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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 1' and Ligand = 'BDBM50228328'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50228328
PNG
(([2-(Carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylc...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(O)=O)CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C26H36N6O10S2/c27-43(39,40)21-5-1-19(2-6-21)9-11-29-23(33)15-31(17-25(35)36)13-14-32(18-26(37)38)16-24(34)30-12-10-20-3-7-22(8-4-20)44(28,41)42/h1-8H,9-18H2,(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H2,27,39,40)(H2,28,41,42)
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9.40n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
BindingDB Entry DOI: 10.7270/Q2JH3N16
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50228328
PNG
(([2-(Carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylc...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(O)=O)CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C26H36N6O10S2/c27-43(39,40)21-5-1-19(2-6-21)9-11-29-23(33)15-31(17-25(35)36)13-14-32(18-26(37)38)16-24(34)30-12-10-20-3-7-22(8-4-20)44(28,41)42/h1-8H,9-18H2,(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H2,27,39,40)(H2,28,41,42)
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39n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against Human carbonic anhydrase I


J Med Chem 45: 1466-76 (2002)


BindingDB Entry DOI: 10.7270/Q2N29XN9
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50228328
PNG
(([2-(Carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylc...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(O)=O)CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C26H36N6O10S2/c27-43(39,40)21-5-1-19(2-6-21)9-11-29-23(33)15-31(17-25(35)36)13-14-32(18-26(37)38)16-24(34)30-12-10-20-3-7-22(8-4-20)44(28,41)42/h1-8H,9-18H2,(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H2,27,39,40)(H2,28,41,42)
PDB
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NCI pathway
Reactome pathway
KEGG

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antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
PubMed
400n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against Human carbonic anhydrase I


J Med Chem 45: 1466-76 (2002)


BindingDB Entry DOI: 10.7270/Q2N29XN9
More data for this
Ligand-Target Pair