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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 2' and Ligand = 'BDBM50022089'   
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))
BDBM50022089
PNG
(CHEMBL3298343)
Show SMILES Nc1c(C#N)c(cn1-c1ccc(cc1)S(N)(=O)=O)-c1ccc(Br)cc1
Show InChI InChI=1S/C17H13BrN4O2S/c18-12-3-1-11(2-4-12)16-10-22(17(20)15(16)9-19)13-5-7-14(8-6-13)25(21,23)24/h1-8,10H,20H2,(H2,21,23,24)
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Article
PubMed
4.60n/an/an/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay


Eur J Med Chem 87: 186-96 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.059
BindingDB Entry DOI: 10.7270/Q2PG1T90
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50022089
PNG
(CHEMBL3298343)
Show SMILES Nc1c(C#N)c(cn1-c1ccc(cc1)S(N)(=O)=O)-c1ccc(Br)cc1
Show InChI InChI=1S/C17H13BrN4O2S/c18-12-3-1-11(2-4-12)16-10-22(17(20)15(16)9-19)13-5-7-14(8-6-13)25(21,23)24/h1-8,10H,20H2,(H2,21,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
4.60n/an/an/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 22: 3684-95 (2014)


Article DOI: 10.1016/j.bmc.2014.05.009
BindingDB Entry DOI: 10.7270/Q2N87CBZ
More data for this
Ligand-Target Pair