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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 1' and Ligand = 'BDBM50155543'   
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))
BDBM50155543
PNG
(5-{4-[3-(2-Fluoro-phenyl)-thioureido]-benzenesulfo...)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3F)cc2)s1
Show InChI InChI=1S/C15H13FN6O4S4/c16-11-3-1-2-4-12(11)19-13(27)18-9-5-7-10(8-6-9)30(25,26)22-14-20-21-15(28-14)29(17,23)24/h1-8H,(H,20,22)(H2,17,23,24)(H2,18,19,27)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.700n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned carbonic anhydrase I


Bioorg Med Chem Lett 14: 5775-80 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.062
More data for this
Ligand-Target Pair