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BDBM50299573 (2R,3R,4S,5R,6S)-2-(acetoxymethyl)-6-sulfamoyltetrahydro-2H-pyran-3,4,5-triyl triacetate::CHEMBL568705

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(N)(=O)=O

InChI Key: InChIKey=KEPSAHFFASUILI-RGDJUOJXSA-N

Data: 12 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 12 hits for monomerid = 50299573   
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 9


(Homo sapiens (Human))
BDBM50299573
PNG
((2R,3R,4S,5R,6S)-2-(acetoxymethyl)-6-sulfamoyltetr...)
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(N)(=O)=O |r|
Show InChI InChI=1S/C14H21NO11S/c1-6(16)22-5-10-11(23-7(2)17)12(24-8(3)18)13(25-9(4)19)14(26-10)27(15,20)21/h10-14H,5H2,1-4H3,(H2,15,20,21)/t10-,11-,12+,13-,14+/m1/s1
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3.91E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 catalytic domain by CO2 hydration assay


J Med Chem 54: 1481-9 (2011)


Article DOI: 10.1021/jm101525j
BindingDB Entry DOI: 10.7270/Q25T3KSX
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50299573
PNG
((2R,3R,4S,5R,6S)-2-(acetoxymethyl)-6-sulfamoyltetr...)
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(N)(=O)=O |r|
Show InChI InChI=1S/C14H21NO11S/c1-6(16)22-5-10-11(23-7(2)17)12(24-8(3)18)13(25-9(4)19)14(26-10)27(15,20)21/h10-14H,5H2,1-4H3,(H2,15,20,21)/t10-,11-,12+,13-,14+/m1/s1
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3.91E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human cloned CA9 catalytic domain by stopped flow CO2 hydration assay


J Med Chem 52: 6421-32 (2009)


Article DOI: 10.1021/jm900914e
BindingDB Entry DOI: 10.7270/Q2N29XV0
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50299573
PNG
((2R,3R,4S,5R,6S)-2-(acetoxymethyl)-6-sulfamoyltetr...)
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(N)(=O)=O |r|
Show InChI InChI=1S/C14H21NO11S/c1-6(16)22-5-10-11(23-7(2)17)12(24-8(3)18)13(25-9(4)19)14(26-10)27(15,20)21/h10-14H,5H2,1-4H3,(H2,15,20,21)/t10-,11-,12+,13-,14+/m1/s1
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3.91E+3n/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 2


(Homo sapiens (Human))
BDBM50299573
PNG
((2R,3R,4S,5R,6S)-2-(acetoxymethyl)-6-sulfamoyltetr...)
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(N)(=O)=O |r|
Show InChI InChI=1S/C14H21NO11S/c1-6(16)22-5-10-11(23-7(2)17)12(24-8(3)18)13(25-9(4)19)14(26-10)27(15,20)21/h10-14H,5H2,1-4H3,(H2,15,20,21)/t10-,11-,12+,13-,14+/m1/s1
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4.50E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by CO2 hydration assay


J Med Chem 54: 1481-9 (2011)


Article DOI: 10.1021/jm101525j
BindingDB Entry DOI: 10.7270/Q25T3KSX
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50299573
PNG
((2R,3R,4S,5R,6S)-2-(acetoxymethyl)-6-sulfamoyltetr...)
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(N)(=O)=O |r|
Show InChI InChI=1S/C14H21NO11S/c1-6(16)22-5-10-11(23-7(2)17)12(24-8(3)18)13(25-9(4)19)14(26-10)27(15,20)21/h10-14H,5H2,1-4H3,(H2,15,20,21)/t10-,11-,12+,13-,14+/m1/s1
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4.50E+3n/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
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50299573
PNG
((2R,3R,4S,5R,6S)-2-(acetoxymethyl)-6-sulfamoyltetr...)
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(N)(=O)=O |r|
Show InChI InChI=1S/C14H21NO11S/c1-6(16)22-5-10-11(23-7(2)17)12(24-8(3)18)13(25-9(4)19)14(26-10)27(15,20)21/h10-14H,5H2,1-4H3,(H2,15,20,21)/t10-,11-,12+,13-,14+/m1/s1
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4.50E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 52: 6421-32 (2009)


Article DOI: 10.1021/jm900914e
BindingDB Entry DOI: 10.7270/Q2N29XV0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50299573
PNG
((2R,3R,4S,5R,6S)-2-(acetoxymethyl)-6-sulfamoyltetr...)
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(N)(=O)=O |r|
Show InChI InChI=1S/C14H21NO11S/c1-6(16)22-5-10-11(23-7(2)17)12(24-8(3)18)13(25-9(4)19)14(26-10)27(15,20)21/h10-14H,5H2,1-4H3,(H2,15,20,21)/t10-,11-,12+,13-,14+/m1/s1
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4.53E+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
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50299573
PNG
((2R,3R,4S,5R,6S)-2-(acetoxymethyl)-6-sulfamoyltetr...)
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(N)(=O)=O |r|
Show InChI InChI=1S/C14H21NO11S/c1-6(16)22-5-10-11(23-7(2)17)12(24-8(3)18)13(25-9(4)19)14(26-10)27(15,20)21/h10-14H,5H2,1-4H3,(H2,15,20,21)/t10-,11-,12+,13-,14+/m1/s1
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4.53E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human cloned CA1 by stopped flow CO2 hydration assay


J Med Chem 52: 6421-32 (2009)


Article DOI: 10.1021/jm900914e
BindingDB Entry DOI: 10.7270/Q2N29XV0
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50299573
PNG
((2R,3R,4S,5R,6S)-2-(acetoxymethyl)-6-sulfamoyltetr...)
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(N)(=O)=O |r|
Show InChI InChI=1S/C14H21NO11S/c1-6(16)22-5-10-11(23-7(2)17)12(24-8(3)18)13(25-9(4)19)14(26-10)27(15,20)21/h10-14H,5H2,1-4H3,(H2,15,20,21)/t10-,11-,12+,13-,14+/m1/s1
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4.53E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 by CO2 hydration assay


J Med Chem 54: 1481-9 (2011)


Article DOI: 10.1021/jm101525j
BindingDB Entry DOI: 10.7270/Q25T3KSX
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50299573
PNG
((2R,3R,4S,5R,6S)-2-(acetoxymethyl)-6-sulfamoyltetr...)
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(N)(=O)=O |r|
Show InChI InChI=1S/C14H21NO11S/c1-6(16)22-5-10-11(23-7(2)17)12(24-8(3)18)13(25-9(4)19)14(26-10)27(15,20)21/h10-14H,5H2,1-4H3,(H2,15,20,21)/t10-,11-,12+,13-,14+/m1/s1
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4.66E+3n/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 12


(Homo sapiens (Human))
BDBM50299573
PNG
((2R,3R,4S,5R,6S)-2-(acetoxymethyl)-6-sulfamoyltetr...)
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(N)(=O)=O |r|
Show InChI InChI=1S/C14H21NO11S/c1-6(16)22-5-10-11(23-7(2)17)12(24-8(3)18)13(25-9(4)19)14(26-10)27(15,20)21/h10-14H,5H2,1-4H3,(H2,15,20,21)/t10-,11-,12+,13-,14+/m1/s1
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4.66E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human cloned CA12 catalytic domain by stopped flow CO2 hydration assay


J Med Chem 52: 6421-32 (2009)


Article DOI: 10.1021/jm900914e
BindingDB Entry DOI: 10.7270/Q2N29XV0
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50299573
PNG
((2R,3R,4S,5R,6S)-2-(acetoxymethyl)-6-sulfamoyltetr...)
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(N)(=O)=O |r|
Show InChI InChI=1S/C14H21NO11S/c1-6(16)22-5-10-11(23-7(2)17)12(24-8(3)18)13(25-9(4)19)14(26-10)27(15,20)21/h10-14H,5H2,1-4H3,(H2,15,20,21)/t10-,11-,12+,13-,14+/m1/s1
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4.66E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 catalytic domain by CO2 hydration assay


J Med Chem 54: 1481-9 (2011)


Article DOI: 10.1021/jm101525j
BindingDB Entry DOI: 10.7270/Q25T3KSX
More data for this
Ligand-Target Pair