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PubMed code 21470860

Compile data set for download or QSAR
Found 9 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...)
BDBM78957
PNG
(MLS001163269 | N-[(Z)-1-[3-(dimethylamino)propylca...)
Show SMILES CN(C)CCCNC(=O)C(\NC(=O)c1ccc(C)cc1)=C\c1ccc(o1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C26H28N4O5/c1-18-8-10-19(11-9-18)25(31)28-23(26(32)27-14-5-15-29(2)3)17-22-12-13-24(35-22)20-6-4-7-21(16-20)30(33)34/h4,6-13,16-17H,5,14-15H2,1-3H3,(H,27,32)(H,28,31)/b23-17-
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PubMed
9.11E+3n/an/an/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus recombinant 3C-like protease expressed in Escherichia coli BL21(DE3) by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 21: 3088-91 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.034
BindingDB Entry DOI: 10.7270/Q2CC1112
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM53105
PNG
(CHEMBL1315054 | MLS001164598 | N-[(Z)-1-[3-(dimeth...)
Show SMILES CN(C)CCCNC(=O)C(\NC(=O)c1ccc(C)cc1)=C\c1ccc(o1)-c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C26H28N4O5/c1-18-9-11-19(12-10-18)25(31)28-22(26(32)27-15-6-16-29(2)3)17-20-13-14-24(35-20)21-7-4-5-8-23(21)30(33)34/h4-5,7-14,17H,6,15-16H2,1-3H3,(H,27,32)(H,28,31)/b22-17-
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PubMed
9.93E+3n/an/an/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus recombinant 3C-like protease expressed in Escherichia coli BL21(DE3) by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 21: 3088-91 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.034
BindingDB Entry DOI: 10.7270/Q2CC1112
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM78957
PNG
(MLS001163269 | N-[(Z)-1-[3-(dimethylamino)propylca...)
Show SMILES CN(C)CCCNC(=O)C(\NC(=O)c1ccc(C)cc1)=C\c1ccc(o1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C26H28N4O5/c1-18-8-10-19(11-9-18)25(31)28-23(26(32)27-14-5-15-29(2)3)17-22-12-13-24(35-22)20-6-4-7-21(16-20)30(33)34/h4,6-13,16-17H,5,14-15H2,1-3H3,(H,27,32)(H,28,31)/b23-17-
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n/an/a 3.86E+4n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus recombinant 3C-like protease expressed in Escherichia coli BL21(DE3) after 30 mins by FRET based assay


Bioorg Med Chem Lett 21: 3088-91 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.034
BindingDB Entry DOI: 10.7270/Q2CC1112
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM53105
PNG
(CHEMBL1315054 | MLS001164598 | N-[(Z)-1-[3-(dimeth...)
Show SMILES CN(C)CCCNC(=O)C(\NC(=O)c1ccc(C)cc1)=C\c1ccc(o1)-c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C26H28N4O5/c1-18-9-11-19(12-10-18)25(31)28-22(26(32)27-15-6-16-29(2)3)17-20-13-14-24(35-20)21-7-4-5-8-23(21)30(33)34/h4-5,7-14,17H,6,15-16H2,1-3H3,(H,27,32)(H,28,31)/b22-17-
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PubMed
n/an/a 4.14E+4n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus recombinant 3C-like protease expressed in Escherichia coli BL21(DE3) after 30 mins by FRET based assay


Bioorg Med Chem Lett 21: 3088-91 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.034
BindingDB Entry DOI: 10.7270/Q2CC1112
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50343551
PNG
(4-({[5-(1-naphthyl)-4-phenyl-4H-1,2,4-triazol-3-yl...)
Show SMILES Nc1nc(CSc2nnc(-c3cccc4ccccc34)n2-c2ccccc2)cs1
Show InChI InChI=1S/C22H17N5S2/c23-21-24-16(13-28-21)14-29-22-26-25-20(27(22)17-9-2-1-3-10-17)19-12-6-8-15-7-4-5-11-18(15)19/h1-13H,14H2,(H2,23,24)
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n/an/a 5.84E+4n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus recombinant 3C-like protease expressed in Escherichia coli BL21(DE3) after 30 mins by FRET based assay


Bioorg Med Chem Lett 21: 3088-91 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.034
BindingDB Entry DOI: 10.7270/Q2CC1112
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50343552
PNG
(1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-hydroxy-...)
Show SMILES COc1cc(ccc1O)C1C(C(=O)c2ccc(OCC(C)C)cc2C)C(=O)C(=O)N1CCN(C)C
Show InChI InChI=1S/C27H34N2O6/c1-16(2)15-35-19-8-9-20(17(3)13-19)25(31)23-24(18-7-10-21(30)22(14-18)34-6)29(12-11-28(4)5)27(33)26(23)32/h7-10,13-14,16,23-24,30H,11-12,15H2,1-6H3
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n/an/a 6.28E+4n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus recombinant 3C-like protease expressed in Escherichia coli BL21(DE3) after 30 mins by FRET based assay


Bioorg Med Chem Lett 21: 3088-91 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.034
BindingDB Entry DOI: 10.7270/Q2CC1112
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50343554
PNG
(CHEMBL1774325 | N-(1-{[2-(4-hydroxy-3,5-dimethoxyb...)
Show SMILES COc1cc(\C=N\NC(=O)C(\NC(=O)c2ccccc2)=C/c2ccccc2)cc(OC)c1O
Show InChI InChI=1S/C25H23N3O5/c1-32-21-14-18(15-22(33-2)23(21)29)16-26-28-25(31)20(13-17-9-5-3-6-10-17)27-24(30)19-11-7-4-8-12-19/h3-16,29H,1-2H3,(H,27,30)(H,28,31)/b20-13+,26-16+
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n/an/a 7.71E+4n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus recombinant 3C-like protease expressed in Escherichia coli BL21(DE3) after 30 mins by FRET based assay


Bioorg Med Chem Lett 21: 3088-91 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.034
BindingDB Entry DOI: 10.7270/Q2CC1112
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50343555
PNG
(CHEMBL1774326 | N-(2-furylmethyl)-2-{[5-(4-morphol...)
Show SMILES O=C(CSc1ncnc2c1sc1nc(N3CCOCC3)c3CCCCc3c21)NCc1ccco1
Show InChI InChI=1S/C24H25N5O3S2/c30-18(25-12-15-4-3-9-32-15)13-33-24-21-20(26-14-27-24)19-16-5-1-2-6-17(16)22(28-23(19)34-21)29-7-10-31-11-8-29/h3-4,9,14H,1-2,5-8,10-13H2,(H,25,30)
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PubMed
n/an/a 9.07E+4n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus recombinant 3C-like protease expressed in Escherichia coli BL21(DE3) after 30 mins by FRET based assay


Bioorg Med Chem Lett 21: 3088-91 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.034
BindingDB Entry DOI: 10.7270/Q2CC1112
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50343553
PNG
(4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-hydr...)
Show SMILES Cc1nc(C)c(s1)C(=O)C1C(N(CCCN2CCOCC2)C(=O)C1=O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H26N4O6S/c1-14-22(34-15(2)24-14)20(28)18-19(16-5-3-6-17(13-16)27(31)32)26(23(30)21(18)29)8-4-7-25-9-11-33-12-10-25/h3,5-6,13,18-19H,4,7-12H2,1-2H3
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n/an/a 1.01E+5n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus recombinant 3C-like protease expressed in Escherichia coli BL21(DE3) after 30 mins by FRET based assay


Bioorg Med Chem Lett 21: 3088-91 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.034
BindingDB Entry DOI: 10.7270/Q2CC1112
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%