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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 3' and Ligand = 'BDBM50454314'   
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 3


(Homo sapiens (Human))
BDBM50454314
PNG
(CHEMBL4215863)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C(=O)CN1CCc2ccccc12
Show InChI InChI=1S/C16H15ClN2O3S/c17-13-6-5-12(9-16(13)23(18,21)22)15(20)10-19-8-7-11-3-1-2-4-14(11)19/h1-6,9H,7-8,10H2,(H2,18,21,22)
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 750n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) assess...


Bioorg Med Chem 26: 675-687 (2018)


Article DOI: 10.1016/j.bmc.2017.12.035
BindingDB Entry DOI: 10.7270/Q2H997S0
More data for this
Ligand-Target Pair
Carbonic anhydrase 3


(Homo sapiens (Human))
BDBM50454314
PNG
(CHEMBL4215863)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C(=O)CN1CCc2ccccc12
Show InChI InChI=1S/C16H15ClN2O3S/c17-13-6-5-12(9-16(13)23(18,21)22)15(20)10-19-8-7-11-3-1-2-4-14(11)19/h1-6,9H,7-8,10H2,(H2,18,21,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 2.00E+5n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) in pre...


Bioorg Med Chem 26: 675-687 (2018)


Article DOI: 10.1016/j.bmc.2017.12.035
BindingDB Entry DOI: 10.7270/Q2H997S0
More data for this
Ligand-Target Pair