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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 = 'BDBM11398'   
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))
BDBM11398
PNG
(2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-di...)
Show SMILES COCCN(C)CC1=Cc2cc(sc2S(=O)(=O)N1C)S(N)(=O)=O |t:7|
Show InChI InChI=1S/C12H19N3O5S3/c1-14(4-5-20-3)8-10-6-9-7-11(22(13,16)17)21-12(9)23(18,19)15(10)2/h6-7H,4-5,8H2,1-3H3,(H2,13,16,17)
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MMDB

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PC cid
PC sid
UniChem

Patents

Article
PubMed
0.150 -58.3n/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
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11398
PNG
(2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-di...)
Show SMILES COCCN(C)CC1=Cc2cc(sc2S(=O)(=O)N1C)S(N)(=O)=O |t:7|
Show InChI InChI=1S/C12H19N3O5S3/c1-14(4-5-20-3)8-10-6-9-7-11(22(13,16)17)21-12(9)23(18,19)15(10)2/h6-7H,4-5,8H2,1-3H3,(H2,13,16,17)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 1.17n/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
More data for this
Ligand-Target Pair
3D
3D Structure (docked)