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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 13 (CA XIII)' and Ligand = 'BDBM50163860'   
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 13 (CA XIII)


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PubMed
n/an/an/an/an/an/a 9.20E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA13 assessed as association rate constant after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PubMed
n/an/an/a 4n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA13 by fluorescence-based thermal shift assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PubMed
n/an/an/a 11n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA13 after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PubMed
n/an/an/an/an/a 0.0110n/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA13 assessed as dissociation rate constant after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair