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PubMed code 17580845

Compile data set for download or QSAR
Found 45 hits of Enzyme Inhibition Constant Data   
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
Aromatase


(Homo sapiens (Human))		BDBM24341
PNG
(4-{[(4-chloro-3-hydroxyphenyl)methyl](4H-1,2,4-tri...)
Show SMILES Oc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1Cl
Show InChI InChI=1S/C16H12ClN5O/c17-15-6-3-13(7-16(15)23)9-22(21-10-19-20-11-21)14-4-1-12(8-18)2-5-14/h1-7,10-11,23H,9H2
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PubMed
n/an/a 0.180n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM24328
PNG
(4-{[(4-hydroxy-3-iodophenyl)methyl](4H-1,2,4-triaz...)
Show SMILES Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1I
Show InChI InChI=1S/C16H12IN5O/c17-15-7-13(3-6-16(15)23)9-22(21-10-19-20-11-21)14-4-1-12(8-18)2-5-14/h1-7,10-11,23H,9H2
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PubMed
n/an/a 0.330n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM24344
PNG
(4-({[3-hydroxy-4-(trifluoromethyl)phenyl]methyl}(4...)
Show SMILES Oc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1C(F)(F)F
Show InChI InChI=1S/C17H12F3N5O/c18-17(19,20)15-6-3-13(7-16(15)26)9-25(24-10-22-23-11-24)14-4-1-12(8-21)2-5-14/h1-7,10-11,26H,9H2
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n/an/a 0.400n/an/an/an/an/an/a



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM10016
PNG
(4-{[(4-bromophenyl)methyl](4H-1,2,4-triazol-4-yl)a...)
Show SMILES Brc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1
Show InChI InChI=1S/C16H12BrN5/c17-15-5-1-14(2-6-15)10-22(21-11-19-20-12-21)16-7-3-13(9-18)4-8-16/h1-8,11-12H,10H2
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n/an/a 0.5n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM24342
PNG
(4-{[(4-bromo-3-hydroxyphenyl)methyl](4H-1,2,4-tria...)
Show SMILES Oc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1Br
Show InChI InChI=1S/C16H12BrN5O/c17-15-6-3-13(7-16(15)23)9-22(21-10-19-20-11-21)14-4-1-12(8-18)2-5-14/h1-7,10-11,23H,9H2
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n/an/a 0.5n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM24332
PNG
(4-{[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl](4H...)
Show SMILES COc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)cc(Cl)c1O
Show InChI InChI=1S/C17H14ClN5O2/c1-25-16-7-13(6-15(18)17(16)24)9-23(22-10-20-21-11-22)14-4-2-12(8-19)3-5-14/h2-7,10-11,24H,9H2,1H3
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n/an/a 0.510n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM24340
PNG
(4-{[(4-fluoro-3-hydroxyphenyl)methyl](4H-1,2,4-tri...)
Show SMILES Oc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1F
Show InChI InChI=1S/C16H12FN5O/c17-15-6-3-13(7-16(15)23)9-22(21-10-19-20-11-21)14-4-1-12(8-18)2-5-14/h1-7,10-11,23H,9H2
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n/an/a 0.600n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM24335
PNG
((5-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...)
Show SMILES NS(=O)(=O)Oc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1F
Show InChI InChI=1S/C16H13FN6O3S/c17-15-6-3-13(7-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
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n/an/a 0.770n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM10020
PNG
((2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1Br
Show InChI InChI=1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
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n/an/a 0.820n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM24331
PNG
(4-({[4-hydroxy-3-(trifluoromethyl)phenyl]methyl}(4...)
Show SMILES Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1C(F)(F)F
Show InChI InChI=1S/C17H12F3N5O/c18-17(19,20)15-7-13(3-6-16(15)26)9-25(24-10-22-23-11-24)14-4-1-12(8-21)2-5-14/h1-7,10-11,26H,9H2
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n/an/a 0.880n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM24336
PNG
((2-chloro-5-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-y...)
Show SMILES NS(=O)(=O)Oc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1Cl
Show InChI InChI=1S/C16H13ClN6O3S/c17-15-6-3-13(7-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
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n/an/a 0.920n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM24327
PNG
(4-{[(3-bromo-4-hydroxyphenyl)methyl](4H-1,2,4-tria...)
Show SMILES Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1Br
Show InChI InChI=1S/C16H12BrN5O/c17-15-7-13(3-6-16(15)23)9-22(21-10-19-20-11-21)14-4-1-12(8-18)2-5-14/h1-7,10-11,23H,9H2
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n/an/a 1.10n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM24343
PNG
(4-{[(3-hydroxy-4-methoxyphenyl)methyl](4H-1,2,4-tr...)
Show SMILES COc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1O
Show InChI InChI=1S/C17H15N5O2/c1-24-17-7-4-14(8-16(17)23)10-22(21-11-19-20-12-21)15-5-2-13(9-18)3-6-15/h2-8,11-12,23H,10H2,1H3
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n/an/a 1.20n/an/an/an/an/an/a



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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n/an/a 1.5n/an/an/an/an/an/a



University of Bath



Assay Description
The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM24320
PNG
((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1I
Show InChI InChI=1S/C16H13IN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
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n/an/a 1.5n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM10019
PNG
((2-chloro-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-y...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1Cl
Show InChI InChI=1S/C16H13ClN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
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n/an/a 2.30n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM24326
PNG
(4-{[(3-chloro-4-hydroxyphenyl)methyl](4H-1,2,4-tri...)
Show SMILES Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1Cl
Show InChI InChI=1S/C16H12ClN5O/c17-15-7-13(3-6-16(15)23)9-22(21-10-19-20-11-21)14-4-1-12(8-18)2-5-14/h1-7,10-11,23H,9H2
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n/an/a 2.5n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM24329
PNG
(4-{[(4-hydroxy-3-methoxyphenyl)methyl](4H-1,2,4-tr...)
Show SMILES COc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1O
Show InChI InChI=1S/C17H15N5O2/c1-24-17-8-14(4-7-16(17)23)10-22(21-11-19-20-12-21)15-5-2-13(9-18)3-6-15/h2-8,11-12,23H,10H2,1H3
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n/an/a 2.80n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM24339
PNG
(4-{[(3-hydroxyphenyl)methyl](4H-1,2,4-triazol-4-yl...)
Show SMILES Oc1cccc(CN(c2ccc(cc2)C#N)n2cnnc2)c1
Show InChI InChI=1S/C16H13N5O/c17-9-13-4-6-15(7-5-13)21(20-11-18-19-12-20)10-14-2-1-3-16(22)8-14/h1-8,11-12,22H,10H2
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n/an/a 2.80n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM24325
PNG
(4-{[(3-fluoro-4-hydroxyphenyl)methyl](4H-1,2,4-tri...)
Show SMILES Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1F
Show InChI InChI=1S/C16H12FN5O/c17-15-7-13(3-6-16(15)23)9-22(21-10-19-20-11-21)14-4-1-12(8-18)2-5-14/h1-7,10-11,23H,9H2
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n/an/a 2.90n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM24323
PNG
((2-chloro-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-y...)
Show SMILES COc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)cc(Cl)c1OS(N)(=O)=O
Show InChI InChI=1S/C17H15ClN6O4S/c1-27-16-7-13(6-15(18)17(16)28-29(20,25)26)9-24(23-10-21-22-11-23)14-4-2-12(8-19)3-5-14/h2-7,10-11H,9H2,1H3,(H2,20,25,26)
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n/an/a 2.90n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM24337
PNG
((2-bromo-5-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl...)
Show SMILES NS(=O)(=O)Oc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1Br
Show InChI InChI=1S/C16H13BrN6O3S/c17-15-6-3-13(7-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
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n/an/a 3.90n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM24333
PNG
(4-{[(3,5-dichloro-4-hydroxyphenyl)methyl](4H-1,2,4...)
Show SMILES Oc1c(Cl)cc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1Cl
Show InChI InChI=1S/C16H11Cl2N5O/c17-14-5-12(6-15(18)16(14)24)8-23(22-9-20-21-10-22)13-3-1-11(7-19)2-4-13/h1-6,9-10,24H,8H2
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n/an/a 7.60n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM24338
PNG
((5-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...)
Show SMILES COc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1OS(N)(=O)=O
Show InChI InChI=1S/C17H16N6O4S/c1-26-16-7-4-14(8-17(16)27-28(19,24)25)10-23(22-11-20-21-12-22)15-5-2-13(9-18)3-6-15/h2-8,11-12H,10H2,1H3,(H2,19,24,25)
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n/an/a 12n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM10018
PNG
((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1F
Show InChI InChI=1S/C16H13FN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
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n/an/a 12n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM10019
PNG
((2-chloro-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-y...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1Cl
Show InChI InChI=1S/C16H13ClN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
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n/an/a 20n/an/an/an/an/an/a



University of Bath



Assay Description
The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM24324
PNG
(4-{[(4-hydroxyphenyl)methyl](4H-1,2,4-triazol-4-yl...)
Show SMILES Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1
Show InChI InChI=1S/C16H13N5O/c17-9-13-1-5-15(6-2-13)21(20-11-18-19-12-20)10-14-3-7-16(22)8-4-14/h1-8,11-12,22H,10H2
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n/an/a 23n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM24330
PNG
(5-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]me...)
Show SMILES Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1C#N
Show InChI InChI=1S/C17H12N6O/c18-8-13-1-4-16(5-2-13)23(22-11-20-21-12-22)10-14-3-6-17(24)15(7-14)9-19/h1-7,11-12,24H,10H2
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n/an/a 24n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM24322
PNG
((2-cyano-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1C#N
Show InChI InChI=1S/C17H13N7O3S/c18-8-13-1-4-16(5-2-13)24(23-11-21-22-12-23)10-14-3-6-17(15(7-14)9-19)27-28(20,25)26/h1-7,11-12H,10H2,(H2,20,25,26)
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n/an/a 27n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM10020
PNG
((2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1Br
Show InChI InChI=1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
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n/an/a 39n/an/an/an/an/an/a



University of Bath



Assay Description
The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM10021
PNG
((3-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...)
Show SMILES NS(=O)(=O)Oc1cccc(CN(c2ccc(cc2)C#N)n2cnnc2)c1
Show InChI InChI=1S/C16H14N6O3S/c17-9-13-4-6-15(7-5-13)22(21-11-19-20-12-21)10-14-2-1-3-16(8-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)
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n/an/a 39n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM10018
PNG
((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1F
Show InChI InChI=1S/C16H13FN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
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n/an/a 40n/an/an/an/an/an/a



University of Bath



Assay Description
The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM24321
PNG
((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...)
Show SMILES COc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1OS(N)(=O)=O
Show InChI InChI=1S/C17H16N6O4S/c1-26-17-8-14(4-7-16(17)27-28(19,24)25)10-23(22-11-20-21-12-22)15-5-2-13(9-18)3-6-15/h2-8,11-12H,10H2,1H3,(H2,19,24,25)
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n/an/a 42n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM10017
PNG
((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1
Show InChI InChI=1S/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)
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n/an/a 100n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM24334
PNG
(4-{[(2,3,5,6-tetrafluoro-4-hydroxyphenyl)methyl](4...)
Show SMILES Oc1c(F)c(F)c(CN(c2ccc(cc2)C#N)n2cnnc2)c(F)c1F
Show InChI InChI=1S/C16H9F4N5O/c17-12-11(13(18)15(20)16(26)14(12)19)6-25(24-7-22-23-8-24)10-3-1-9(5-21)2-4-10/h1-4,7-8,26H,6H2
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n/an/a 159n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM24320
PNG
((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1I
Show InChI InChI=1S/C16H13IN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
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n/an/a 190n/an/an/an/an/an/a



University of Bath



Assay Description
The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM10017
PNG
((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1
Show InChI InChI=1S/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)
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n/an/a 227n/an/an/an/an/an/a



University of Bath



Assay Description
The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM24321
PNG
((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...)
Show SMILES COc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1OS(N)(=O)=O
Show InChI InChI=1S/C17H16N6O4S/c1-26-17-8-14(4-7-16(17)27-28(19,24)25)10-23(22-11-20-21-12-22)15-5-2-13(9-18)3-6-15/h2-8,11-12H,10H2,1H3,(H2,19,24,25)
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n/an/a 380n/an/an/an/an/an/a



University of Bath



Assay Description
The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM24323
PNG
((2-chloro-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-y...)
Show SMILES COc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)cc(Cl)c1OS(N)(=O)=O
Show InChI InChI=1S/C17H15ClN6O4S/c1-27-16-7-13(6-15(18)17(16)28-29(20,25)26)9-24(23-10-21-22-11-23)14-4-2-12(8-19)3-5-14/h2-7,10-11H,9H2,1H3,(H2,20,25,26)
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n/an/a 536n/an/an/an/an/an/a



University of Bath



Assay Description
The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM24335
PNG
((5-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...)
Show SMILES NS(=O)(=O)Oc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1F
Show InChI InChI=1S/C16H13FN6O3S/c17-15-6-3-13(7-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
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n/an/a 590n/an/an/an/an/an/a



University of Bath



Assay Description
The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM10021
PNG
((3-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...)
Show SMILES NS(=O)(=O)Oc1cccc(CN(c2ccc(cc2)C#N)n2cnnc2)c1
Show InChI InChI=1S/C16H14N6O3S/c17-9-13-4-6-15(7-5-13)22(21-11-19-20-12-21)10-14-2-1-3-16(8-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)
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n/an/a 5.13E+3n/an/an/an/an/an/a



University of Bath



Assay Description
The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM24337
PNG
((2-bromo-5-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl...)
Show SMILES NS(=O)(=O)Oc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1Br
Show InChI InChI=1S/C16H13BrN6O3S/c17-15-6-3-13(7-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Bath



Assay Description
The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM24336
PNG
((2-chloro-5-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-y...)
Show SMILES NS(=O)(=O)Oc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1Cl
Show InChI InChI=1S/C16H13ClN6O3S/c17-15-6-3-13(7-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Bath



Assay Description
The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM24322
PNG
((2-cyano-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1C#N
Show InChI InChI=1S/C17H13N7O3S/c18-8-13-1-4-16(5-2-13)24(23-11-21-22-12-23)10-14-3-6-17(15(7-14)9-19)27-28(20,25)26/h1-7,11-12H,10H2,(H2,20,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Bath



Assay Description
The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM24338
PNG
((5-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...)
Show SMILES COc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1OS(N)(=O)=O
Show InChI InChI=1S/C17H16N6O4S/c1-26-16-7-4-14(8-17(16)27-28(19,24)25)10-23(22-11-20-21-12-22)15-5-2-13(9-18)3-6-15/h2-8,11-12H,10H2,1H3,(H2,19,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Bath



Assay Description
The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...

J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%