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...


J Med Chem 52: 1873-84 (2009)


Article DOI: 10.1021/jm801335z
BindingDB Entry DOI: 10.7270/Q2NP22RV
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM29222
PNG
(casimiroin analogue, 1k)
Show SMILES COc1ccc(OC)c2c(C)cc(=O)[nH]c12
Show InChI InChI=1S/C12H13NO3/c1-7-6-10(14)13-12-9(16-3)5-4-8(15-2)11(7)12/h4-6H,1-3H3,(H,13,14)
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n/an/a 2.68E+4n/an/an/an/an/an/a



Purdue University



Assay Description
Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...


J Med Chem 52: 1873-84 (2009)


Article DOI: 10.1021/jm801335z
BindingDB Entry DOI: 10.7270/Q2NP22RV
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM29218
PNG
(casimiroin analogue, 1g)
Show SMILES COc1ccc2c(C)cc(=O)[nH]c2c1OC
Show InChI InChI=1S/C12H13NO3/c1-7-6-10(14)13-11-8(7)4-5-9(15-2)12(11)16-3/h4-6H,1-3H3,(H,13,14)
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n/an/a 3.15E+4n/an/an/an/an/an/a



Purdue University



Assay Description
Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...


J Med Chem 52: 1873-84 (2009)


Article DOI: 10.1021/jm801335z
BindingDB Entry DOI: 10.7270/Q2NP22RV
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM29220
PNG
(casimiroin analogue, 1i)
Show SMILES COc1cc(OC)c2[nH]c(=O)cc(C)c2c1
Show InChI InChI=1S/C12H13NO3/c1-7-4-11(14)13-12-9(7)5-8(15-2)6-10(12)16-3/h4-6H,1-3H3,(H,13,14)
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n/an/a>9.13E+4n/an/an/an/an/an/a



Purdue University



Assay Description
Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...


J Med Chem 52: 1873-84 (2009)


Article DOI: 10.1021/jm801335z
BindingDB Entry DOI: 10.7270/Q2NP22RV
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM29230
PNG
(quinone, 12)
Show SMILES Cc1cc(=O)n(C)c2C(=O)C=CC(=O)c12
Show InChI InChI=1S/C11H9NO3/c1-6-5-9(15)12(2)11-8(14)4-3-7(13)10(6)11/h3-5H,1-2H3
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n/an/a>9.84E+4n/an/an/an/an/an/a



Purdue University



Assay Description
Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...


J Med Chem 52: 1873-84 (2009)


Article DOI: 10.1021/jm801335z
BindingDB Entry DOI: 10.7270/Q2NP22RV
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM29212
PNG
(casimiroin analogue, 1a)
Show SMILES Cc1cc(=O)[nH]c2c3OCOc3ccc12
Show InChI InChI=1S/C11H9NO3/c1-6-4-9(13)12-10-7(6)2-3-8-11(10)15-5-14-8/h2-4H,5H2,1H3,(H,12,13)
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n/an/a>9.85E+4n/an/an/an/an/an/a



Purdue University



Assay Description
Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...


J Med Chem 52: 1873-84 (2009)


Article DOI: 10.1021/jm801335z
BindingDB Entry DOI: 10.7270/Q2NP22RV
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM29216
PNG
(casimiroin analogue, 1e)
Show SMILES COc1cccc2c(C)cc(=O)[nH]c12
Show InChI InChI=1S/C11H11NO2/c1-7-6-10(13)12-11-8(7)4-3-5-9(11)14-2/h3-6H,1-2H3,(H,12,13)
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n/an/a>1.06E+5n/an/an/an/an/an/a



Purdue University



Assay Description
Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...


J Med Chem 52: 1873-84 (2009)


Article DOI: 10.1021/jm801335z
BindingDB Entry DOI: 10.7270/Q2NP22RV
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM29215
PNG
(casimiroin analogue, 1d)
Show SMILES Cc1cc(=O)n(C)c2ccccc12
Show InChI InChI=1S/C11H11NO/c1-8-7-11(13)12(2)10-6-4-3-5-9(8)10/h3-7H,1-2H3
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n/an/a>1.16E+5n/an/an/an/an/an/a



Purdue University



Assay Description
Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...


J Med Chem 52: 1873-84 (2009)


Article DOI: 10.1021/jm801335z
BindingDB Entry DOI: 10.7270/Q2NP22RV
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM29214
PNG
(casimiroin analogue, 1c | cid_69088)
Show SMILES Cc1cc(=O)[nH]c2ccccc12
Show InChI InChI=1S/C10H9NO/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,11,12)
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n/an/a>1.26E+5n/an/an/an/an/an/a



Purdue University



Assay Description
Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...


J Med Chem 52: 1873-84 (2009)


Article DOI: 10.1021/jm801335z
BindingDB Entry DOI: 10.7270/Q2NP22RV
More data for this
Ligand-Target Pair