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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 285.3
BDBM13061
Purchase
Wt: 322.3
BDBM85249
Wt: 340.8
BDBM85250
Wt: 331.3
BDBM85251
Wt: 322.3
BDBM85252
Wt: 308.3
BDBM85253

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 33 hits in this display   
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))
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
0.0200n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
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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2.20n/an/an/an/an/an/an/an/a



Universidade de Coimbra

Curated by ChEMBL


Assay Description
Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by Lineweaver-Burk plot in presence of NADPH


J Med Chem 52: 143-50 (2009)


Article DOI: 10.1021/jm800945c
BindingDB Entry DOI: 10.7270/Q2SQ9080
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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n/an/a 0.890n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
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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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
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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n/an/a 0.890n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


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


J Med Chem 58: 7634-58 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00386
BindingDB Entry DOI: 10.7270/Q2474CP9
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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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human aromatase coexpressed with P450 reductase by fluorimetry


Bioorg Med Chem Lett 22: 1860-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.076
BindingDB Entry DOI: 10.7270/Q2571CGS
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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n/an/a 2n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
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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n/an/a 2.80n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase expressed in baculovirus-infected cell system using 7-methoxy-trifluoromethylcoumarin as substrate after 30...


Bioorg Med Chem 22: 126-34 (2013)


Article DOI: 10.1016/j.bmc.2013.11.045
BindingDB Entry DOI: 10.7270/Q2D79CXT
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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n/an/a 2.80n/an/an/an/a7.537



Yueyang Vocational Technical College



Assay Description
This fluorescence-based assay measures the rate at which recombinant human aromatase (baculovirus/insect cell-expressed) converts the substrate 7-m...


Chem Biol Drug Des 88: 832-843 (2016)


Article DOI: 10.1111/cbdd.12812
BindingDB Entry DOI: 10.7270/Q2HM578V
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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n/an/a 3.30n/an/an/an/an/an/a



Srinakharinwirot University

Curated by ChEMBL


Assay Description
Inhibition of CYP19 (unknown origin) using O-benzyl fluorescein benzyl ester substrate preincubated for 10 mins by fluorimetric analysis relative to ...


Bioorg Med Chem 23: 3472-80 (2015)


Article DOI: 10.1016/j.bmc.2015.04.036
BindingDB Entry DOI: 10.7270/Q2CC12FV
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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n/an/a 3.40n/an/an/an/an/an/a



University of Padova

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate after 30 mins by fluorimetric analysis


J Med Chem 56: 7536-51 (2013)


Article DOI: 10.1021/jm400377z
BindingDB Entry DOI: 10.7270/Q2M046WV
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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n/an/a 4n/an/an/an/an/an/a



University of Chieti 'G. d'Annunzio'

Curated by ChEMBL


Assay Description
Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analy...


Bioorg Med Chem Lett 26: 3192-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.078
BindingDB Entry DOI: 10.7270/Q29C70CS
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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n/an/a 4.20n/an/an/an/an/an/a



Universita` di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis


J Med Chem 54: 4006-17 (2011)


Article DOI: 10.1021/jm2000689
BindingDB Entry DOI: 10.7270/Q2N58MPP
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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n/an/a 5.30n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after ...


J Med Chem 58: 2623-48 (2015)


Article DOI: 10.1021/jm501218e
BindingDB Entry DOI: 10.7270/Q2TX3H32
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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n/an/a 5.30n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP19 expressed in baculovirus infected insect cells using MFC as substrate measured after 30 mins by fluorometric an...


Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
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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n/an/a 6.10n/an/an/an/an/an/a



Universidade de Coimbra

Curated by ChEMBL


Assay Description
Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by liquid scintillation counting in presence of NADPH


J Med Chem 52: 143-50 (2009)


Article DOI: 10.1021/jm800945c
BindingDB Entry DOI: 10.7270/Q2SQ9080
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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n/an/a 8n/an/an/an/an/an/a



Universit£ de Moncton

Curated by ChEMBL


Assay Description
Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis


Eur J Med Chem 46: 4010-24 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.074
BindingDB Entry DOI: 10.7270/Q2C24WTR
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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n/an/a 9.90n/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase using [3H]-1beta-androstenedione as substrate after 16 hrs by [3H]-water method


J Med Chem 55: 8464-76 (2012)


Article DOI: 10.1021/jm300930n
BindingDB Entry DOI: 10.7270/Q2BZ675S
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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n/an/a 11.5n/an/an/an/an/an/a



Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsome CYP19


Bioorg Med Chem Lett 20: 3050-64 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.113
BindingDB Entry DOI: 10.7270/Q2CJ8FFS
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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n/an/a 11.5n/an/an/an/an/an/a



Université de Nantes

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human placental microsomes


Bioorg Med Chem Lett 18: 4713-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.094
BindingDB Entry DOI: 10.7270/Q2HD7VF7
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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n/an/a 17n/an/an/an/an/an/a



Key Laboratory of Medicinal Chemistry for Natural Resource (Yunnan University)

Curated by ChEMBL


Assay Description
Inhibition of human placental microsome aromatase after 30 mins by ELISA


Bioorg Med Chem Lett 23: 1760-2 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.045
BindingDB Entry DOI: 10.7270/Q2RN396J
More data for this
Ligand-Target Pair
Aromatase cytochrome P450


(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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n/an/a 18n/an/an/an/an/an/a



Biomolécules et Cibles Cellulaires Tumorales



Assay Description
The inhibitory activities of the compounds toward aromatase were determined in vitro using human placental microsomes and [1,2,6,7-3H]-androstenedion...


Bioorg Chem 32: 494-503 (2004)


Article DOI: 10.1016/j.bioorg.2004.06.008
BindingDB Entry DOI: 10.7270/Q21R6P2Z
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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n/an/a 18n/an/an/an/an/an/a



UPRES EA 4021 Biomol�cules et Th�rapies anti-tumorales

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human placental microsomes assessed as inhibition of aromatization of [1,2,6,7-3H] androstenedione by flow scintillation a...


Eur J Med Chem 46: 2541-5 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.043
BindingDB Entry DOI: 10.7270/Q2MC90CB
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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n/an/a 36n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method


J Med Chem 56: 460-70 (2013)


Article DOI: 10.1021/jm301408t
BindingDB Entry DOI: 10.7270/Q2X34ZSF
More data for this
Ligand-Target Pair
Aromatase cytochrome P450


(Homo sapiens (Human))
BDBM85252
PNG
(2,4-Trans-4'-hydroxy-4-imidazolyl-7-methoxyfla...)
Show SMILES COc1ccc2C(CC(Oc2c1)c1ccc(O)cc1)n1ccnc1
Show InChI InChI=1S/C19H18N2O3/c1-23-15-6-7-16-17(21-9-8-20-12-21)11-18(24-19(16)10-15)13-2-4-14(22)5-3-13/h2-10,12,17-18,22H,11H2,1H3
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n/an/a 40n/an/an/an/an/an/a



Biomolécules et Cibles Cellulaires Tumorales



Assay Description
The inhibitory activities of the compounds toward aromatase were determined in vitro using human placental microsomes and [1,2,6,7-3H]-androstenedion...


Bioorg Chem 32: 494-503 (2004)


Article DOI: 10.1016/j.bioorg.2004.06.008
BindingDB Entry DOI: 10.7270/Q21R6P2Z
More data for this
Ligand-Target Pair
Aromatase cytochrome P450


(Homo sapiens (Human))
BDBM85253
PNG
(2,4-Trans-4',7-dihydroxy-4-imidazolyl-7-methox...)
Show SMILES Oc1ccc(cc1)C1CC(c2ccc(O)cc2O1)n1ccnc1
Show InChI InChI=1S/C18H16N2O3/c21-13-3-1-12(2-4-13)17-10-16(20-8-7-19-11-20)15-6-5-14(22)9-18(15)23-17/h1-9,11,16-17,21-22H,10H2
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n/an/a 77n/an/an/an/an/an/a



Biomolécules et Cibles Cellulaires Tumorales



Assay Description
The inhibitory activities of the compounds toward aromatase were determined in vitro using human placental microsomes and [1,2,6,7-3H]-androstenedion...


Bioorg Chem 32: 494-503 (2004)


Article DOI: 10.1016/j.bioorg.2004.06.008
BindingDB Entry DOI: 10.7270/Q21R6P2Z
More data for this
Ligand-Target Pair
Aromatase cytochrome P450


(Homo sapiens (Human))
BDBM85249
PNG
(2,4-Trans-3'-hydroxy-4-imidazolyl-7-methoxyfla...)
Show SMILES COc1ccc2C(CC(Oc2c1)c1cccc(O)c1)n1ccnc1
Show InChI InChI=1S/C19H18N2O3/c1-23-15-5-6-16-17(21-8-7-20-12-21)11-18(24-19(16)10-15)13-3-2-4-14(22)9-13/h2-10,12,17-18,22H,11H2,1H3
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n/an/a 130n/an/an/an/an/an/a



Biomolécules et Cibles Cellulaires Tumorales



Assay Description
The inhibitory activities of the compounds toward aromatase were determined in vitro using human placental microsomes and [1,2,6,7-3H]-androstenedion...


Bioorg Chem 32: 494-503 (2004)


Article DOI: 10.1016/j.bioorg.2004.06.008
BindingDB Entry DOI: 10.7270/Q21R6P2Z
More data for this
Ligand-Target Pair
Aromatase cytochrome P450


(Homo sapiens (Human))
BDBM85251
PNG
(2,4-Trans-4'-cyano-4-imidazolyl-7-methoxyflava...)
Show SMILES COc1ccc2C(CC(Oc2c1)c1ccc(cc1)C#N)n1ccnc1
Show InChI InChI=1S/C20H17N3O2/c1-24-16-6-7-17-18(23-9-8-22-13-23)11-19(25-20(17)10-16)15-4-2-14(12-21)3-5-15/h2-10,13,18-19H,11H2,1H3
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n/an/a 133n/an/an/an/an/an/a



Biomolécules et Cibles Cellulaires Tumorales



Assay Description
The inhibitory activities of the compounds toward aromatase were determined in vitro using human placental microsomes and [1,2,6,7-3H]-androstenedion...


Bioorg Chem 32: 494-503 (2004)


Article DOI: 10.1016/j.bioorg.2004.06.008
BindingDB Entry DOI: 10.7270/Q21R6P2Z
More data for this
Ligand-Target Pair
Aromatase cytochrome P450


(Homo sapiens (Human))
BDBM85250
PNG
(2,4-Trans-4'-chloro-4-imidazolyl-7-methoxyflav...)
Show SMILES COc1ccc2C(CC(Oc2c1)c1ccc(Cl)cc1)n1ccnc1
Show InChI InChI=1S/C19H17ClN2O2/c1-23-15-6-7-16-17(22-9-8-21-12-22)11-18(24-19(16)10-15)13-2-4-14(20)5-3-13/h2-10,12,17-18H,11H2,1H3
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n/an/a 200n/an/an/an/an/an/a



Biomolécules et Cibles Cellulaires Tumorales



Assay Description
The inhibitory activities of the compounds toward aromatase were determined in vitro using human placental microsomes and [1,2,6,7-3H]-androstenedion...


Bioorg Chem 32: 494-503 (2004)


Article DOI: 10.1016/j.bioorg.2004.06.008
BindingDB Entry DOI: 10.7270/Q21R6P2Z
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(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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n/an/a>1.00E+3n/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 ...


Biochemistry 44: 6858-66 (2005)


Article DOI: 10.1021/bi047692e
BindingDB Entry DOI: 10.7270/Q2125QVD
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(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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n/an/a 1.42E+3n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate


J Med Chem 56: 460-70 (2013)


Article DOI: 10.1021/jm301408t
BindingDB Entry DOI: 10.7270/Q2X34ZSF
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(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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n/an/a 2.62E+3n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate


J Med Chem 56: 460-70 (2013)


Article DOI: 10.1021/jm301408t
BindingDB Entry DOI: 10.7270/Q2X34ZSF
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(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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n/an/a 2.95E+4n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of aromatase activity in human T47D cells after 24 hrs


Eur J Med Chem 124: 946-958 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.020
More data for this
Ligand-Target Pair