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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 = 'BDBM50278780'   
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))
BDBM50278780
PNG
((2R,3R,4S,5R,6S)-2-(acetoxymethyl)-6-((1-(4-sulfam...)
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(=O)(=O)Cc1cn(nn1)-c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C23H28N4O13S2/c1-12(28)36-10-19-20(37-13(2)29)21(38-14(3)30)22(39-15(4)31)23(40-19)41(32,33)11-16-9-27(26-25-16)17-5-7-18(8-6-17)42(24,34)35/h5-9,19-23H,10-11H2,1-4H3,(H2,24,34,35)/t19-,20-,21+,22-,23+/m1/s1
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6.90n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50278780
PNG
((2R,3R,4S,5R,6S)-2-(acetoxymethyl)-6-((1-(4-sulfam...)
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(=O)(=O)Cc1cn(nn1)-c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C23H28N4O13S2/c1-12(28)36-10-19-20(37-13(2)29)21(38-14(3)30)22(39-15(4)31)23(40-19)41(32,33)11-16-9-27(26-25-16)17-5-7-18(8-6-17)42(24,34)35/h5-9,19-23H,10-11H2,1-4H3,(H2,24,34,35)/t19-,20-,21+,22-,23+/m1/s1
PDB
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UniProtKB/SwissProt

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DrugBank
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
6.90n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 2273-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.086
BindingDB Entry DOI: 10.7270/Q2QF8TSW
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50278780
PNG
((2R,3R,4S,5R,6S)-2-(acetoxymethyl)-6-((1-(4-sulfam...)
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(=O)(=O)Cc1cn(nn1)-c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C23H28N4O13S2/c1-12(28)36-10-19-20(37-13(2)29)21(38-14(3)30)22(39-15(4)31)23(40-19)41(32,33)11-16-9-27(26-25-16)17-5-7-18(8-6-17)42(24,34)35/h5-9,19-23H,10-11H2,1-4H3,(H2,24,34,35)/t19-,20-,21+,22-,23+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
6.90n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair