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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 = 'BDBM50299574'   
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))
BDBM50299574
PNG
((2R,3S,4S,5R,6S)-2-(acetoxymethyl)-6-sulfamoyltetr...)
Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)S(N)(=O)=O |r|
Show InChI InChI=1S/C14H21NO11S/c1-6(16)22-5-10-11(23-7(2)17)12(24-8(3)18)13(25-9(4)19)14(26-10)27(15,20)21/h10-14H,5H2,1-4H3,(H2,15,20,21)/t10-,11+,12+,13-,14+/m1/s1
PDB
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
4.35E+3n/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)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50299574
PNG
((2R,3S,4S,5R,6S)-2-(acetoxymethyl)-6-sulfamoyltetr...)
Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)S(N)(=O)=O |r|
Show InChI InChI=1S/C14H21NO11S/c1-6(16)22-5-10-11(23-7(2)17)12(24-8(3)18)13(25-9(4)19)14(26-10)27(15,20)21/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
4.73E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human cloned CA2 by stopped flow CO2 hydration assay


J Med Chem 52: 6421-32 (2009)


Article DOI: 10.1021/jm900914e
BindingDB Entry DOI: 10.7270/Q2N29XV0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)