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BDBM50339452 1,2,3,4-Tetra-O-propionyl-6-sulfamoyl-beta-D-glucopyranose::CHEMBL1688307

SMILES: CCC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H]1OC(=O)CC

InChI Key: InChIKey=DRXYRGZBQBAOCU-XJWTZCLFSA-N

Data: 5 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 5 hits for monomerid = 50339452   
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))
BDBM50339452
PNG
(1,2,3,4-Tetra-O-propionyl-6-sulfamoyl-beta-D-gluco...)
Show SMILES CCC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H]1OC(=O)CC |r|
Show InChI InChI=1S/C18H29NO12S/c1-5-11(20)28-15-10(9-26-32(19,24)25)27-18(31-14(23)8-4)17(30-13(22)7-3)16(15)29-12(21)6-2/h10,15-18H,5-9H2,1-4H3,(H2,19,24,25)/t10-,15-,16+,17-,18+/m1/s1
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11n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1419-26 (2013)


Article DOI: 10.1016/j.bmc.2012.10.043
BindingDB Entry DOI: 10.7270/Q2FT8ND6
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50339452
PNG
(1,2,3,4-Tetra-O-propionyl-6-sulfamoyl-beta-D-gluco...)
Show SMILES CCC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H]1OC(=O)CC |r|
Show InChI InChI=1S/C18H29NO12S/c1-5-11(20)28-15-10(9-26-32(19,24)25)27-18(31-14(23)8-4)17(30-13(22)7-3)16(15)29-12(21)6-2/h10,15-18H,5-9H2,1-4H3,(H2,19,24,25)/t10-,15-,16+,17-,18+/m1/s1
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77n/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 12


(Homo sapiens (Human))
BDBM50339452
PNG
(1,2,3,4-Tetra-O-propionyl-6-sulfamoyl-beta-D-gluco...)
Show SMILES CCC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H]1OC(=O)CC |r|
Show InChI InChI=1S/C18H29NO12S/c1-5-11(20)28-15-10(9-26-32(19,24)25)27-18(31-14(23)8-4)17(30-13(22)7-3)16(15)29-12(21)6-2/h10,15-18H,5-9H2,1-4H3,(H2,19,24,25)/t10-,15-,16+,17-,18+/m1/s1
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96n/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
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50339452
PNG
(1,2,3,4-Tetra-O-propionyl-6-sulfamoyl-beta-D-gluco...)
Show SMILES CCC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H]1OC(=O)CC |r|
Show InChI InChI=1S/C18H29NO12S/c1-5-11(20)28-15-10(9-26-32(19,24)25)27-18(31-14(23)8-4)17(30-13(22)7-3)16(15)29-12(21)6-2/h10,15-18H,5-9H2,1-4H3,(H2,19,24,25)/t10-,15-,16+,17-,18+/m1/s1
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105n/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
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50339452
PNG
(1,2,3,4-Tetra-O-propionyl-6-sulfamoyl-beta-D-gluco...)
Show SMILES CCC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H]1OC(=O)CC |r|
Show InChI InChI=1S/C18H29NO12S/c1-5-11(20)28-15-10(9-26-32(19,24)25)27-18(31-14(23)8-4)17(30-13(22)7-3)16(15)29-12(21)6-2/h10,15-18H,5-9H2,1-4H3,(H2,19,24,25)/t10-,15-,16+,17-,18+/m1/s1
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3.36E+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