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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 1' and Ligand = 'BDBM50387157'   
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))
BDBM50387157
PNG
(4-ureidophenyl sulfamate ring derivative 3az | CHE...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc3OCCOc3c2)cc1
Show InChI InChI=1S/C15H15N3O6S/c16-25(20,21)24-12-4-1-10(2-5-12)17-15(19)18-11-3-6-13-14(9-11)23-8-7-22-13/h1-6,9H,7-8H2,(H2,16,20,21)(H2,17,18,19)
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MMDB

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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.10n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem 21: 1404-9 (2013)


Article DOI: 10.1016/j.bmc.2012.11.004
BindingDB Entry DOI: 10.7270/Q2XW4M4Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387157
PNG
(4-ureidophenyl sulfamate ring derivative 3az | CHE...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc3OCCOc3c2)cc1
Show InChI InChI=1S/C15H15N3O6S/c16-25(20,21)24-12-4-1-10(2-5-12)17-15(19)18-11-3-6-13-14(9-11)23-8-7-22-13/h1-6,9H,7-8H2,(H2,16,20,21)(H2,17,18,19)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.80E+3n/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 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay


Bioorg Med Chem Lett 22: 4681-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.083
BindingDB Entry DOI: 10.7270/Q20866C2
More data for this
Ligand-Target Pair