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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 = 'BDBM11393'   
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))
BDBM11393
PNG
(2-[2-[Bis(2-methoxyethyl)amino]ethyl]-2H-thieno[3,...)
Show SMILES COCCN(CCOC)CCN1C=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O |c:12|
Show InChI InChI=1S/C14H23N3O6S3/c1-22-9-7-16(8-10-23-2)5-6-17-4-3-12-11-13(25(15,18)19)24-14(12)26(17,20)21/h3-4,11H,5-10H2,1-2H3,(H2,15,18,19)
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
0.340 -56.2n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1124/jpet.108.143271
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11393
PNG
(2-[2-[Bis(2-methoxyethyl)amino]ethyl]-2H-thieno[3,...)
Show SMILES COCCN(CCOC)CCN1C=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O |c:12|
Show InChI InChI=1S/C14H23N3O6S3/c1-22-9-7-16(8-10-23-2)5-6-17-4-3-12-11-13(25(15,18)19)24-14(12)26(17,20)21/h3-4,11H,5-10H2,1-2H3,(H2,15,18,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.910n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1124/jpet.108.143271
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)