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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 2' and Ligand = 'BDBM50380148'   
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 2


(Homo sapiens (Human))
BDBM50380148
PNG
(CHEMBL2011156 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-2-9(3-5-10)11(16)8-19-12-14-6-1-7-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/an/an/an/a 1.60E+6n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA2 expressed in Escherichia coli assessed as association rate constant after 30 secs by surface plasmon resona...


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50380148
PNG
(CHEMBL2011156 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-2-9(3-5-10)11(16)8-19-12-14-6-1-7-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/an/an/a 0.00800n/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA2 expressed in Escherichia coli assessed as dissociation rate constant after 30 secs by surface plasmon reson...


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50380148
PNG
(CHEMBL2011156 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-2-9(3-5-10)11(16)8-19-12-14-6-1-7-15-12/h1-7H,8H2,(H2,13,17,18)
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Article
PubMed
n/an/an/a 17n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase-2 by thermal shift assay


Eur J Med Chem 51: 259-70 (2012)


Article DOI: 10.1016/j.ejmech.2012.02.050
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50380148
PNG
(CHEMBL2011156 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-2-9(3-5-10)11(16)8-19-12-14-6-1-7-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/a 7.10n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluorescence-based thermal shift assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50380148
PNG
(CHEMBL2011156 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-2-9(3-5-10)11(16)8-19-12-14-6-1-7-15-12/h1-7H,8H2,(H2,13,17,18)
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PC sid
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Article
PubMed
n/an/an/a 12n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay


Eur J Med Chem 51: 259-70 (2012)


Article DOI: 10.1016/j.ejmech.2012.02.050
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50380148
PNG
(CHEMBL2011156 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-2-9(3-5-10)11(16)8-19-12-14-6-1-7-15-12/h1-7H,8H2,(H2,13,17,18)
PDB
MMDB

Reactome pathway
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PC cid
PC sid
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UniChem
PubMed
n/an/an/a 5.20n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA2 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)