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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 = 'BDBM11423'   
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))
BDBM11423
PNG
(2-[(4-Morpholinyl)phenyl]-3-[(4-morpholinyl)methyl...)
Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(c3ccc(cc3)N3CCOCC3)S(=O)(=O)c2s1 |t:7|
Show InChI InChI=1S/C21H26N4O6S3/c22-33(26,27)20-14-16-13-19(15-23-5-9-30-10-6-23)25(34(28,29)21(16)32-20)18-3-1-17(2-4-18)24-7-11-31-12-8-24/h1-4,13-14H,5-12,15H2,(H2,22,26,27)
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MMDB

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PC cid
PC sid
UniChem
Article
PubMed
0.120n/an/an/an/an/an/an/an/a



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))
BDBM11423
PNG
(2-[(4-Morpholinyl)phenyl]-3-[(4-morpholinyl)methyl...)
Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(c3ccc(cc3)N3CCOCC3)S(=O)(=O)c2s1 |t:7|
Show InChI InChI=1S/C21H26N4O6S3/c22-33(26,27)20-14-16-13-19(15-23-5-9-30-10-6-23)25(34(28,29)21(16)32-20)18-3-1-17(2-4-18)24-7-11-31-12-8-24/h1-4,13-14H,5-12,15H2,(H2,22,26,27)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.5n/an/an/an/an/an/a



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)