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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 = 'BDBM11391'   
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))
BDBM11391
PNG
(2-(3-Methoxyphenyl)-3-[(4-morpholinyl)methyl]-2H-t...)
Show SMILES COc1cccc(c1)N1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O |c:18|
Show InChI InChI=1S/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)
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PC cid
PC sid
PDB
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PDB
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 (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11391
PNG
(2-(3-Methoxyphenyl)-3-[(4-morpholinyl)methyl]-2H-t...)
Show SMILES COc1cccc(c1)N1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O |c:18|
Show InChI InChI=1S/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)
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B.MOAD
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antibodypedia
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DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 1.27n/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 (crystal)