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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 = 'BDBM50078670'   
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))
BDBM50078670
PNG
(CHEMBL3415381)
Show SMILES CCN[C@H]1C[C@H](CO[N+]([O-])=O)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1/C10H15N3O7S3/c1-2-12-8-3-6(5-20-13(14)15)22(16,17)10-7(8)4-9(21-10)23(11,18)19/h4,6,8,12H,2-3,5H2,1H3,(H2,11,18,19)/t6-,8+/s2
PDB
MMDB

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UniProtKB/SwissProt

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DrugBank
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 156n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 assessed as reduction in enzyme activity incubated for 30 mins by fluorescence polarization assay


J Med Chem 58: 2821-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00043
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50078670
PNG
(CHEMBL3415381)
Show SMILES CCN[C@H]1C[C@H](CO[N+]([O-])=O)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1/C10H15N3O7S3/c1-2-12-8-3-6(5-20-13(14)15)22(16,17)10-7(8)4-9(21-10)23(11,18)19/h4,6,8,12H,2-3,5H2,1H3,(H2,11,18,19)/t6-,8+/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 0.800n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2 incubated for 1 hr using labeled BODIPY558/568-acetazolamide as tracer by fluorescence polarization ti...


J Med Chem 58: 2821-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00043
More data for this
Ligand-Target Pair