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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 2' and Ligand = 'BDBM50163861'   
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 2


(Homo sapiens (Human))
BDBM50163861
PNG
(CHEMBL3799945 | carbonic anhydrase (CA) inhibitors...)
Show SMILES COc1ccc(CNc2c(F)c(F)c(F)c(F)c2S(N)(=O)=O)cc1
Show InChI InChI=1S/C14H12F4N2O3S/c1-23-8-4-2-7(3-5-8)6-20-13-11(17)9(15)10(16)12(18)14(13)24(19,21)22/h2-5,20H,6H2,1H3,(H2,19,21,22)
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n/an/an/an/an/an/a 3.90E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA2 expressed in Escherichia coli assessed as association rate constant after 30 secs by surface plasmon resona...


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50163861
PNG
(CHEMBL3799945 | carbonic anhydrase (CA) inhibitors...)
Show SMILES COc1ccc(CNc2c(F)c(F)c(F)c(F)c2S(N)(=O)=O)cc1
Show InChI InChI=1S/C14H12F4N2O3S/c1-23-8-4-2-7(3-5-8)6-20-13-11(17)9(15)10(16)12(18)14(13)24(19,21)22/h2-5,20H,6H2,1H3,(H2,19,21,22)
PDB
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n/an/an/a 77n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluorescence-based thermal shift assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50163861
PNG
(CHEMBL3799945 | carbonic anhydrase (CA) inhibitors...)
Show SMILES COc1ccc(CNc2c(F)c(F)c(F)c(F)c2S(N)(=O)=O)cc1
Show InChI InChI=1S/C14H12F4N2O3S/c1-23-8-4-2-7(3-5-8)6-20-13-11(17)9(15)10(16)12(18)14(13)24(19,21)22/h2-5,20H,6H2,1H3,(H2,19,21,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/a 66n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA2 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50163861
PNG
(CHEMBL3799945 | carbonic anhydrase (CA) inhibitors...)
Show SMILES COc1ccc(CNc2c(F)c(F)c(F)c(F)c2S(N)(=O)=O)cc1
Show InChI InChI=1S/C14H12F4N2O3S/c1-23-8-4-2-7(3-5-8)6-20-13-11(17)9(15)10(16)12(18)14(13)24(19,21)22/h2-5,20H,6H2,1H3,(H2,19,21,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/an/a 0.0260n/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA2 expressed in Escherichia coli assessed as dissociation rate constant after 30 secs by surface plasmon reson...


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair