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PubMed code 20167482

Compile data set for download or QSAR
Found 10 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...)		BDBM50481948
PNG
(IGUESTERIN | Iguesterin | acs.jmedchem.1c00409_ST....)
Show SMILES CC1=CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(C)=C(O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1
Show InChI InChI=1S/C28H36O2/c1-17-9-10-25(3)11-13-27(5)22-8-7-19-18(2)24(30)21(29)16-20(19)26(22,4)12-14-28(27,6)23(25)15-17/h7-9,16,23,30H,10-15H2,1-6H3/t23-,25-,26+,27-,28+/m1/s1
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 800n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of FRET peptide for 60 mins by dixon plot

Bioorg Med Chem Lett 20: 1873-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.152
BindingDB Entry DOI: 10.7270/Q28P63CF
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50481947
PNG
(CHEBI:8416 | GNF-Pf-476 | PRISTIMERIN | Pristimeri...)
Show SMILES COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(C)=C(O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1
Show InChI InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1
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 3.10E+3n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of FRET peptide for 60 mins by dixon plot

Bioorg Med Chem Lett 20: 1873-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.152
BindingDB Entry DOI: 10.7270/Q28P63CF
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50071055
PNG
((6bS,8aS,11R,12aR,12bS,14aR)-3-Hydroxy-4,6b,8a,11,...)
Show SMILES C[C@@H]1C[C@@H]2[C@@](C)(CC[C@]3(C)C4=CC=c5c(cc(O)c(O)c5=C)[C@]4(C)CC[C@@]23C)CC1=O
Show InChI InChI=1S/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,23,29,31H,2,9-13,15H2,1,3-6H3/t16-,23-,25+,26+,27-,28+/m1/s1
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PubMed
 4.00E+3n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of FRET peptide for 60 mins by dixon plot

Bioorg Med Chem Lett 20: 1873-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.152
BindingDB Entry DOI: 10.7270/Q28P63CF
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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PubMed
 4.20E+3n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of FRET peptide for 60 mins by dixon plot

Bioorg Med Chem Lett 20: 1873-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.152
BindingDB Entry DOI: 10.7270/Q28P63CF
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50481948
PNG
(IGUESTERIN | Iguesterin | acs.jmedchem.1c00409_ST....)
Show SMILES CC1=CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(C)=C(O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1
Show InChI InChI=1S/C28H36O2/c1-17-9-10-25(3)11-13-27(5)22-8-7-19-18(2)24(30)21(29)16-20(19)26(22,4)12-14-28(27,6)23(25)15-17/h7-9,16,23,30H,10-15H2,1-6H3/t23-,25-,26+,27-,28+/m1/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of FRET peptide for 60 mins

Bioorg Med Chem Lett 20: 1873-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.152
BindingDB Entry DOI: 10.7270/Q28P63CF
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50481947
PNG
(CHEBI:8416 | GNF-Pf-476 | PRISTIMERIN | Pristimeri...)
Show SMILES COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(C)=C(O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1
Show InChI InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1
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n/an/a 5.50E+3n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of FRET peptide for 60 mins

Bioorg Med Chem Lett 20: 1873-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.152
BindingDB Entry DOI: 10.7270/Q28P63CF
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50071055
PNG
((6bS,8aS,11R,12aR,12bS,14aR)-3-Hydroxy-4,6b,8a,11,...)
Show SMILES C[C@@H]1C[C@@H]2[C@@](C)(CC[C@]3(C)C4=CC=c5c(cc(O)c(O)c5=C)[C@]4(C)CC[C@@]23C)CC1=O
Show InChI InChI=1S/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,23,29,31H,2,9-13,15H2,1,3-6H3/t16-,23-,25+,26+,27-,28+/m1/s1
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n/an/a 9.90E+3n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of FRET peptide for 60 mins

Bioorg Med Chem Lett 20: 1873-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.152
BindingDB Entry DOI: 10.7270/Q28P63CF
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/a 1.03E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of FRET peptide for 60 mins

Bioorg Med Chem Lett 20: 1873-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.152
BindingDB Entry DOI: 10.7270/Q28P63CF
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50481949
PNG
(DIHYDROCELASTROL | Dihydrocelastrol | acs.jmedchem...)
Show SMILES Cc1c(O)c(O)cc2c1CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@](C)(CC[C@]3(C)CC[C@]12C)C(O)=O
Show InChI InChI=1S/C29H40O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h8,15,22,30-31H,7,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/a 2.17E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of FRET peptide for 60 mins

Bioorg Med Chem Lett 20: 1873-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.152
BindingDB Entry DOI: 10.7270/Q28P63CF
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50067040
PNG
(((E,E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-hept...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3
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n/an/a 2.35E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of FRET peptide for 60 mins

Bioorg Med Chem Lett 20: 1873-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.152
BindingDB Entry DOI: 10.7270/Q28P63CF
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%