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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 = 'BDBM50298204'   
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))
BDBM50298204
PNG
(6-(4-(4-iodophenyl)butanamido)-2-(4-oxo-4-(5-sulfa...)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)CCC(=O)NC(CCCCNC(=O)CCCc2ccc(I)cc2)C(O)=O)s1
Show InChI InChI=1S/C22H29IN6O7S2/c23-15-9-7-14(8-10-15)4-3-6-17(30)25-13-2-1-5-16(20(33)34)26-18(31)11-12-19(32)27-21-28-29-22(37-21)38(24,35)36/h7-10,16H,1-6,11-13H2,(H,25,30)(H,26,31)(H,33,34)(H2,24,35,36)(H,27,28,32)
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Article
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8.80n/an/an/an/an/an/an/an/a



Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CA9 catalytic domain using 4-nitrophenylacetate substrate in presence of murine serum albumin by colorimetry


Bioorg Med Chem Lett 19: 4851-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.022
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50298204
PNG
(6-(4-(4-iodophenyl)butanamido)-2-(4-oxo-4-(5-sulfa...)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)CCC(=O)NC(CCCCNC(=O)CCCc2ccc(I)cc2)C(O)=O)s1
Show InChI InChI=1S/C22H29IN6O7S2/c23-15-9-7-14(8-10-15)4-3-6-17(30)25-13-2-1-5-16(20(33)34)26-18(31)11-12-19(32)27-21-28-29-22(37-21)38(24,35)36/h7-10,16H,1-6,11-13H2,(H,25,30)(H,26,31)(H,33,34)(H2,24,35,36)(H,27,28,32)
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Article
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18n/an/an/an/an/an/an/an/a



Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CA9 catalytic domain using 4-nitrophenylacetate substrate by colorimetry


Bioorg Med Chem Lett 19: 4851-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.022
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50298204
PNG
(6-(4-(4-iodophenyl)butanamido)-2-(4-oxo-4-(5-sulfa...)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)CCC(=O)NC(CCCCNC(=O)CCCc2ccc(I)cc2)C(O)=O)s1
Show InChI InChI=1S/C22H29IN6O7S2/c23-15-9-7-14(8-10-15)4-3-6-17(30)25-13-2-1-5-16(20(33)34)26-18(31)11-12-19(32)27-21-28-29-22(37-21)38(24,35)36/h7-10,16H,1-6,11-13H2,(H,25,30)(H,26,31)(H,33,34)(H2,24,35,36)(H,27,28,32)
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PC sid
UniChem
Article
PubMed
n/an/an/a 3.20n/an/an/an/an/a



Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human CA9 catalytic domain by isothermal titration calorimetry


Bioorg Med Chem Lett 19: 4851-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.022
More data for this
Ligand-Target Pair