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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 1' and Ligand = 'BDBM13075'   
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
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM13075
PNG
(2,4-dichloro-5-sulfamoylbenzoic acid | 2000-01951 ...)
Show SMILES NS(=O)(=O)c1cc(C(O)=O)c(Cl)cc1Cl
Show InChI InChI=1S/C7H5Cl2NO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)
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Article
PubMed
n/an/a 430n/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of hydratase-activity of CA1 from human erythrocytes by CO2-hydration method


Bioorg Med Chem 18: 930-8 (2010)


Article DOI: 10.1016/j.bmc.2009.11.031
BindingDB Entry DOI: 10.7270/Q2FQ9XK3
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM13075
PNG
(2,4-dichloro-5-sulfamoylbenzoic acid | 2000-01951 ...)
Show SMILES NS(=O)(=O)c1cc(C(O)=O)c(Cl)cc1Cl
Show InChI InChI=1S/C7H5Cl2NO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)
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Article
PubMed
n/an/a 450n/an/an/an/an/an/a



Dumlupinar University



Assay Description
The carbonic anhydrase activity was assayed by following the hydration of CO2 according to the method described by Wilbur and Anderson [Wilbur et al....


J Enzyme Inhib Med Chem 26: 104-14 (2011)


Article DOI: 10.3109/14756361003733639
BindingDB Entry DOI: 10.7270/Q2PC318R
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM13075
PNG
(2,4-dichloro-5-sulfamoylbenzoic acid | 2000-01951 ...)
Show SMILES NS(=O)(=O)c1cc(C(O)=O)c(Cl)cc1Cl
Show InChI InChI=1S/C7H5Cl2NO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)
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PubMed
n/an/a 3.20E+3n/an/an/an/a7.4n/a



Dumlupinar University



Assay Description
The carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of the 4-nitrophenylacetate (NPA) to the 4-nitrophenylate...


J Enzyme Inhib Med Chem 26: 104-14 (2011)


Article DOI: 10.3109/14756361003733639
BindingDB Entry DOI: 10.7270/Q2PC318R
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM13075
PNG
(2,4-dichloro-5-sulfamoylbenzoic acid | 2000-01951 ...)
Show SMILES NS(=O)(=O)c1cc(C(O)=O)c(Cl)cc1Cl
Show InChI InChI=1S/C7H5Cl2NO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)
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Article
PubMed
n/an/a 3.20E+3n/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of esterase-activity of CA1 from human erythrocytes by spectrophotometry


Bioorg Med Chem 18: 930-8 (2010)


Article DOI: 10.1016/j.bmc.2009.11.031
BindingDB Entry DOI: 10.7270/Q2FQ9XK3
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM13075
PNG
(2,4-dichloro-5-sulfamoylbenzoic acid | 2000-01951 ...)
Show SMILES NS(=O)(=O)c1cc(C(O)=O)c(Cl)cc1Cl
Show InChI InChI=1S/C7H5Cl2NO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)
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Article
PubMed
n/an/a 7.70E+3n/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of CA1 from human erythrocytes by Lineweaver-Burke analysis


Bioorg Med Chem 18: 930-8 (2010)


Article DOI: 10.1016/j.bmc.2009.11.031
BindingDB Entry DOI: 10.7270/Q2FQ9XK3
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM13075
PNG
(2,4-dichloro-5-sulfamoylbenzoic acid | 2000-01951 ...)
Show SMILES NS(=O)(=O)c1cc(C(O)=O)c(Cl)cc1Cl
Show InChI InChI=1S/C7H5Cl2NO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)
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Article
PubMed
n/an/a 7.70E+3n/an/an/an/an/an/a



Dumlupinar University



Assay Description
The method for determination of the Ki values is described elsewhere [Landolfi et al., J. Pharmacol. Toxicol. Methods, 38:169-172; Bülbül et al., J. ...


J Enzyme Inhib Med Chem 26: 104-14 (2011)


Article DOI: 10.3109/14756361003733639
BindingDB Entry DOI: 10.7270/Q2PC318R
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM13075
PNG
(2,4-dichloro-5-sulfamoylbenzoic acid | 2000-01951 ...)
Show SMILES NS(=O)(=O)c1cc(C(O)=O)c(Cl)cc1Cl
Show InChI InChI=1S/C7H5Cl2NO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)
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Article
PubMed
n/an/an/a 5.00E+4n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
BindingDB Entry DOI: 10.7270/Q2VX0KS1
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM13075
PNG
(2,4-dichloro-5-sulfamoylbenzoic acid | 2000-01951 ...)
Show SMILES NS(=O)(=O)c1cc(C(O)=O)c(Cl)cc1Cl
Show InChI InChI=1S/C7H5Cl2NO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)
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Article
PubMed
n/an/an/a 5.00E+4n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay


Eur J Med Chem 156: 61-78 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.059
BindingDB Entry DOI: 10.7270/Q2805559
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM13075
PNG
(2,4-dichloro-5-sulfamoylbenzoic acid | 2000-01951 ...)
Show SMILES NS(=O)(=O)c1cc(C(O)=O)c(Cl)cc1Cl
Show InChI InChI=1S/C7H5Cl2NO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)
PDB
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Article
PubMed
n/an/an/a 150n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by fluorescent t...


Eur J Med Chem 156: 61-78 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.059
BindingDB Entry DOI: 10.7270/Q2805559
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM13075
PNG
(2,4-dichloro-5-sulfamoylbenzoic acid | 2000-01951 ...)
Show SMILES NS(=O)(=O)c1cc(C(O)=O)c(Cl)cc1Cl
Show InChI InChI=1S/C7H5Cl2NO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)
PDB
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Article
PubMed
n/an/an/a 150n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as kinetic dissociation constant ...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
BindingDB Entry DOI: 10.7270/Q2VX0KS1
More data for this
Ligand-Target Pair