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PubMed code 20934345

Compile data set for download or QSAR
Found 20 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...)		BDBM50129952
PNG
(2-(3-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-c...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3O)-c3cc(O)c4c(cc(O)cc4=O)o3)c2o1
Show InChI InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-33,35-37H
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PubMed
 1.38E+4n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Non-competitive inhibition of SARS coronavirus 3C-like protease by Dixon plot analysis

Bioorg Med Chem 18: 7940-7 (2010)


Article DOI: 10.1016/j.bmc.2010.09.035
BindingDB Entry DOI: 10.7270/Q2MG7SBP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50323199
PNG
(5,7-dihydroxy-8-(5-(5-hydroxy-7-methoxy-4-oxo-4H-c...)
Show SMILES COc1cc2oc(cc(O)c2c(=O)c1)-c1ccc(OC)c(c1)-c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1
Show InChI InChI=1S/C32H22O10/c1-39-18-10-20(34)30-23(37)13-27(41-28(30)11-18)16-5-8-25(40-2)19(9-16)29-21(35)12-22(36)31-24(38)14-26(42-32(29)31)15-3-6-17(33)7-4-15/h3-14,33,35-37H,1-2H3
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PubMed
 3.02E+4n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Non-competitive inhibition of SARS coronavirus 3C-like protease by Dixon plot analysis

Bioorg Med Chem 18: 7940-7 (2010)


Article DOI: 10.1016/j.bmc.2010.09.035
BindingDB Entry DOI: 10.7270/Q2MG7SBP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50323206
PNG
(CHEMBL208908 | sciadopitisin | sciadopitysin)
Show SMILES COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3OC)-c3cc(O)c4c(cc(OC)cc4=O)o3)c2o1
Show InChI InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,35-37H,1-3H3
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PubMed
 3.56E+4n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Non-competitive inhibition of SARS coronavirus 3C-like protease by Dixon plot analysis

Bioorg Med Chem 18: 7940-7 (2010)


Article DOI: 10.1016/j.bmc.2010.09.035
BindingDB Entry DOI: 10.7270/Q2MG7SBP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50323196
PNG
(4'-methylamentoflavone | CHEMBL378188 | bilobetin)
Show SMILES COc1ccc(cc1-c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1)-c1cc(O)c2c(cc(O)cc2=O)o1
Show InChI InChI=1S/C31H20O10/c1-39-24-7-4-15(26-12-22(37)29-19(34)9-17(33)10-27(29)40-26)8-18(24)28-20(35)11-21(36)30-23(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-33,35-37H,1H3
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PubMed
 8.04E+4n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Non-competitive inhibition of SARS coronavirus 3C-like protease by Dixon plot analysis

Bioorg Med Chem 18: 7940-7 (2010)


Article DOI: 10.1016/j.bmc.2010.09.035
BindingDB Entry DOI: 10.7270/Q2MG7SBP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50129952
PNG
(2-(3-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-c...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3O)-c3cc(O)c4c(cc(O)cc4=O)o3)c2o1
Show InChI InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-33,35-37H
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n/an/a 8.30E+3n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease after 60 mins by FRET assay

Bioorg Med Chem 18: 7940-7 (2010)


Article DOI: 10.1016/j.bmc.2010.09.035
BindingDB Entry DOI: 10.7270/Q2MG7SBP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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n/an/a 2.00E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease after 60 mins by FRET assay

Bioorg Med Chem 18: 7940-7 (2010)


Article DOI: 10.1016/j.bmc.2010.09.035
BindingDB Entry DOI: 10.7270/Q2MG7SBP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 2.38E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease after 60 mins by FRET assay

Bioorg Med Chem 18: 7940-7 (2010)


Article DOI: 10.1016/j.bmc.2010.09.035
BindingDB Entry DOI: 10.7270/Q2MG7SBP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50323199
PNG
(5,7-dihydroxy-8-(5-(5-hydroxy-7-methoxy-4-oxo-4H-c...)
Show SMILES COc1cc2oc(cc(O)c2c(=O)c1)-c1ccc(OC)c(c1)-c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1
Show InChI InChI=1S/C32H22O10/c1-39-18-10-20(34)30-23(37)13-27(41-28(30)11-18)16-5-8-25(40-2)19(9-16)29-21(35)12-22(36)31-24(38)14-26(42-32(29)31)15-3-6-17(33)7-4-15/h3-14,33,35-37H,1-2H3
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n/an/a 3.20E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease after 60 mins by FRET assay

Bioorg Med Chem 18: 7940-7 (2010)


Article DOI: 10.1016/j.bmc.2010.09.035
BindingDB Entry DOI: 10.7270/Q2MG7SBP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50323206
PNG
(CHEMBL208908 | sciadopitisin | sciadopitysin)
Show SMILES COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3OC)-c3cc(O)c4c(cc(OC)cc4=O)o3)c2o1
Show InChI InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,35-37H,1-3H3
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n/an/a 3.84E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease after 60 mins by FRET assay

Bioorg Med Chem 18: 7940-7 (2010)


Article DOI: 10.1016/j.bmc.2010.09.035
BindingDB Entry DOI: 10.7270/Q2MG7SBP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50483056
PNG
(CHEBI:78274 | FERRUGINOL | Ferruginol | acs.jmedch...)
Show SMILES CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O
Show InChI InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20+/m0/s1
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n/an/a 4.96E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease after 60 mins by FRET assay

Bioorg Med Chem 18: 7940-7 (2010)


Article DOI: 10.1016/j.bmc.2010.09.035
BindingDB Entry DOI: 10.7270/Q2MG7SBP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50323196
PNG
(4'-methylamentoflavone | CHEMBL378188 | bilobetin)
Show SMILES COc1ccc(cc1-c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1)-c1cc(O)c2c(cc(O)cc2=O)o1
Show InChI InChI=1S/C31H20O10/c1-39-24-7-4-15(26-12-22(37)29-19(34)9-17(33)10-27(29)40-26)8-18(24)28-20(35)11-21(36)30-23(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-33,35-37H,1H3
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n/an/a 7.23E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease after 60 mins by FRET assay

Bioorg Med Chem 18: 7940-7 (2010)


Article DOI: 10.1016/j.bmc.2010.09.035
BindingDB Entry DOI: 10.7270/Q2MG7SBP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50483055
PNG
(CHEMBL1277754 | acs.jmedchem.1c00409_ST.761)
Show SMILES CC(C)c1cc2CC[C@H]3[C@](C)(CO)CCC[C@]3(C)c2cc1OC(C)=O
Show InChI InChI=1S/C22H32O3/c1-14(2)17-11-16-7-8-20-21(4,13-23)9-6-10-22(20,5)18(16)12-19(17)25-15(3)24/h11-12,14,20,23H,6-10,13H2,1-5H3/t20-,21-,22+/m0/s1
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n/an/a 1.29E+5n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease after 60 mins by FRET assay

Bioorg Med Chem 18: 7940-7 (2010)


Article DOI: 10.1016/j.bmc.2010.09.035
BindingDB Entry DOI: 10.7270/Q2MG7SBP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50483054
PNG
(KAYADIOL | Kayadiol)
Show SMILES C\C(CC[C@H]1C(=C)CC[C@H]2[C@](C)(CO)CCC[C@]12C)=C\CO
Show InChI InChI=1S/C20H34O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h10,17-18,21-22H,2,5-9,11-14H2,1,3-4H3/b15-10-/t17-,18-,19-,20+/m0/s1
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n/an/a 1.38E+5n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease after 60 mins by FRET assay

Bioorg Med Chem 18: 7940-7 (2010)


Article DOI: 10.1016/j.bmc.2010.09.035
BindingDB Entry DOI: 10.7270/Q2MG7SBP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50465345
PNG
(18-OXOFERRUGINOL | 18-Oxoferruginol | acs.jmedchem...)
Show SMILES CC(C)c1cc2CC[C@H]3[C@@](C)(CCC[C@]3(C)c2cc1O)C=O
Show InChI InChI=1S/C20H28O2/c1-13(2)15-10-14-6-7-18-19(3,12-21)8-5-9-20(18,4)16(14)11-17(15)22/h10-13,18,22H,5-9H2,1-4H3/t18-,19-,20+/m0/s1
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n/an/a 1.63E+5n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease after 60 mins by FRET assay

Bioorg Med Chem 18: 7940-7 (2010)


Article DOI: 10.1016/j.bmc.2010.09.035
BindingDB Entry DOI: 10.7270/Q2MG7SBP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50442901
PNG
(ABIETIC ACID | Abietic Acid | acs.jmedchem.1c00409...)
Show SMILES CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(O)=O)[C@H]2CC1
Show InChI InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
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n/an/a 1.89E+5n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease after 60 mins by FRET assay

Bioorg Med Chem 18: 7940-7 (2010)


Article DOI: 10.1016/j.bmc.2010.09.035
BindingDB Entry DOI: 10.7270/Q2MG7SBP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50483053
PNG
(METHYL DEHYDROABIETATE | Methyl Dehydroabietate | ...)
Show SMILES COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CCc1cc(ccc21)C(C)C
Show InChI InChI=1S/C21H30O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20-,21-/m1/s1
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n/an/a 2.07E+5n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease after 60 mins by FRET assay

Bioorg Med Chem 18: 7940-7 (2010)


Article DOI: 10.1016/j.bmc.2010.09.035
BindingDB Entry DOI: 10.7270/Q2MG7SBP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50483051
PNG
(18-HYDROXYFERRUGINOL | 18-Hydroxyferruginol | acs....)
Show SMILES CC(C)c1cc2CC[C@H]3[C@](C)(CO)CCC[C@]3(C)c2cc1O
Show InChI InChI=1S/C20H30O2/c1-13(2)15-10-14-6-7-18-19(3,12-21)8-5-9-20(18,4)16(14)11-17(15)22/h10-11,13,18,21-22H,5-9,12H2,1-4H3/t18-,19-,20+/m0/s1
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n/an/a 2.21E+5n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease after 60 mins by FRET assay

Bioorg Med Chem 18: 7940-7 (2010)


Article DOI: 10.1016/j.bmc.2010.09.035
BindingDB Entry DOI: 10.7270/Q2MG7SBP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50483052
PNG
(HINOKIOL | Hinokiol | acs.jmedchem.1c00409_ST.781)
Show SMILES CC(C)c1cc2CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)c2cc1O
Show InChI InChI=1S/C20H30O2/c1-12(2)14-10-13-6-7-17-19(3,4)18(22)8-9-20(17,5)15(13)11-16(14)21/h10-12,17-18,21-22H,6-9H2,1-5H3/t17-,18-,20+/m0/s1
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n/an/a 2.33E+5n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease after 60 mins by FRET assay

Bioorg Med Chem 18: 7940-7 (2010)


Article DOI: 10.1016/j.bmc.2010.09.035
BindingDB Entry DOI: 10.7270/Q2MG7SBP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM7458
PNG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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n/an/a 2.81E+5n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease after 60 mins by FRET assay

Bioorg Med Chem 18: 7940-7 (2010)


Article DOI: 10.1016/j.bmc.2010.09.035
BindingDB Entry DOI: 10.7270/Q2MG7SBP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50340651
PNG
(CHEBI:6039 | ISOPIMARIC ACID | Isopimaric Acid | a...)
Show SMILES C[C@@]1(CC[C@H]2C(C1)=CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(O)=O)C=C
Show InChI InChI=1S/C19H17N5O2S/c1-23(2)12-7-9-13(10-8-12)24-16(25)11-27-19(24)22-21-17-14-5-3-4-6-15(14)20-18(17)26/h3-10H,11H2,1-2H3,(H,20,21,26)/b22-19-
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n/an/a 2.84E+5n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease after 60 mins by FRET assay

Bioorg Med Chem 18: 7940-7 (2010)


Article DOI: 10.1016/j.bmc.2010.09.035
BindingDB Entry DOI: 10.7270/Q2MG7SBP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%