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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 = 'BDBM50387126'   
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))
BDBM50387126
PNG
(CHEMBL2047806)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cc3ccccc3)cc2)cc1
Show InChI InChI=1S/C20H19N3O4S/c21-28(25,26)27-19-12-10-18(11-13-19)23-20(24)22-17-8-6-16(7-9-17)14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,21,25,26)(H2,22,23,24)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.821n/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
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387126
PNG
(CHEMBL2047806)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cc3ccccc3)cc2)cc1
Show InChI InChI=1S/C20H19N3O4S/c21-28(25,26)27-19-12-10-18(11-13-19)23-20(24)22-17-8-6-16(7-9-17)14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,21,25,26)(H2,22,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
6.50E+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
More data for this
Ligand-Target Pair