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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 209.2
BDBM12590
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 6 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
lens epithelium-derived growth factor p75


(Homo sapiens)
BDBM12590
PNG
((6-aminoacridin-3-yl)amine;sulfuric acid;hydrate |...)
Show SMILES Nc1ccc2cc3ccc(N)cc3nc2c1
Show InChI InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2
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n/an/a 4.34E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: Ohio State University Assay Provider: Mam...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2Q52N9H
More data for this
Ligand-Target Pair
lens epithelium-derived growth factor p75


(Homo sapiens)
BDBM12590
PNG
((6-aminoacridin-3-yl)amine;sulfuric acid;hydrate |...)
Show SMILES Nc1ccc2cc3ccc(N)cc3nc2c1
Show InChI InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2
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n/an/a 4.46E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: Ohio State University Assay Provider: Mam...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2KD1WKS
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM12590
PNG
((6-aminoacridin-3-yl)amine;sulfuric acid;hydrate |...)
Show SMILES Nc1ccc2cc3ccc(N)cc3nc2c1
Show InChI InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2
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n/an/a 8.88E+3n/an/an/an/an/an/a



Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM12590
PNG
((6-aminoacridin-3-yl)amine;sulfuric acid;hydrate |...)
Show SMILES Nc1ccc2cc3ccc(N)cc3nc2c1
Show InChI InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2
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Article
PubMed
n/an/a 1.20E+4n/an/an/an/a8.022



Astex



Assay Description
The cleavage of the substrate was followed by monitoring the change in fluorescence at 460 nm (excitation at 365 nm) for 25 min at room temperature o...


J Med Chem 49: 1346-55 (2006)


Article DOI: 10.1021/jm050850v
BindingDB Entry DOI: 10.7270/Q20863J2
More data for this
Ligand-Target Pair
Major pollen allergen Bet v 1-A


(Betula pendula)
BDBM12590
PNG
((6-aminoacridin-3-yl)amine;sulfuric acid;hydrate |...)
Show SMILES Nc1ccc2cc3ccc(N)cc3nc2c1
Show InChI InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2
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Article
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n/an/an/a 1.40E+5n/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Binding affinity to birch major pollen allergen Bet v 1-A assessed as binding constant at 1H-6 resonance by (1)H relaxation dispersion NMR spectrosco...


J Med Chem 59: 10788-10793 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01110
BindingDB Entry DOI: 10.7270/Q28W3G8K
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM12590
PNG
((6-aminoacridin-3-yl)amine;sulfuric acid;hydrate |...)
Show SMILES Nc1ccc2cc3ccc(N)cc3nc2c1
Show InChI InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2
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n/an/an/an/a>5.00E+4n/an/an/an/a



Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair