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Compile Data Set for Download or QSAR

Found 33 hits with Last Name = 'abbate' and Initial = 's'   
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 (CYP19)


(Homo sapiens (human))
BDBM24317
PNG
(4-[(R)-(3-bromo-4-hydroxyphenyl)(1H-1,2,4-triazol-...)
Show SMILES Oc1ccc(cc1Br)[C@@H](c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C16H11BrN4O/c17-14-7-13(5-6-15(14)22)16(21-10-19-9-20-21)12-3-1-11(8-18)2-4-12/h1-7,9-10,16,22H/t16-/m1/s1
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Article
PubMed
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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM13061
PNG
(4,4 -(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitr...)
Show SMILES N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
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PubMed
n/an/a 0.890n/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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
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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PubMed
n/an/a 1.5n/an/an/an/a7.537



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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24316
PNG
(4-[(3-bromo-4-hydroxyphenyl)(1H-1,2,4-triazol-1-yl...)
Show SMILES Oc1ccc(cc1Br)C(c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C16H11BrN4O/c17-14-7-13(5-6-15(14)22)16(21-10-19-9-20-21)12-3-1-11(8-18)2-4-12/h1-7,9-10,16,22H
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PubMed
n/an/a 1.80n/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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24306
PNG
(Letrozole derivative, 40 | {2-bromo-4-[(4-cyanophe...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Br)C(c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C16H12BrN5O3S/c17-14-7-13(5-6-15(14)25-26(19,23)24)16(22-10-20-9-21-22)12-3-1-11(8-18)2-4-12/h1-7,9-10,16H,(H2,19,23,24)
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PubMed
n/an/a 3n/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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24307
PNG
(Letrozole derivative, 40a R-(+) | {2-bromo-4-[(R)-...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Br)[C@@H](c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C16H12BrN5O3S/c17-14-7-13(5-6-15(14)25-26(19,23)24)16(22-10-20-9-21-22)12-3-1-11(8-18)2-4-12/h1-7,9-10,16H,(H2,19,23,24)/t16-/m1/s1
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PubMed
n/an/a 3.20n/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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24318
PNG
(4-[(S)-(3-bromo-4-hydroxyphenyl)(1H-1,2,4-triazol-...)
Show SMILES Oc1ccc(cc1Br)[C@H](c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C16H11BrN4O/c17-14-7-13(5-6-15(14)22)16(21-10-19-9-20-21)12-3-1-11(8-18)2-4-12/h1-7,9-10,16,22H/t16-/m0/s1
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PubMed
n/an/a 3.40n/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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24315
PNG
(4-[(3-chloro-4-hydroxyphenyl)(1H-1,2,4-triazol-1-y...)
Show SMILES Oc1ccc(cc1Cl)C(c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C16H11ClN4O/c17-14-7-13(5-6-15(14)22)16(21-10-19-9-20-21)12-3-1-11(8-18)2-4-12/h1-7,9-10,16,22H
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n/an/a 5.5n/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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24314
PNG
(4-[(4-hydroxyphenyl)(1H-1,2,4-triazol-1-yl)methyl]...)
Show SMILES Oc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C16H12N4O/c17-9-12-1-3-13(4-2-12)16(20-11-18-10-19-20)14-5-7-15(21)8-6-14/h1-8,10-11,16,21H
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n/an/a 7.20n/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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24311
PNG
(2-bromo-4-[(3-bromo-4-hydroxyphenyl)(1H-1,2,4-tria...)
Show SMILES Oc1ccc(cc1Br)C(c1ccc(O)c(Br)c1)n1cncn1
Show InChI InChI=1S/C15H11Br2N3O2/c16-11-5-9(1-3-13(11)21)15(20-8-18-7-19-20)10-2-4-14(22)12(17)6-10/h1-8,15,21-22H
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PubMed
n/an/a 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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24305
PNG
(Letrozole derivative, 34 | {2-chloro-4-[(4-cyanoph...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Cl)C(c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C16H12ClN5O3S/c17-14-7-13(5-6-15(14)25-26(19,23)24)16(22-10-20-9-21-22)12-3-1-11(8-18)2-4-12/h1-7,9-10,16H,(H2,19,23,24)
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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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24304
PNG
(Letrozole derivative, 28 | {4-[(4-cyanophenyl)(1H-...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C16H13N5O3S/c17-9-12-1-3-13(4-2-12)16(21-11-19-10-20-21)14-5-7-15(8-6-14)24-25(18,22)23/h1-8,10-11,16H,(H2,18,22,23)
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n/an/a 13n/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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24308
PNG
(Letrozole derivative, 40b S-(-) | {2-bromo-4-[(S)-...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Br)[C@H](c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C16H12BrN5O3S/c17-14-7-13(5-6-15(14)25-26(19,23)24)16(22-10-20-9-21-22)12-3-1-11(8-18)2-4-12/h1-7,9-10,16H,(H2,19,23,24)/t16-/m0/s1
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PubMed
n/an/a 14.3n/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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24301
PNG
((2-bromo-4-{[3-bromo-4-(sulfamoyloxy)phenyl](1H-1,...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Br)C(c1ccc(OS(N)(=O)=O)c(Br)c1)n1cncn1
Show InChI InChI=1S/C15H13Br2N5O6S2/c16-11-5-9(1-3-13(11)27-29(18,23)24)15(22-8-20-7-21-22)10-2-4-14(12(17)6-10)28-30(19,25)26/h1-8,15H,(H2,18,23,24)(H2,19,25,26)
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PubMed
n/an/a 43n/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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24300
PNG
((3-{[3-(sulfamoyloxy)phenyl](1H-1,2,4-triazol-1-yl...)
Show SMILES NS(=O)(=O)Oc1cccc(c1)C(c1cccc(OS(N)(=O)=O)c1)n1cncn1
Show InChI InChI=1S/C15H15N5O6S2/c16-27(21,22)25-13-5-1-3-11(7-13)15(20-10-18-9-19-20)12-4-2-6-14(8-12)26-28(17,23)24/h1-10,15H,(H2,16,21,22)(H2,17,23,24)
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n/an/a 99n/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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24312
PNG
(5-[(3-hydroxy-4-methoxyphenyl)(1H-1,2,4-triazol-1-...)
Show SMILES COc1ccc(cc1O)C(c1ccc(OC)c(O)c1)n1cncn1
Show InChI InChI=1S/C17H17N3O4/c1-23-15-5-3-11(7-13(15)21)17(20-10-18-9-19-20)12-4-6-16(24-2)14(22)8-12/h3-10,17,21-22H,1-2H3
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PubMed
n/an/a 169n/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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24310
PNG
(4-[(4-hydroxyphenyl)(1H-1,2,4-triazol-1-yl)methyl]...)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)n1cncn1
Show InChI InChI=1S/C15H13N3O2/c19-13-5-1-11(2-6-13)15(18-10-16-9-17-18)12-3-7-14(20)8-4-12/h1-10,15,19-20H
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PubMed
n/an/a 178n/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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24313
PNG
(4-[(4-hydroxy-3-methoxyphenyl)(1H-1,2,4-triazol-1-...)
Show SMILES COc1cc(ccc1O)C(c1ccc(O)c(OC)c1)n1cncn1
Show InChI InChI=1S/C17H17N3O4/c1-23-15-7-11(3-5-13(15)21)17(20-10-18-9-19-20)12-4-6-14(22)16(8-12)24-2/h3-10,17,21-22H,1-2H3
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n/an/a 215n/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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(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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PubMed
n/an/a 300n/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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM24301
PNG
((2-bromo-4-{[3-bromo-4-(sulfamoyloxy)phenyl](1H-1,...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Br)C(c1ccc(OS(N)(=O)=O)c(Br)c1)n1cncn1
Show InChI InChI=1S/C15H13Br2N5O6S2/c16-11-5-9(1-3-13(11)27-29(18,23)24)15(22-8-20-7-21-22)10-2-4-14(12(17)6-10)28-30(19,25)26/h1-8,15H,(H2,18,23,24)(H2,19,25,26)
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PubMed
n/an/a 476n/an/an/an/a7.537



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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM24308
PNG
(Letrozole derivative, 40b S-(-) | {2-bromo-4-[(S)-...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Br)[C@H](c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C16H12BrN5O3S/c17-14-7-13(5-6-15(14)25-26(19,23)24)16(22-10-20-9-21-22)12-3-1-11(8-18)2-4-12/h1-7,9-10,16H,(H2,19,23,24)/t16-/m0/s1
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n/an/a 553n/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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM24305
PNG
(Letrozole derivative, 34 | {2-chloro-4-[(4-cyanoph...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Cl)C(c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C16H12ClN5O3S/c17-14-7-13(5-6-15(14)25-26(19,23)24)16(22-10-20-9-21-22)12-3-1-11(8-18)2-4-12/h1-7,9-10,16H,(H2,19,23,24)
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n/an/a 920n/an/an/an/a7.537



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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24309
PNG
(3-[(3-hydroxyphenyl)(1H-1,2,4-triazol-1-yl)methyl]...)
Show SMILES Oc1cccc(c1)C(c1cccc(O)c1)n1cncn1
Show InChI InChI=1S/C15H13N3O2/c19-13-5-1-3-11(7-13)15(18-10-16-9-17-18)12-4-2-6-14(20)8-12/h1-10,15,19-20H
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n/an/a 2.46E+3n/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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM24306
PNG
(Letrozole derivative, 40 | {2-bromo-4-[(4-cyanophe...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Br)C(c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C16H12BrN5O3S/c17-14-7-13(5-6-15(14)25-26(19,23)24)16(22-10-20-9-21-22)12-3-1-11(8-18)2-4-12/h1-7,9-10,16H,(H2,19,23,24)
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n/an/a 2.60E+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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM13062
PNG
((4-{[4-(sulfamoyloxy)phenyl](1H-1,2,4-triazol-1-yl...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)C(c1ccc(OS(N)(=O)=O)cc1)n1cncn1
Show InChI InChI=1S/C15H15N5O6S2/c16-27(21,22)25-13-5-1-11(2-6-13)15(20-10-18-9-19-20)12-3-7-14(8-4-12)26-28(17,23)24/h1-10,15H,(H2,16,21,22)(H2,17,23,24)
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n/an/a 3.04E+3n/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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM24307
PNG
(Letrozole derivative, 40a R-(+) | {2-bromo-4-[(R)-...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Br)[C@@H](c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C16H12BrN5O3S/c17-14-7-13(5-6-15(14)25-26(19,23)24)16(22-10-20-9-21-22)12-3-1-11(8-18)2-4-12/h1-7,9-10,16H,(H2,19,23,24)/t16-/m1/s1
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n/an/a 4.63E+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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM13062
PNG
((4-{[4-(sulfamoyloxy)phenyl](1H-1,2,4-triazol-1-yl...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)C(c1ccc(OS(N)(=O)=O)cc1)n1cncn1
Show InChI InChI=1S/C15H15N5O6S2/c16-27(21,22)25-13-5-1-11(2-6-13)15(20-10-18-9-19-20)12-3-7-14(8-4-12)26-28(17,23)24/h1-10,15H,(H2,16,21,22)(H2,17,23,24)
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n/an/a>1.00E+4n/an/an/an/a7.537



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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM24304
PNG
(Letrozole derivative, 28 | {4-[(4-cyanophenyl)(1H-...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C16H13N5O3S/c17-9-12-1-3-13(4-2-12)16(21-11-19-10-20-21)14-5-7-15(8-6-14)24-25(18,22)23/h1-8,10-11,16H,(H2,18,22,23)
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n/an/an/an/an/an/an/a7.537



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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM24303
PNG
((2-methoxy-4-{[3-methoxy-4-(sulfamoyloxy)phenyl](1...)
Show SMILES COc1cc(ccc1OS(N)(=O)=O)C(c1ccc(OS(N)(=O)=O)c(OC)c1)n1cncn1
Show InChI InChI=1S/C17H19N5O8S2/c1-27-15-7-11(3-5-13(15)29-31(18,23)24)17(22-10-20-9-21-22)12-4-6-14(16(8-12)28-2)30-32(19,25)26/h3-10,17H,1-2H3,(H2,18,23,24)(H2,19,25,26)
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n/an/an/an/an/an/an/a7.537



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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24303
PNG
((2-methoxy-4-{[3-methoxy-4-(sulfamoyloxy)phenyl](1...)
Show SMILES COc1cc(ccc1OS(N)(=O)=O)C(c1ccc(OS(N)(=O)=O)c(OC)c1)n1cncn1
Show InChI InChI=1S/C17H19N5O8S2/c1-27-15-7-11(3-5-13(15)29-31(18,23)24)17(22-10-20-9-21-22)12-4-6-14(16(8-12)28-2)30-32(19,25)26/h3-10,17H,1-2H3,(H2,18,23,24)(H2,19,25,26)
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n/an/an/an/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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM24300
PNG
((3-{[3-(sulfamoyloxy)phenyl](1H-1,2,4-triazol-1-yl...)
Show SMILES NS(=O)(=O)Oc1cccc(c1)C(c1cccc(OS(N)(=O)=O)c1)n1cncn1
Show InChI InChI=1S/C15H15N5O6S2/c16-27(21,22)25-13-5-1-3-11(7-13)15(20-10-18-9-19-20)12-4-2-6-14(8-12)26-28(17,23)24/h1-10,15H,(H2,16,21,22)(H2,17,23,24)
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n/an/an/an/an/an/an/a7.537



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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24302
PNG
((2-methoxy-5-{[4-methoxy-3-(sulfamoyloxy)phenyl](1...)
Show SMILES COc1ccc(cc1OS(N)(=O)=O)C(c1ccc(OC)c(OS(N)(=O)=O)c1)n1cncn1
Show InChI InChI=1S/C17H19N5O8S2/c1-27-13-5-3-11(7-15(13)29-31(18,23)24)17(22-10-20-9-21-22)12-4-6-14(28-2)16(8-12)30-32(19,25)26/h3-10,17H,1-2H3,(H2,18,23,24)(H2,19,25,26)
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n/an/an/an/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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM24302
PNG
((2-methoxy-5-{[4-methoxy-3-(sulfamoyloxy)phenyl](1...)
Show SMILES COc1ccc(cc1OS(N)(=O)=O)C(c1ccc(OC)c(OS(N)(=O)=O)c1)n1cncn1
Show InChI InChI=1S/C17H19N5O8S2/c1-27-13-5-3-11(7-15(13)29-31(18,23)24)17(22-10-20-9-21-22)12-4-6-14(28-2)16(8-12)30-32(19,25)26/h3-10,17H,1-2H3,(H2,18,23,24)(H2,19,25,26)
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n/an/an/an/an/an/an/a7.537



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 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair