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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 = 'BDBM11424'   
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))
BDBM11424
PNG
(2-(3-Hydroxypropyl)-3-(4-morpholinylmethyl)-2H-thi...)
Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(CCCO)S(=O)(=O)c2s1 |t:7|
Show InChI InChI=1S/C14H21N3O6S3/c15-25(19,20)13-9-11-8-12(10-16-3-6-23-7-4-16)17(2-1-5-18)26(21,22)14(11)24-13/h8-9,18H,1-7,10H2,(H2,15,19,20)
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PC cid
PC sid
UniChem
Article
PubMed
0.200n/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
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11424
PNG
(2-(3-Hydroxypropyl)-3-(4-morpholinylmethyl)-2H-thi...)
Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(CCCO)S(=O)(=O)c2s1 |t:7|
Show InChI InChI=1S/C14H21N3O6S3/c15-25(19,20)13-9-11-8-12(10-16-3-6-23-7-4-16)17(2-1-5-18)26(21,22)14(11)24-13/h8-9,18H,1-7,10H2,(H2,15,19,20)
PDB
MMDB

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UniProtKB/SwissProt

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DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.62n/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
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)