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BDBM50339451 1,2,3,4-Tetra-O-butyryl-6-sulfamoyl-beta-D-glucopyranose::CHEMBL1688308

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

InChI Key: InChIKey=GBYHMYCPXLFBCT-ZNJPAIRDSA-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 = 50339451   
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))
BDBM50339451
PNG
(1,2,3,4-Tetra-O-butyryl-6-sulfamoyl-beta-D-glucopy...)
Show SMILES CCCC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC |r|
Show InChI InChI=1S/C22H37NO12S/c1-5-9-15(24)32-19-14(13-30-36(23,28)29)31-22(35-18(27)12-8-4)21(34-17(26)11-7-3)20(19)33-16(25)10-6-2/h14,19-22H,5-13H2,1-4H3,(H2,23,28,29)/t14-,19-,20+,21-,22+/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))
BDBM50339451
PNG
(1,2,3,4-Tetra-O-butyryl-6-sulfamoyl-beta-D-glucopy...)
Show SMILES CCCC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC |r|
Show InChI InChI=1S/C22H37NO12S/c1-5-9-15(24)32-19-14(13-30-36(23,28)29)31-22(35-18(27)12-8-4)21(34-17(26)11-7-3)20(19)33-16(25)10-6-2/h14,19-22H,5-13H2,1-4H3,(H2,23,28,29)/t14-,19-,20+,21-,22+/m1/s1
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86n/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))
BDBM50339451
PNG
(1,2,3,4-Tetra-O-butyryl-6-sulfamoyl-beta-D-glucopy...)
Show SMILES CCCC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC |r|
Show InChI InChI=1S/C22H37NO12S/c1-5-9-15(24)32-19-14(13-30-36(23,28)29)31-22(35-18(27)12-8-4)21(34-17(26)11-7-3)20(19)33-16(25)10-6-2/h14,19-22H,5-13H2,1-4H3,(H2,23,28,29)/t14-,19-,20+,21-,22+/m1/s1
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87n/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))
BDBM50339451
PNG
(1,2,3,4-Tetra-O-butyryl-6-sulfamoyl-beta-D-glucopy...)
Show SMILES CCCC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC |r|
Show InChI InChI=1S/C22H37NO12S/c1-5-9-15(24)32-19-14(13-30-36(23,28)29)31-22(35-18(27)12-8-4)21(34-17(26)11-7-3)20(19)33-16(25)10-6-2/h14,19-22H,5-13H2,1-4H3,(H2,23,28,29)/t14-,19-,20+,21-,22+/m1/s1
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114n/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))
BDBM50339451
PNG
(1,2,3,4-Tetra-O-butyryl-6-sulfamoyl-beta-D-glucopy...)
Show SMILES CCCC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC |r|
Show InChI InChI=1S/C22H37NO12S/c1-5-9-15(24)32-19-14(13-30-36(23,28)29)31-22(35-18(27)12-8-4)21(34-17(26)11-7-3)20(19)33-16(25)10-6-2/h14,19-22H,5-13H2,1-4H3,(H2,23,28,29)/t14-,19-,20+,21-,22+/m1/s1
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5.64E+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