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BDBM50339448 1,2,2',3,3',4',6-Hepta-O-acetyl-6'-sulfamoyl-beta-maltose::CHEMBL1688311

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

InChI Key: InChIKey=ZNSYRLPWDFUNDX-PCIRLDFKSA-N

Data: 4 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 4 hits for monomerid = 50339448   
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 12


(Homo sapiens (Human))
BDBM50339448
PNG
(1,2,2',3,3',4',6-Hepta-O-acetyl-6'-sulfamoyl-beta-...)
Show SMILES CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O |r|
Show InChI InChI=1S/C26H37NO20S/c1-10(28)37-8-17-20(22(41-13(4)31)23(42-14(5)32)25(45-17)44-16(7)34)47-26-24(43-15(6)33)21(40-12(3)30)19(39-11(2)29)18(46-26)9-38-48(27,35)36/h17-26H,8-9H2,1-7H3,(H2,27,35,36)/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
145n/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 9


(Homo sapiens (Human))
BDBM50339448
PNG
(1,2,2',3,3',4',6-Hepta-O-acetyl-6'-sulfamoyl-beta-...)
Show SMILES CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O |r|
Show InChI InChI=1S/C26H37NO20S/c1-10(28)37-8-17-20(22(41-13(4)31)23(42-14(5)32)25(45-17)44-16(7)34)47-26-24(43-15(6)33)21(40-12(3)30)19(39-11(2)29)18(46-26)9-38-48(27,35)36/h17-26H,8-9H2,1-7H3,(H2,27,35,36)/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1
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631n/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 2


(Homo sapiens (Human))
BDBM50339448
PNG
(1,2,2',3,3',4',6-Hepta-O-acetyl-6'-sulfamoyl-beta-...)
Show SMILES CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O |r|
Show InChI InChI=1S/C26H37NO20S/c1-10(28)37-8-17-20(22(41-13(4)31)23(42-14(5)32)25(45-17)44-16(7)34)47-26-24(43-15(6)33)21(40-12(3)30)19(39-11(2)29)18(46-26)9-38-48(27,35)36/h17-26H,8-9H2,1-7H3,(H2,27,35,36)/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1
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PubMed
754n/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))
BDBM50339448
PNG
(1,2,2',3,3',4',6-Hepta-O-acetyl-6'-sulfamoyl-beta-...)
Show SMILES CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O |r|
Show InChI InChI=1S/C26H37NO20S/c1-10(28)37-8-17-20(22(41-13(4)31)23(42-14(5)32)25(45-17)44-16(7)34)47-26-24(43-15(6)33)21(40-12(3)30)19(39-11(2)29)18(46-26)9-38-48(27,35)36/h17-26H,8-9H2,1-7H3,(H2,27,35,36)/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.26E+4n/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