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BDBM10017 (4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl) sulfamate::JMC503540 Compound 2::YM511 Analog 4::YM511-based dual aromatase-sulfatase inhibitor (DASI) 4::dual aromatase-sulfatase inhibitor 4

SMILES: NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1

InChI Key: InChIKey=WEXGHQDVDVWOIU-UHFFFAOYSA-N

Data: 9 IC50

PDB links: 1 PDB ID matches this monomer. 1 PDB ID contains this monomer as substructures. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 10017   
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))
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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PDB
Article
PubMed
n/an/a 27n/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 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aromatase (CYP19)


(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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Article
PubMed
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 ...


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


(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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Article
PubMed
n/an/a 227n/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 ...


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


(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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Article
PubMed
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 ...


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


(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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Article
PubMed
n/an/a 100n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin) expressed in JEG-3 cells


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


(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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Article
n/an/a 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


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


(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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Article
n/an/a 277n/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


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


(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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Article
PubMed
n/an/a 227n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of STS activity (unknown origin) expressed in JEG-3 cells


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


(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)
PDB
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Article
PubMed
n/an/a 227n/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 ...


Citation and Details
More data for this
Ligand-Target Pair