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PubMed code 20947359

Compile data set for download or QSAR
Found 18 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
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50483060
PNG
(CHEMBL1277046)
Show SMILES OC(=O)c1ccc(\C=C2/C(=O)N(N=C2c2ccccc2)c2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C24H15N3O3/c25-15-17-8-12-20(13-9-17)27-23(28)21(22(26-27)18-4-2-1-3-5-18)14-16-6-10-19(11-7-16)24(29)30/h1-14H,(H,29,30)/b21-14-
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n/an/a 5.50E+3n/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease by fluorescence plate reader analysis


Bioorg Med Chem 18: 7849-54 (2010)


Article DOI: 10.1016/j.bmc.2010.09.050
BindingDB Entry DOI: 10.7270/Q2GQ71KW
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50483064
PNG
(CHEMBL1277227)
Show SMILES OC(=O)c1ccc(\C=C2/C(=O)N(N=C2c2ccccc2)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C23H15FN2O3/c24-18-10-12-19(13-11-18)26-22(27)20(21(25-26)16-4-2-1-3-5-16)14-15-6-8-17(9-7-15)23(28)29/h1-14H,(H,28,29)/b20-14-
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n/an/a 6.80E+3n/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease by fluorescence plate reader analysis


Bioorg Med Chem 18: 7849-54 (2010)


Article DOI: 10.1016/j.bmc.2010.09.050
BindingDB Entry DOI: 10.7270/Q2GQ71KW
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50483065
PNG
(CHEMBL1277228)
Show SMILES OC(=O)c1ccc(\C=C2/C(=O)N(N=C2c2ccccc2)c2cccc(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C23H15N3O5/c27-22-20(13-15-9-11-17(12-10-15)23(28)29)21(16-5-2-1-3-6-16)24-25(22)18-7-4-8-19(14-18)26(30)31/h1-14H,(H,28,29)/b20-13-
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n/an/a 8.40E+3n/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease by fluorescence plate reader analysis


Bioorg Med Chem 18: 7849-54 (2010)


Article DOI: 10.1016/j.bmc.2010.09.050
BindingDB Entry DOI: 10.7270/Q2GQ71KW
More data for this
Ligand-Target Pair
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM50483065
PNG
(CHEMBL1277228)
Show SMILES OC(=O)c1ccc(\C=C2/C(=O)N(N=C2c2ccccc2)c2cccc(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C23H15N3O5/c27-22-20(13-15-9-11-17(12-10-15)23(28)29)21(16-5-2-1-3-6-16)24-25(22)18-7-4-8-19(14-18)26(30)31/h1-14H,(H,28,29)/b20-13-
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n/an/a 9.60E+3n/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of coxsackievirus B3 3C protease by fluorescence plate reader analysis


Bioorg Med Chem 18: 7849-54 (2010)


Article DOI: 10.1016/j.bmc.2010.09.050
BindingDB Entry DOI: 10.7270/Q2GQ71KW
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50483062
PNG
(CHEMBL1277135)
Show SMILES OC(=O)c1ccc(\C=C2/C(=O)N(N=C2c2ccccc2)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C23H15ClN2O3/c24-18-7-4-8-19(14-18)26-22(27)20(21(25-26)16-5-2-1-3-6-16)13-15-9-11-17(12-10-15)23(28)29/h1-14H,(H,28,29)/b20-13-
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n/an/a 1.08E+4n/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease by fluorescence plate reader analysis


Bioorg Med Chem 18: 7849-54 (2010)


Article DOI: 10.1016/j.bmc.2010.09.050
BindingDB Entry DOI: 10.7270/Q2GQ71KW
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50483059
PNG
(CHEMBL1276871)
Show SMILES COc1ccc(cc1)N1N=C(\C(=C\c2ccc(cc2)C(O)=O)C1=O)c1ccccc1
Show InChI InChI=1S/C24H18N2O4/c1-30-20-13-11-19(12-14-20)26-23(27)21(22(25-26)17-5-3-2-4-6-17)15-16-7-9-18(10-8-16)24(28)29/h2-15H,1H3,(H,28,29)/b21-15-
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n/an/a 1.20E+4n/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease by fluorescence plate reader analysis


Bioorg Med Chem 18: 7849-54 (2010)


Article DOI: 10.1016/j.bmc.2010.09.050
BindingDB Entry DOI: 10.7270/Q2GQ71KW
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50483058
PNG
(CHEMBL1278125)
Show SMILES OC(=O)c1ccc(\C=C2/C(=O)N(N=C2c2ccccc2)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C23H15ClN2O3/c24-18-10-12-19(13-11-18)26-22(27)20(21(25-26)16-4-2-1-3-5-16)14-15-6-8-17(9-7-15)23(28)29/h1-14H,(H,28,29)/b20-14-
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n/an/a 1.39E+4n/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease by fluorescence plate reader analysis


Bioorg Med Chem 18: 7849-54 (2010)


Article DOI: 10.1016/j.bmc.2010.09.050
BindingDB Entry DOI: 10.7270/Q2GQ71KW
More data for this
Ligand-Target Pair
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM50483059
PNG
(CHEMBL1276871)
Show SMILES COc1ccc(cc1)N1N=C(\C(=C\c2ccc(cc2)C(O)=O)C1=O)c1ccccc1
Show InChI InChI=1S/C24H18N2O4/c1-30-20-13-11-19(12-14-20)26-23(27)21(22(25-26)17-5-3-2-4-6-17)15-16-7-9-18(10-8-16)24(28)29/h2-15H,1H3,(H,28,29)/b21-15-
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n/an/a 1.66E+4n/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of coxsackievirus B3 3C protease by fluorescence plate reader analysis


Bioorg Med Chem 18: 7849-54 (2010)


Article DOI: 10.1016/j.bmc.2010.09.050
BindingDB Entry DOI: 10.7270/Q2GQ71KW
More data for this
Ligand-Target Pair
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM50483062
PNG
(CHEMBL1277135)
Show SMILES OC(=O)c1ccc(\C=C2/C(=O)N(N=C2c2ccccc2)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C23H15ClN2O3/c24-18-7-4-8-19(14-18)26-22(27)20(21(25-26)16-5-2-1-3-6-16)13-15-9-11-17(12-10-15)23(28)29/h1-14H,(H,28,29)/b20-13-
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n/an/a 1.73E+4n/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of coxsackievirus B3 3C protease by fluorescence plate reader analysis


Bioorg Med Chem 18: 7849-54 (2010)


Article DOI: 10.1016/j.bmc.2010.09.050
BindingDB Entry DOI: 10.7270/Q2GQ71KW
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50483057
PNG
(CHEMBL1277944)
Show SMILES OC(=O)c1ccc(\C=C2/C(=O)N(N=C2c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C23H16N2O3/c26-22-20(15-16-11-13-18(14-12-16)23(27)28)21(17-7-3-1-4-8-17)24-25(22)19-9-5-2-6-10-19/h1-15H,(H,27,28)/b20-15-
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n/an/a 1.80E+4n/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease by fluorescence plate reader analysis


Bioorg Med Chem 18: 7849-54 (2010)


Article DOI: 10.1016/j.bmc.2010.09.050
BindingDB Entry DOI: 10.7270/Q2GQ71KW
More data for this
Ligand-Target Pair
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM50483060
PNG
(CHEMBL1277046)
Show SMILES OC(=O)c1ccc(\C=C2/C(=O)N(N=C2c2ccccc2)c2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C24H15N3O3/c25-15-17-8-12-20(13-9-17)27-23(28)21(22(26-27)18-4-2-1-3-5-18)14-16-6-10-19(11-7-16)24(29)30/h1-14H,(H,29,30)/b21-14-
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n/an/a 2.08E+4n/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of coxsackievirus B3 3C protease by fluorescence plate reader analysis


Bioorg Med Chem 18: 7849-54 (2010)


Article DOI: 10.1016/j.bmc.2010.09.050
BindingDB Entry DOI: 10.7270/Q2GQ71KW
More data for this
Ligand-Target Pair
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM50483064
PNG
(CHEMBL1277227)
Show SMILES OC(=O)c1ccc(\C=C2/C(=O)N(N=C2c2ccccc2)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C23H15FN2O3/c24-18-10-12-19(13-11-18)26-22(27)20(21(25-26)16-4-2-1-3-5-16)14-15-6-8-17(9-7-15)23(28)29/h1-14H,(H,28,29)/b20-14-
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n/an/a 2.24E+4n/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of coxsackievirus B3 3C protease by fluorescence plate reader analysis


Bioorg Med Chem 18: 7849-54 (2010)


Article DOI: 10.1016/j.bmc.2010.09.050
BindingDB Entry DOI: 10.7270/Q2GQ71KW
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50483063
PNG
(CHEMBL1277136)
Show SMILES OC(=O)c1ccc(\C=C2/C(=O)N(N=C2c2ccccc2)c2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C23H14Cl2N2O3/c24-19-11-10-17(13-20(19)25)27-22(28)18(21(26-27)15-4-2-1-3-5-15)12-14-6-8-16(9-7-14)23(29)30/h1-13H,(H,29,30)/b18-12-
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n/an/a 2.43E+4n/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease by fluorescence plate reader analysis


Bioorg Med Chem 18: 7849-54 (2010)


Article DOI: 10.1016/j.bmc.2010.09.050
BindingDB Entry DOI: 10.7270/Q2GQ71KW
More data for this
Ligand-Target Pair
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM50483058
PNG
(CHEMBL1278125)
Show SMILES OC(=O)c1ccc(\C=C2/C(=O)N(N=C2c2ccccc2)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C23H15ClN2O3/c24-18-10-12-19(13-11-18)26-22(27)20(21(25-26)16-4-2-1-3-5-16)14-15-6-8-17(9-7-15)23(28)29/h1-14H,(H,28,29)/b20-14-
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n/an/a 2.50E+4n/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of coxsackievirus B3 3C protease by fluorescence plate reader analysis


Bioorg Med Chem 18: 7849-54 (2010)


Article DOI: 10.1016/j.bmc.2010.09.050
BindingDB Entry DOI: 10.7270/Q2GQ71KW
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50483061
PNG
(CHEMBL1277047)
Show SMILES OC(=O)c1ccc(\C=C2/C(=O)N(N=C2c2ccccc2)c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C24H15F3N2O4/c25-24(26,27)33-19-12-10-18(11-13-19)29-22(30)20(21(28-29)16-4-2-1-3-5-16)14-15-6-8-17(9-7-15)23(31)32/h1-14H,(H,31,32)/b20-14-
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n/an/a 4.20E+4n/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease by fluorescence plate reader analysis


Bioorg Med Chem 18: 7849-54 (2010)


Article DOI: 10.1016/j.bmc.2010.09.050
BindingDB Entry DOI: 10.7270/Q2GQ71KW
More data for this
Ligand-Target Pair
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM50483057
PNG
(CHEMBL1277944)
Show SMILES OC(=O)c1ccc(\C=C2/C(=O)N(N=C2c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C23H16N2O3/c26-22-20(15-16-11-13-18(14-12-16)23(27)28)21(17-7-3-1-4-8-17)24-25(22)19-9-5-2-6-10-19/h1-15H,(H,27,28)/b20-15-
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n/an/a 5.11E+4n/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of coxsackievirus B3 3C protease by fluorescence plate reader analysis


Bioorg Med Chem 18: 7849-54 (2010)


Article DOI: 10.1016/j.bmc.2010.09.050
BindingDB Entry DOI: 10.7270/Q2GQ71KW
More data for this
Ligand-Target Pair
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM50483061
PNG
(CHEMBL1277047)
Show SMILES OC(=O)c1ccc(\C=C2/C(=O)N(N=C2c2ccccc2)c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C24H15F3N2O4/c25-24(26,27)33-19-12-10-18(11-13-19)29-22(30)20(21(28-29)16-4-2-1-3-5-16)14-15-6-8-17(9-7-15)23(31)32/h1-14H,(H,31,32)/b20-14-
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n/an/a 9.88E+4n/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of coxsackievirus B3 3C protease by fluorescence plate reader analysis


Bioorg Med Chem 18: 7849-54 (2010)


Article DOI: 10.1016/j.bmc.2010.09.050
BindingDB Entry DOI: 10.7270/Q2GQ71KW
More data for this
Ligand-Target Pair
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM50483063
PNG
(CHEMBL1277136)
Show SMILES OC(=O)c1ccc(\C=C2/C(=O)N(N=C2c2ccccc2)c2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C23H14Cl2N2O3/c24-19-11-10-17(13-20(19)25)27-22(28)18(21(26-27)15-4-2-1-3-5-15)12-14-6-8-16(9-7-14)23(29)30/h1-13H,(H,29,30)/b18-12-
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n/an/a 1.26E+5n/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of coxsackievirus B3 3C protease by fluorescence plate reader analysis


Bioorg Med Chem 18: 7849-54 (2010)


Article DOI: 10.1016/j.bmc.2010.09.050
BindingDB Entry DOI: 10.7270/Q2GQ71KW
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%