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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 9' and Ligand = 'BDBM50278846'   
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 9


(Homo sapiens (Human))
BDBM50278846
PNG
(4-(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydrox...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(CS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1 |r|
Show InChI InChI=1S/C15H20N4O9S2/c16-30(26,27)10-3-1-9(2-4-10)19-5-8(17-18-19)7-29(24,25)15-14(23)13(22)12(21)11(6-20)28-15/h1-5,11-15,20-23H,6-7H2,(H2,16,26,27)/t11-,12-,13+,14-,15+/m1/s1
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9.5n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 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 9


(Homo sapiens (Human))
BDBM50278846
PNG
(4-(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydrox...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(CS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1 |r|
Show InChI InChI=1S/C15H20N4O9S2/c16-30(26,27)10-3-1-9(2-4-10)19-5-8(17-18-19)7-29(24,25)15-14(23)13(22)12(21)11(6-20)28-15/h1-5,11-15,20-23H,6-7H2,(H2,16,26,27)/t11-,12-,13+,14-,15+/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
9.5n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 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 9


(Homo sapiens (Human))
BDBM50278846
PNG
(4-(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydrox...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(CS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1 |r|
Show InChI InChI=1S/C15H20N4O9S2/c16-30(26,27)10-3-1-9(2-4-10)19-5-8(17-18-19)7-29(24,25)15-14(23)13(22)12(21)11(6-20)28-15/h1-5,11-15,20-23H,6-7H2,(H2,16,26,27)/t11-,12-,13+,14-,15+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
9.5n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 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