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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 5B, mitochondrial' and Ligand = 'BDBM50503795'   
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 5B, mitochondrial


(Homo sapiens (Human))		BDBM50503795
PNG
(CHEMBL4463683)
Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
Show InChI InChI=1S/C20H21ClN4O4S/c1-12-8-16(18(21)13(2)19(12)30(22,28)29)25-11-15(9-17(25)26)20(27)24-23-10-14-6-4-3-5-7-14/h3-8,10,15H,9,11H2,1-2H3,(H,24,27)(H2,22,28,29)/b23-10+
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 20n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) by DSF-based fluorescenc...

Bioorg Med Chem 27: 322-337 (2019)


Article DOI: 10.1016/j.bmc.2018.12.011
BindingDB Entry DOI: 10.7270/Q25M68ZH
More data for this
Ligand-Target Pair
Carbonic anhydrase 5B, mitochondrial


(Homo sapiens (Human))		BDBM50503795
PNG
(CHEMBL4463683)
Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
Show InChI InChI=1S/C20H21ClN4O4S/c1-12-8-16(18(21)13(2)19(12)30(22,28)29)25-11-15(9-17(25)26)20(27)24-23-10-14-6-4-3-5-7-14/h3-8,10,15H,9,11H2,1-2H3,(H,24,27)(H2,22,28,29)/b23-10+
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 0.0120n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) assessed as intrinsic di...

Bioorg Med Chem 27: 322-337 (2019)


Article DOI: 10.1016/j.bmc.2018.12.011
BindingDB Entry DOI: 10.7270/Q25M68ZH
More data for this
Ligand-Target Pair