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Articleid 8789

Compile data set for download or QSAR
Found 4 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50197301
PNG
(CHEMBL3922662 | ebselen derivative 1d)
Show SMILES Oc1ccccc1-n1[se]c2ccccc2c1=O
Show InChI InChI=1S/C13H9NO2Se/c15-11-7-3-2-6-10(11)14-13(16)9-5-1-4-8-12(9)17-14/h1-8,15H
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PC sid
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Similars

n/an/a 236n/an/an/an/an/an/a



University ofAmsterdam



Assay Description
The inhibitor was screened against recombinant PL​pro​SARS and PL​pro​CoV2 at 37°Cin the assay buffer as described above. For...


bioRxiv 1-12 (2020)


BindingDB Entry DOI: 10.7270/Q2RX9FGT
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50197349
PNG
(CHEMBL3983492 | ebselen derivative 1e)
Show SMILES COc1ccccc1-n1[se]c2ccccc2c1=O
Show InChI InChI=1S/C14H11NO2Se/c1-17-12-8-4-3-7-11(12)15-14(16)10-6-2-5-9-13(10)18-15/h2-9H,1H3
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n/an/a 256n/an/an/an/an/an/a



University ofAmsterdam



Assay Description
The inhibitor was screened against recombinant PL​pro​SARS and PL​pro​CoV2 at 37°Cin the assay buffer as described above. For...


bioRxiv 1-12 (2020)


BindingDB Entry DOI: 10.7270/Q2RX9FGT
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50197300
PNG
(CHEMBL3912164 | ebselen derivative 2e)
Show SMILES COc1ccccc1NC(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)Nc1ccccc1OC
Show InChI InChI=1S/C28H24N2O4Se2/c1-33-23-15-7-5-13-21(23)29-27(31)19-11-3-9-17-25(19)35-36-26-18-10-4-12-20(26)28(32)30-22-14-6-8-16-24(22)34-2/h3-18H,1-2H3,(H,29,31)(H,30,32)
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n/an/a 263n/an/an/an/an/an/a



University ofAmsterdam



Assay Description
The inhibitor was screened against recombinant PL​pro​SARS and PL​pro​CoV2 at 37°Cin the assay buffer as described above. For...


bioRxiv 1-12 (2020)


BindingDB Entry DOI: 10.7270/Q2RX9FGT
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50197297
PNG
(CHEMBL3928799 | ebselen derivative 2d)
Show SMILES Oc1ccccc1NC(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)Nc1ccccc1O
Show InChI InChI=1S/C26H20N2O4Se2/c29-21-13-5-3-11-19(21)27-25(31)17-9-1-7-15-23(17)33-34-24-16-8-2-10-18(24)26(32)28-20-12-4-6-14-22(20)30/h1-16,29-30H,(H,27,31)(H,28,32)
PDB
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PC sid
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Similars

n/an/a 339n/an/an/an/an/an/a



University ofAmsterdam



Assay Description
The inhibitor was screened against recombinant PL​pro​SARS and PL​pro​CoV2 at 37°Cin the assay buffer as described above. For...


bioRxiv 1-12 (2020)


BindingDB Entry DOI: 10.7270/Q2RX9FGT
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%