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BDBM12921 4-({[4-(Aminosulfonyl)benzoyl]oxy}methyl-1-(beta-D-glucopyranosyl)-1H-1,2,3-triazole::CHEMBL425274::Glycoconjugate Benzene Sulfonamide 3aa::{1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-1,2,3-triazol-4-yl}methyl 4-sulfamoylbenzoate

SMILES: NS(=O)(=O)c1ccc(cc1)C(=O)OCc1cn(nn1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Key: InChIKey=KMZODUVSKUKAQG-UXXRCYHCSA-N

Data: 9 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 12921   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM12921
PNG
(4-({[4-(Aminosulfonyl)benzoyl]oxy}methyl-1-(beta-D...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)OCc1cn(nn1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C16H20N4O9S/c17-30(26,27)10-3-1-8(2-4-10)16(25)28-7-9-5-20(19-18-9)15-14(24)13(23)12(22)11(6-21)29-15/h1-5,11-15,21-24H,6-7H2,(H2,17,26,27)/t11-,12-,13+,14-,15-/m1/s1
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7n/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
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM12921
PNG
(4-({[4-(Aminosulfonyl)benzoyl]oxy}methyl-1-(beta-D...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)OCc1cn(nn1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C16H20N4O9S/c17-30(26,27)10-3-1-8(2-4-10)16(25)28-7-9-5-20(19-18-9)15-14(24)13(23)12(22)11(6-21)29-15/h1-5,11-15,21-24H,6-7H2,(H2,17,26,27)/t11-,12-,13+,14-,15-/m1/s1
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7n/an/an/an/an/an/an/an/a



Griffith University



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


J Med Chem 49: 6539-48 (2006)


Article DOI: 10.1021/jm060967z
BindingDB Entry DOI: 10.7270/Q2X928HW
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM12921
PNG
(4-({[4-(Aminosulfonyl)benzoyl]oxy}methyl-1-(beta-D...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)OCc1cn(nn1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C16H20N4O9S/c17-30(26,27)10-3-1-8(2-4-10)16(25)28-7-9-5-20(19-18-9)15-14(24)13(23)12(22)11(6-21)29-15/h1-5,11-15,21-24H,6-7H2,(H2,17,26,27)/t11-,12-,13+,14-,15-/m1/s1
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7.10n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by CO2 hydration assay


Bioorg Med Chem Lett 17: 987-92 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.046
BindingDB Entry DOI: 10.7270/Q2JD4XMG
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM12921
PNG
(4-({[4-(Aminosulfonyl)benzoyl]oxy}methyl-1-(beta-D...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)OCc1cn(nn1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C16H20N4O9S/c17-30(26,27)10-3-1-8(2-4-10)16(25)28-7-9-5-20(19-18-9)15-14(24)13(23)12(22)11(6-21)29-15/h1-5,11-15,21-24H,6-7H2,(H2,17,26,27)/t11-,12-,13+,14-,15-/m1/s1
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7.10n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 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
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM12921
PNG
(4-({[4-(Aminosulfonyl)benzoyl]oxy}methyl-1-(beta-D...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)OCc1cn(nn1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C16H20N4O9S/c17-30(26,27)10-3-1-8(2-4-10)16(25)28-7-9-5-20(19-18-9)15-14(24)13(23)12(22)11(6-21)29-15/h1-5,11-15,21-24H,6-7H2,(H2,17,26,27)/t11-,12-,13+,14-,15-/m1/s1
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58n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA14 by CO2 hydration assay


Bioorg Med Chem Lett 17: 987-92 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.046
BindingDB Entry DOI: 10.7270/Q2JD4XMG
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM12921
PNG
(4-({[4-(Aminosulfonyl)benzoyl]oxy}methyl-1-(beta-D...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)OCc1cn(nn1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C16H20N4O9S/c17-30(26,27)10-3-1-8(2-4-10)16(25)28-7-9-5-20(19-18-9)15-14(24)13(23)12(22)11(6-21)29-15/h1-5,11-15,21-24H,6-7H2,(H2,17,26,27)/t11-,12-,13+,14-,15-/m1/s1
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183n/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
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM12921
PNG
(4-({[4-(Aminosulfonyl)benzoyl]oxy}methyl-1-(beta-D...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)OCc1cn(nn1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C16H20N4O9S/c17-30(26,27)10-3-1-8(2-4-10)16(25)28-7-9-5-20(19-18-9)15-14(24)13(23)12(22)11(6-21)29-15/h1-5,11-15,21-24H,6-7H2,(H2,17,26,27)/t11-,12-,13+,14-,15-/m1/s1
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183n/an/an/an/an/an/an/an/a



Griffith University



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


J Med Chem 49: 6539-48 (2006)


Article DOI: 10.1021/jm060967z
BindingDB Entry DOI: 10.7270/Q2X928HW
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM12921
PNG
(4-({[4-(Aminosulfonyl)benzoyl]oxy}methyl-1-(beta-D...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)OCc1cn(nn1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C16H20N4O9S/c17-30(26,27)10-3-1-8(2-4-10)16(25)28-7-9-5-20(19-18-9)15-14(24)13(23)12(22)11(6-21)29-15/h1-5,11-15,21-24H,6-7H2,(H2,17,26,27)/t11-,12-,13+,14-,15-/m1/s1
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4.40E+3 -7.30n/an/an/an/an/a7.525



Griffith University



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


J Med Chem 49: 6539-48 (2006)


Article DOI: 10.1021/jm060967z
BindingDB Entry DOI: 10.7270/Q2X928HW
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM12921
PNG
(4-({[4-(Aminosulfonyl)benzoyl]oxy}methyl-1-(beta-D...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)OCc1cn(nn1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C16H20N4O9S/c17-30(26,27)10-3-1-8(2-4-10)16(25)28-7-9-5-20(19-18-9)15-14(24)13(23)12(22)11(6-21)29-15/h1-5,11-15,21-24H,6-7H2,(H2,17,26,27)/t11-,12-,13+,14-,15-/m1/s1
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4.40E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 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