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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 218.1
BDBM50098109
Wt: 380.3
BDBM50400983
Wt: 224.1
BDBM50400984
Wt: 224.1
BDBM50400985

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

Found 8 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
Arylsulfatase


(Pseudomonas aeruginosa)
BDBM50098109
PNG
(3-nitrophenyl sulfamate | CHEMBL283560 | Sulfamic ...)
Show SMILES NS(=O)(=O)Oc1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C6H6N2O5S/c7-14(11,12)13-6-3-1-2-5(4-6)8(9)10/h1-4H,(H2,7,11,12)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
130n/an/an/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa recombinant arylsulfatase A expressed in Escherichia coli


Bioorg Med Chem Lett 19: 477-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.059
BindingDB Entry DOI: 10.7270/Q2M61K4G
More data for this
Ligand-Target Pair
Arylsulfatase


(Pseudomonas aeruginosa)
BDBM50400985
PNG
(CHEMBL2205724)
Show SMILES OS(=O)(=O)Oc1ccc(cc1)C(F)F
Show InChI InChI=1S/C7H6F2O4S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4,7H,(H,10,11,12)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.90E+4n/an/an/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa aryl sulfatase after 20 mins by spectrophotometry


Bioorg Med Chem 20: 622-7 (2012)


Article DOI: 10.1016/j.bmc.2011.04.044
BindingDB Entry DOI: 10.7270/Q2MP54FG
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50098109
PNG
(3-nitrophenyl sulfamate | CHEMBL283560 | Sulfamic ...)
Show SMILES NS(=O)(=O)Oc1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C6H6N2O5S/c7-14(11,12)13-6-3-1-2-5(4-6)8(9)10/h1-4H,(H2,7,11,12)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 120n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
In vitro inhibition of estrone sulfatase.


Bioorg Med Chem Lett 12: 1279-82 (2002)


Article DOI: 10.1016/s0960-894x(02)00137-3
BindingDB Entry DOI: 10.7270/Q2MC90K1
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50098109
PNG
(3-nitrophenyl sulfamate | CHEMBL283560 | Sulfamic ...)
Show SMILES NS(=O)(=O)Oc1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C6H6N2O5S/c7-14(11,12)13-6-3-1-2-5(4-6)8(9)10/h1-4H,(H2,7,11,12)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.20E+5n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibitory concentration against estrone sulfatase


Bioorg Med Chem Lett 11: 899-902 (2001)


Article DOI: 10.1016/s0960-894x(01)00087-7
BindingDB Entry DOI: 10.7270/Q25M6678
More data for this
Ligand-Target Pair
Arylsulfatase


(Klebsiella pneumoniae)
BDBM50400983
PNG
(CHEMBL2205726)
Show SMILES [NH3+]CCOCCOCCNC(=O)C(F)c1ccc(OS([O-])(=O)=O)cc1
Show InChI InChI=1S/C14H21FN2O7S/c15-13(11-1-3-12(4-2-11)24-25(19,20)21)14(18)17-6-8-23-10-9-22-7-5-16/h1-4,13H,5-10,16H2,(H,17,18)(H,19,20,21)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.00E+5n/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae aryl sulfatase after 0.5 hrs by para-nitrocatechol sulfate-based colorimetric assay


Bioorg Med Chem 20: 622-7 (2012)


Article DOI: 10.1016/j.bmc.2011.04.044
BindingDB Entry DOI: 10.7270/Q2MP54FG
More data for this
Ligand-Target Pair
Arylsulfatase


(Pseudomonas aeruginosa)
BDBM50400983
PNG
(CHEMBL2205726)
Show SMILES [NH3+]CCOCCOCCNC(=O)C(F)c1ccc(OS([O-])(=O)=O)cc1
Show InChI InChI=1S/C14H21FN2O7S/c15-13(11-1-3-12(4-2-11)24-25(19,20)21)14(18)17-6-8-23-10-9-22-7-5-16/h1-4,13H,5-10,16H2,(H,17,18)(H,19,20,21)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.00E+6n/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa aryl sulfatase after 0.5 hrs by para-nitrocatechol sulfate-based colorimetric assay


Bioorg Med Chem 20: 622-7 (2012)


Article DOI: 10.1016/j.bmc.2011.04.044
BindingDB Entry DOI: 10.7270/Q2MP54FG
More data for this
Ligand-Target Pair
Arylsulfatase


(Klebsiella pneumoniae)
BDBM50400984
PNG
(CHEMBL2205725)
Show SMILES OS(=O)(=O)Oc1ccccc1C(F)F
Show InChI InChI=1S/C7H6F2O4S/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4,7H,(H,10,11,12)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.00E+7n/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae aryl sulfatase after 20 mins by spectrophotometry


Bioorg Med Chem 20: 622-7 (2012)


Article DOI: 10.1016/j.bmc.2011.04.044
BindingDB Entry DOI: 10.7270/Q2MP54FG
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50400983
PNG
(CHEMBL2205726)
Show SMILES [NH3+]CCOCCOCCNC(=O)C(F)c1ccc(OS([O-])(=O)=O)cc1
Show InChI InChI=1S/C14H21FN2O7S/c15-13(11-1-3-12(4-2-11)24-25(19,20)21)14(18)17-6-8-23-10-9-22-7-5-16/h1-4,13H,5-10,16H2,(H,17,18)(H,19,20,21)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.50E+7n/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Displacement of 3H-DHEAS from human steroid sulfatase after 1 hr by liquid scintillation counting analysis


Bioorg Med Chem 20: 622-7 (2012)


Article DOI: 10.1016/j.bmc.2011.04.044
BindingDB Entry DOI: 10.7270/Q2MP54FG
More data for this
Ligand-Target Pair