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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 = 'BDBM50339441'   
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))
BDBM50339441
PNG
(1,2,3,4-Tetra-O-acetyl-6-sulfamoyl-beta-D-glucopyr...)
Show SMILES CC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O |r|
Show InChI InChI=1S/C14H21NO12S/c1-6(16)23-11-10(5-22-28(15,20)21)27-14(26-9(4)19)13(25-8(3)18)12(11)24-7(2)17/h10-14H,5H2,1-4H3,(H2,15,20,21)/t10-,11-,12+,13-,14-/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
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
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50339441
PNG
(1,2,3,4-Tetra-O-acetyl-6-sulfamoyl-beta-D-glucopyr...)
Show SMILES CC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O |r|
Show InChI InChI=1S/C14H21NO12S/c1-6(16)23-11-10(5-22-28(15,20)21)27-14(26-9(4)19)13(25-8(3)18)12(11)24-7(2)17/h10-14H,5H2,1-4H3,(H2,15,20,21)/t10-,11-,12+,13-,14-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
307n/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