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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 2' and Ligand = 'BDBM50330335'   
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))
BDBM50330335
PNG
(CHEMBL1276015 | Ethyl1-(3-((2-hydroxynaphthalen-1-...)
Show SMILES CCOC(=O)c1c(nn(c1-c1ccccc1)-c1cccc(c1)N=Nc1c(O)ccc2ccccc12)C(=O)Nc1nnc(s1)S(N)(=O)=O |w:22.24|
Show InChI InChI=1S/C31H24N8O6S2/c1-2-45-29(42)24-26(28(41)33-30-36-37-31(46-30)47(32,43)44)38-39(27(24)19-10-4-3-5-11-19)21-13-8-12-20(17-21)34-35-25-22-14-7-6-9-18(22)15-16-23(25)40/h3-17,40H,2H2,1H3,(H2,32,43,44)(H,33,36,41)
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380n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by Lineweaver-Burk plot analysis


Eur J Med Chem 45: 4769-73 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.041
BindingDB Entry DOI: 10.7270/Q2X06796
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50330335
PNG
(CHEMBL1276015 | Ethyl1-(3-((2-hydroxynaphthalen-1-...)
Show SMILES CCOC(=O)c1c(nn(c1-c1ccccc1)-c1cccc(c1)N=Nc1c(O)ccc2ccccc12)C(=O)Nc1nnc(s1)S(N)(=O)=O |w:22.24|
Show InChI InChI=1S/C31H24N8O6S2/c1-2-45-29(42)24-26(28(41)33-30-36-37-31(46-30)47(32,43)44)38-39(27(24)19-10-4-3-5-11-19)21-13-8-12-20(17-21)34-35-25-22-14-7-6-9-18(22)15-16-23(25)40/h3-17,40H,2H2,1H3,(H2,32,43,44)(H,33,36,41)
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n/an/a 80n/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 hydratase activity by spectrophotometry


Eur J Med Chem 45: 4769-73 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.041
BindingDB Entry DOI: 10.7270/Q2X06796
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50330335
PNG
(CHEMBL1276015 | Ethyl1-(3-((2-hydroxynaphthalen-1-...)
Show SMILES CCOC(=O)c1c(nn(c1-c1ccccc1)-c1cccc(c1)N=Nc1c(O)ccc2ccccc12)C(=O)Nc1nnc(s1)S(N)(=O)=O |w:22.24|
Show InChI InChI=1S/C31H24N8O6S2/c1-2-45-29(42)24-26(28(41)33-30-36-37-31(46-30)47(32,43)44)38-39(27(24)19-10-4-3-5-11-19)21-13-8-12-20(17-21)34-35-25-22-14-7-6-9-18(22)15-16-23(25)40/h3-17,40H,2H2,1H3,(H2,32,43,44)(H,33,36,41)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 480n/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 esterase activity by spectrophotometry


Eur J Med Chem 45: 4769-73 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.041
BindingDB Entry DOI: 10.7270/Q2X06796
More data for this
Ligand-Target Pair