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7 similar compounds to monomer 50337122

Wt: 449.2
BDBM10020
Wt: 446.4
BDBM50337117
Wt: 525.3
BDBM50337118
Wt: 446.4
BDBM50337119
Wt: 476.5
BDBM50337123
Wt: 464.4
BDBM50337124
Wt: 471.4
BDBM50337125

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 19 hits for monomerid = 10020,50337117,50337118,50337119,50337123,50337124,50337125   
Target
(Institution)
LigandTarget
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
Carbonic anhydrase 2


(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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PDB
Article
PubMed
n/an/a 137n/an/an/an/a7.820



University of Bath



Assay Description
The in vitro inhibition of carbonic anhydrase was assessed by a colorimetric assay. Carbonic anhydrase-catalysed hydrolysis of p-nitrophenyl acetate ...


Biochem J 385: 715-20 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50337125
PNG
(4-(((4',6-dicyanobiphenyl-3-yl)(4H-1,2,4-triazol-4...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(C#N)c(c2)-c2ccc(cc2)C#N)n2cnnc2)cc1
Show InChI InChI=1S/C23H17N7O3S/c24-12-17-1-5-19(6-2-17)23-11-21(8-7-20(23)13-25)30(29-15-27-28-16-29)14-18-3-9-22(10-4-18)33-34(26,31)32/h1-11,15-16H,14H2,(H2,26,31,32)
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n/an/a 240n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human JEG-3 cells using [6,7-3H]E1S after 1 hr by scintillation spectrometry


ACS Med Chem Lett 2: 243-247 (2011)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(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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PubMed
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 46: 3193-6 (2003)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(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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Article
PubMed
n/an/a 39n/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 50: 3540-60 (2007)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(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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Article
PubMed
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)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(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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Article
n/an/a 0.820n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry


ACS Med Chem Lett 2: 243-247 (2011)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50337117
PNG
(5'-(benzyl(4H-1,2,4-triazol-4-yl)amino)-2'-cyanobi...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)-c1cc(ccc1C#N)N(Cc1ccccc1)n1cnnc1
Show InChI InChI=1S/C22H18N6O3S/c23-13-19-6-9-20(12-22(19)18-7-10-21(11-8-18)31-32(24,29)30)28(27-15-25-26-16-27)14-17-4-2-1-3-5-17/h1-12,15-16H,14H2,(H2,24,29,30)
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Article
n/an/a 0.100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry


ACS Med Chem Lett 2: 243-247 (2011)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50337118
PNG
(5'-((4-bromobenzyl)(4H-1,2,4-triazol-4-yl)amino)-2...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)-c1cc(ccc1C#N)N(Cc1ccc(Br)cc1)n1cnnc1
Show InChI InChI=1S/C22H17BrN6O3S/c23-19-6-1-16(2-7-19)13-29(28-14-26-27-15-28)20-8-3-18(12-24)22(11-20)17-4-9-21(10-5-17)32-33(25,30)31/h1-11,14-15H,13H2,(H2,25,30,31)
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n/an/a 0.0500n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry


ACS Med Chem Lett 2: 243-247 (2011)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50337119
PNG
(4-(((6-cyanobiphenyl-3-yl)(4H-1,2,4-triazol-4-yl)a...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(C#N)c(c2)-c2ccccc2)n2cnnc2)cc1
Show InChI InChI=1S/C22H18N6O3S/c23-13-19-8-9-20(12-22(19)18-4-2-1-3-5-18)28(27-15-25-26-16-27)14-17-6-10-21(11-7-17)31-32(24,29)30/h1-12,15-16H,14H2,(H2,24,29,30)
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n/an/a 0.210n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry


ACS Med Chem Lett 2: 243-247 (2011)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50337123
PNG
(4-(((6-cyano-4'-methoxybiphenyl-3-yl)(4H-1,2,4-tri...)
Show SMILES COc1ccc(cc1)-c1cc(ccc1C#N)N(Cc1ccc(OS(N)(=O)=O)cc1)n1cnnc1
Show InChI InChI=1S/C23H20N6O4S/c1-32-21-10-5-18(6-11-21)23-12-20(7-4-19(23)13-24)29(28-15-26-27-16-28)14-17-2-8-22(9-3-17)33-34(25,30)31/h2-12,15-16H,14H2,1H3,(H2,25,30,31)
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n/an/a 0.0150n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry


ACS Med Chem Lett 2: 243-247 (2011)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50337124
PNG
(4-(((6-cyano-4'-fluorobiphenyl-3-yl)(4H-1,2,4-tria...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(C#N)c(c2)-c2ccc(F)cc2)n2cnnc2)cc1
Show InChI InChI=1S/C22H17FN6O3S/c23-19-6-3-17(4-7-19)22-11-20(8-5-18(22)12-24)29(28-14-26-27-15-28)13-16-1-9-21(10-2-16)32-33(25,30)31/h1-11,14-15H,13H2,(H2,25,30,31)
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n/an/a 0.470n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry


ACS Med Chem Lett 2: 243-247 (2011)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50337125
PNG
(4-(((4',6-dicyanobiphenyl-3-yl)(4H-1,2,4-triazol-4...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(C#N)c(c2)-c2ccc(cc2)C#N)n2cnnc2)cc1
Show InChI InChI=1S/C23H17N7O3S/c24-12-17-1-5-19(6-2-17)23-11-21(8-7-20(23)13-25)30(29-15-27-28-16-29)14-18-3-9-22(10-4-18)33-34(26,31)32/h1-11,15-16H,14H2,(H2,26,31,32)
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Article
n/an/a 0.75n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry


ACS Med Chem Lett 2: 243-247 (2011)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(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



TBA

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human JEG-3 cells using [6,7-3H]E1S after 1 hr by scintillation spectrometry


ACS Med Chem Lett 2: 243-247 (2011)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50337117
PNG
(5'-(benzyl(4H-1,2,4-triazol-4-yl)amino)-2'-cyanobi...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)-c1cc(ccc1C#N)N(Cc1ccccc1)n1cnnc1
Show InChI InChI=1S/C22H18N6O3S/c23-13-19-6-9-20(12-22(19)18-7-10-21(11-8-18)31-32(24,29)30)28(27-15-25-26-16-27)14-17-4-2-1-3-5-17/h1-12,15-16H,14H2,(H2,24,29,30)
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n/an/a 2.90E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human JEG-3 cells using [6,7-3H]E1S after 1 hr by scintillation spectrometry


ACS Med Chem Lett 2: 243-247 (2011)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50337118
PNG
(5'-((4-bromobenzyl)(4H-1,2,4-triazol-4-yl)amino)-2...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)-c1cc(ccc1C#N)N(Cc1ccc(Br)cc1)n1cnnc1
Show InChI InChI=1S/C22H17BrN6O3S/c23-19-6-1-16(2-7-19)13-29(28-14-26-27-15-28)20-8-3-18(12-24)22(11-20)17-4-9-21(10-5-17)32-33(25,30)31/h1-11,14-15H,13H2,(H2,25,30,31)
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n/an/a 2.90E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human JEG-3 cells using [6,7-3H]E1S after 1 hr by scintillation spectrometry


ACS Med Chem Lett 2: 243-247 (2011)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50337119
PNG
(4-(((6-cyanobiphenyl-3-yl)(4H-1,2,4-triazol-4-yl)a...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(C#N)c(c2)-c2ccccc2)n2cnnc2)cc1
Show InChI InChI=1S/C22H18N6O3S/c23-13-19-8-9-20(12-22(19)18-4-2-1-3-5-18)28(27-15-25-26-16-27)14-17-6-10-21(11-7-17)31-32(24,29)30/h1-12,15-16H,14H2,(H2,24,29,30)
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n/an/a 17n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human JEG-3 cells using [6,7-3H]E1S after 1 hr by scintillation spectrometry


ACS Med Chem Lett 2: 243-247 (2011)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50337123
PNG
(4-(((6-cyano-4'-methoxybiphenyl-3-yl)(4H-1,2,4-tri...)
Show SMILES COc1ccc(cc1)-c1cc(ccc1C#N)N(Cc1ccc(OS(N)(=O)=O)cc1)n1cnnc1
Show InChI InChI=1S/C23H20N6O4S/c1-32-21-10-5-18(6-11-21)23-12-20(7-4-19(23)13-24)29(28-15-26-27-16-28)14-17-2-8-22(9-3-17)33-34(25,30)31/h2-12,15-16H,14H2,1H3,(H2,25,30,31)
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n/an/a 22n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human JEG-3 cells using [6,7-3H]E1S after 1 hr by scintillation spectrometry


ACS Med Chem Lett 2: 243-247 (2011)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50337124
PNG
(4-(((6-cyano-4'-fluorobiphenyl-3-yl)(4H-1,2,4-tria...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(C#N)c(c2)-c2ccc(F)cc2)n2cnnc2)cc1
Show InChI InChI=1S/C22H17FN6O3S/c23-19-6-3-17(4-7-19)22-11-20(8-5-18(22)12-24)29(28-14-26-27-15-28)13-16-1-9-21(10-2-16)32-33(25,30)31/h1-11,14-15H,13H2,(H2,25,30,31)
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n/an/a 55n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human JEG-3 cells using [6,7-3H]E1S after 1 hr by scintillation spectrometry


ACS Med Chem Lett 2: 243-247 (2011)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(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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Article
PubMed
n/an/a 39n/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 46: 3193-6 (2003)

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