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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 394.4
BDBM50105976

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

Found 5 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
Beta-lactamase


(Escherichia coli)
BDBM50105976
PNG
(3-Hydroxy-4-(1-hydroxy-naphthalen-2-ylazo)-naphtha...)
Show SMILES Oc1cc(c2ccccc2c1N=Nc1ccc2ccccc2c1O)S(O)(=O)=O |w:12.14|
Show InChI InChI=1S/C20H14N2O5S/c23-17-11-18(28(25,26)27)14-7-3-4-8-15(14)19(17)22-21-16-10-9-12-5-1-2-6-13(12)20(16)24/h1-11,23-24H,(H,25,26,27)
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PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-lactamase


J Med Chem 45: 1712-22 (2002)


BindingDB Entry DOI: 10.7270/Q20C4WHD
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)
BDBM50105976
PNG
(3-Hydroxy-4-(1-hydroxy-naphthalen-2-ylazo)-naphtha...)
Show SMILES Oc1cc(c2ccccc2c1N=Nc1ccc2ccccc2c1O)S(O)(=O)=O |w:12.14|
Show InChI InChI=1S/C20H14N2O5S/c23-17-11-18(28(25,26)27)14-7-3-4-8-15(14)19(17)22-21-16-10-9-12-5-1-2-6-13(12)20(16)24/h1-11,23-24H,(H,25,26,27)
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Article
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against Amp C beta-Lactamase


J Med Chem 46: 4265-72 (2003)


Article DOI: 10.1021/jm030266r
BindingDB Entry DOI: 10.7270/Q29C6Z59
More data for this
Ligand-Target Pair
Chymotrypsin-C


(Homo sapiens (Human))
BDBM50105976
PNG
(3-Hydroxy-4-(1-hydroxy-naphthalen-2-ylazo)-naphtha...)
Show SMILES Oc1cc(c2ccccc2c1N=Nc1ccc2ccccc2c1O)S(O)(=O)=O |w:12.14|
Show InChI InChI=1S/C20H14N2O5S/c23-17-11-18(28(25,26)27)14-7-3-4-8-15(14)19(17)22-21-16-10-9-12-5-1-2-6-13(12)20(16)24/h1-11,23-24H,(H,25,26,27)
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PubMed
n/an/a 9.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against chymotrypsinogen


J Med Chem 45: 1712-22 (2002)


BindingDB Entry DOI: 10.7270/Q20C4WHD
More data for this
Ligand-Target Pair
Beta-galactosidase


(Homo sapiens (Human))
BDBM50105976
PNG
(3-Hydroxy-4-(1-hydroxy-naphthalen-2-ylazo)-naphtha...)
Show SMILES Oc1cc(c2ccccc2c1N=Nc1ccc2ccccc2c1O)S(O)(=O)=O |w:12.14|
Show InChI InChI=1S/C20H14N2O5S/c23-17-11-18(28(25,26)27)14-7-3-4-8-15(14)19(17)22-21-16-10-9-12-5-1-2-6-13(12)20(16)24/h1-11,23-24H,(H,25,26,27)
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n/an/a 6.00E+5n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Beta-galactosidase


J Med Chem 45: 1712-22 (2002)


BindingDB Entry DOI: 10.7270/Q20C4WHD
More data for this
Ligand-Target Pair
Thrombopoietin receptor


(Homo sapiens (Human))
BDBM50105976
PNG
(3-Hydroxy-4-(1-hydroxy-naphthalen-2-ylazo)-naphtha...)
Show SMILES Oc1cc(c2ccccc2c1N=Nc1ccc2ccccc2c1O)S(O)(=O)=O |w:12.14|
Show InChI InChI=1S/C20H14N2O5S/c23-17-11-18(28(25,26)27)14-7-3-4-8-15(14)19(17)22-21-16-10-9-12-5-1-2-6-13(12)20(16)24/h1-11,23-24H,(H,25,26,27)
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PubMed
n/an/an/an/a 70n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells


J Med Chem 44: 3730-45 (2001)


BindingDB Entry DOI: 10.7270/Q2MP52KF
More data for this
Ligand-Target Pair