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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 2' and Ligand = 'BDBM50339442'   
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))
BDBM50339442
PNG
(CHEMBL1688317 | Methyl-6-sulfamoyl-alpha-D-glucopy...)
Show SMILES CO[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C7H15NO8S/c1-14-7-6(11)5(10)4(9)3(16-7)2-15-17(8,12)13/h3-7,9-11H,2H2,1H3,(H2,8,12,13)/t3-,4-,5+,6-,7+/m1/s1
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PC cid
PC sid
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Article
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11n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1419-26 (2013)


Article DOI: 10.1016/j.bmc.2012.10.043
BindingDB Entry DOI: 10.7270/Q2FT8ND6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50339442
PNG
(CHEMBL1688317 | Methyl-6-sulfamoyl-alpha-D-glucopy...)
Show SMILES CO[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C7H15NO8S/c1-14-7-6(11)5(10)4(9)3(16-7)2-15-17(8,12)13/h3-7,9-11H,2H2,1H3,(H2,8,12,13)/t3-,4-,5+,6-,7+/m1/s1
PDB
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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
129n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by CO2 hydration assay


J Med Chem 54: 1481-9 (2011)


Article DOI: 10.1021/jm101525j
BindingDB Entry DOI: 10.7270/Q25T3KSX
More data for this
Ligand-Target Pair
3D
3D Structure (docked)