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PubMed code 24332657

Compile data set for download or QSAR
Found 35 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...)
BDBM154573
PNG
(8-(trifluoromethyl)-9H-purin-6-amine (4) | jm5b014...)
Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F
Show InChI InChI=1S/C6H4F3N5/c7-6(8,9)5-13-2-3(10)11-1-12-4(2)14-5/h1H,(H3,10,11,12,13,14)
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1.11E+4n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Mixed-type inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate assessed as enzyme-substrate-inhibitor co...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM154573
PNG
(8-(trifluoromethyl)-9H-purin-6-amine (4) | jm5b014...)
Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F
Show InChI InChI=1S/C6H4F3N5/c7-6(8,9)5-13-2-3(10)11-1-12-4(2)14-5/h1H,(H3,10,11,12,13,14)
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1.11E+4n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Mixed-type inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate assessed as enzyme-inhibitor complex by D...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM47844
PNG
(4-chloranyl-N-(1-methylbenzimidazol-5-yl)benzamide...)
Show SMILES Cn1cnc2cc(NC(=O)c3ccc(Cl)cc3)ccc12
Show InChI InChI=1S/C15H12ClN3O/c1-19-9-17-13-8-12(6-7-14(13)19)18-15(20)10-2-4-11(16)5-3-10/h2-9H,1H3,(H,18,20)
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PubMed
2.75E+4n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Competitive inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate by Dixon plot analysis


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495206
PNG
(CHEMBL3105073)
Show SMILES Clc1cc(CSC(=S)NCc2cccnc2)c(Cl)s1
Show InChI InChI=1S/C12H10Cl2N2S3/c13-10-4-9(11(14)19-10)7-18-12(17)16-6-8-2-1-3-15-5-8/h1-5H,6-7H2,(H,16,17)
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n/an/a 160n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495212
PNG
(CHEMBL1876821)
Show SMILES CN(CC(=O)NC1CCCC1)S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C14H19ClN2O3S/c1-17(10-14(18)16-12-6-2-3-7-12)21(19,20)13-8-4-5-11(15)9-13/h4-5,8-9,12H,2-3,6-7,10H2,1H3,(H,16,18)
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n/an/a 940n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM154573
PNG
(8-(trifluoromethyl)-9H-purin-6-amine (4) | jm5b014...)
Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F
Show InChI InChI=1S/C6H4F3N5/c7-6(8,9)5-13-2-3(10)11-1-12-4(2)14-5/h1H,(H3,10,11,12,13,14)
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n/an/a 2.20E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495206
PNG
(CHEMBL3105073)
Show SMILES Clc1cc(CSC(=S)NCc2cccnc2)c(Cl)s1
Show InChI InChI=1S/C12H10Cl2N2S3/c13-10-4-9(11(14)19-10)7-18-12(17)16-6-8-2-1-3-15-5-8/h1-5H,6-7H2,(H,16,17)
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n/an/a 9.20E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495205
PNG
(CHEMBL3105074)
Show SMILES Brc1cncc(c1)C(=O)N1CCN(Cc2ccsc2)CC1
Show InChI InChI=1S/C15H16BrN3OS/c16-14-7-13(8-17-9-14)15(20)19-4-2-18(3-5-19)10-12-1-6-21-11-12/h1,6-9,11H,2-5,10H2
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n/an/a 1.08E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM154573
PNG
(8-(trifluoromethyl)-9H-purin-6-amine (4) | jm5b014...)
Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F
Show InChI InChI=1S/C6H4F3N5/c7-6(8,9)5-13-2-3(10)11-1-12-4(2)14-5/h1H,(H3,10,11,12,13,14)
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n/an/a 1.39E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495204
PNG
(CHEMBL1478361)
Show SMILES COc1ccc(cc1)N(CC(=O)NCc1ccco1)S(C)(=O)=O
Show InChI InChI=1S/C15H18N2O5S/c1-21-13-7-5-12(6-8-13)17(23(2,19)20)11-15(18)16-10-14-4-3-9-22-14/h3-9H,10-11H2,1-2H3,(H,16,18)
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n/an/a 1.61E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495214
PNG
(ALEXIDINE DIHYDROCHLORIDE | Alexidine.Dihydrochlor...)
Show SMILES Cl.Cl.CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC
Show InChI InChI=1S/C26H56N10.2ClH/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2;;/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36);2*1H
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n/an/a 1.78E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM47844
PNG
(4-chloranyl-N-(1-methylbenzimidazol-5-yl)benzamide...)
Show SMILES Cn1cnc2cc(NC(=O)c3ccc(Cl)cc3)ccc12
Show InChI InChI=1S/C15H12ClN3O/c1-19-9-17-13-8-12(6-7-14(13)19)18-15(20)10-2-4-11(16)5-3-10/h2-9H,1H3,(H,18,20)
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n/an/a 1.82E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM154573
PNG
(8-(trifluoromethyl)-9H-purin-6-amine (4) | jm5b014...)
Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F
Show InChI InChI=1S/C6H4F3N5/c7-6(8,9)5-13-2-3(10)11-1-12-4(2)14-5/h1H,(H3,10,11,12,13,14)
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n/an/a 2.04E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495205
PNG
(CHEMBL3105074)
Show SMILES Brc1cncc(c1)C(=O)N1CCN(Cc2ccsc2)CC1
Show InChI InChI=1S/C15H16BrN3OS/c16-14-7-13(8-17-9-14)15(20)19-4-2-18(3-5-19)10-12-1-6-21-11-12/h1,6-9,11H,2-5,10H2
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n/an/a 2.45E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495214
PNG
(ALEXIDINE DIHYDROCHLORIDE | Alexidine.Dihydrochlor...)
Show SMILES Cl.Cl.CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC
Show InChI InChI=1S/C26H56N10.2ClH/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2;;/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36);2*1H
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n/an/a 2.45E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495214
PNG
(ALEXIDINE DIHYDROCHLORIDE | Alexidine.Dihydrochlor...)
Show SMILES Cl.Cl.CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC
Show InChI InChI=1S/C26H56N10.2ClH/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2;;/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36);2*1H
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n/an/a 2.51E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495210
PNG
(CHEMBL1488602)
Show SMILES COCCOCCn1c(CCCO)nc2ccccc12
Show InChI InChI=1S/C15H22N2O3/c1-19-11-12-20-10-8-17-14-6-3-2-5-13(14)16-15(17)7-4-9-18/h2-3,5-6,18H,4,7-12H2,1H3
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n/an/a 2.56E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM47844
PNG
(4-chloranyl-N-(1-methylbenzimidazol-5-yl)benzamide...)
Show SMILES Cn1cnc2cc(NC(=O)c3ccc(Cl)cc3)ccc12
Show InChI InChI=1S/C15H12ClN3O/c1-19-9-17-13-8-12(6-7-14(13)19)18-15(20)10-2-4-11(16)5-3-10/h2-9H,1H3,(H,18,20)
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n/an/a 2.76E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495211
PNG
(CHEMBL3105075)
Show SMILES C(\C=C\c1ccccc1)[N+]1(C\C=C\c2ccccc2)CCN(CC1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C35H37N2/c1-5-15-31(16-6-1)19-13-27-37(28-14-20-32-17-7-2-8-18-32)29-25-36(26-30-37)35(33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-24,35H,25-30H2/q+1/b19-13+,20-14+
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n/an/a 2.83E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495203
PNG
(CHEMBL1906723)
Show SMILES COc1ccc(cc1)C(=O)Cn1c(NCCO)nc2ccccc12
Show InChI InChI=1S/C18H19N3O3/c1-24-14-8-6-13(7-9-14)17(23)12-21-16-5-3-2-4-15(16)20-18(21)19-10-11-22/h2-9,22H,10-12H2,1H3,(H,19,20)
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n/an/a 2.88E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495207
PNG
(CHEMBL3105072)
Show SMILES Nc1ccc(F)c(c1)S(=O)(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H10F4N2O2S/c14-11-5-4-9(18)7-12(11)22(20,21)19-10-3-1-2-8(6-10)13(15,16)17/h1-7,19H,18H2
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n/an/a 2.98E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495211
PNG
(CHEMBL3105075)
Show SMILES C(\C=C\c1ccccc1)[N+]1(C\C=C\c2ccccc2)CCN(CC1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C35H37N2/c1-5-15-31(16-6-1)19-13-27-37(28-14-20-32-17-7-2-8-18-32)29-25-36(26-30-37)35(33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-24,35H,25-30H2/q+1/b19-13+,20-14+
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n/an/a 2.98E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495213
PNG
(CHEMBL3105071)
Show SMILES COc1ccccc1CNC(=O)[C@H](C)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H20N2O4S/c1-13(19-24(21,22)15-9-4-3-5-10-15)17(20)18-12-14-8-6-7-11-16(14)23-2/h3-11,13,19H,12H2,1-2H3,(H,18,20)/t13-/m0/s1
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n/an/a 2.99E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM47844
PNG
(4-chloranyl-N-(1-methylbenzimidazol-5-yl)benzamide...)
Show SMILES Cn1cnc2cc(NC(=O)c3ccc(Cl)cc3)ccc12
Show InChI InChI=1S/C15H12ClN3O/c1-19-9-17-13-8-12(6-7-14(13)19)18-15(20)10-2-4-11(16)5-3-10/h2-9H,1H3,(H,18,20)
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Article
PubMed
n/an/a 3.09E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495203
PNG
(CHEMBL1906723)
Show SMILES COc1ccc(cc1)C(=O)Cn1c(NCCO)nc2ccccc12
Show InChI InChI=1S/C18H19N3O3/c1-24-14-8-6-13(7-9-14)17(23)12-21-16-5-3-2-4-15(16)20-18(21)19-10-11-22/h2-9,22H,10-12H2,1H3,(H,19,20)
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n/an/a 4.09E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495204
PNG
(CHEMBL1478361)
Show SMILES COc1ccc(cc1)N(CC(=O)NCc1ccco1)S(C)(=O)=O
Show InChI InChI=1S/C15H18N2O5S/c1-21-13-7-5-12(6-8-13)17(23(2,19)20)11-15(18)16-10-14-4-3-9-22-14/h3-9H,10-11H2,1-2H3,(H,16,18)
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n/an/a 6.19E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495209
PNG
(CHEMBL1732790)
Show SMILES OCCCc1nc2ccccc2n1CCOc1ccccc1
Show InChI InChI=1S/C18H20N2O2/c21-13-6-11-18-19-16-9-4-5-10-17(16)20(18)12-14-22-15-7-2-1-3-8-15/h1-5,7-10,21H,6,11-14H2
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n/an/a 7.45E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495208
PNG
(CHEMBL1392147)
Show SMILES CCOc1ccc(cc1C)S(=O)(=O)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C17H19NO5S/c1-3-21-15-7-5-14(8-12(15)2)24(19,20)18-10-13-4-6-16-17(9-13)23-11-22-16/h4-9,18H,3,10-11H2,1-2H3
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n/an/a 7.67E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495210
PNG
(CHEMBL1488602)
Show SMILES COCCOCCn1c(CCCO)nc2ccccc12
Show InChI InChI=1S/C15H22N2O3/c1-19-11-12-20-10-8-17-14-6-3-2-5-13(14)16-15(17)7-4-9-18/h2-3,5-6,18H,4,7-12H2,1H3
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n/an/a 1.86E+5n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495207
PNG
(CHEMBL3105072)
Show SMILES Nc1ccc(F)c(c1)S(=O)(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H10F4N2O2S/c14-11-5-4-9(18)7-12(11)22(20,21)19-10-3-1-2-8(6-10)13(15,16)17/h1-7,19H,18H2
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n/an/a>2.00E+5n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495212
PNG
(CHEMBL1876821)
Show SMILES CN(CC(=O)NC1CCCC1)S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C14H19ClN2O3S/c1-17(10-14(18)16-12-6-2-3-7-12)21(19,20)13-8-4-5-11(15)9-13/h4-5,8-9,12H,2-3,6-7,10H2,1H3,(H,16,18)
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n/an/a>2.00E+5n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495209
PNG
(CHEMBL1732790)
Show SMILES OCCCc1nc2ccccc2n1CCOc1ccccc1
Show InChI InChI=1S/C18H20N2O2/c21-13-6-11-18-19-16-9-4-5-10-17(16)20(18)12-14-22-15-7-2-1-3-8-15/h1-5,7-10,21H,6,11-14H2
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n/an/a>2.00E+5n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495213
PNG
(CHEMBL3105071)
Show SMILES COc1ccccc1CNC(=O)[C@H](C)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H20N2O4S/c1-13(19-24(21,22)15-9-4-3-5-10-15)17(20)18-12-14-8-6-7-11-16(14)23-2/h3-11,13,19H,12H2,1-2H3,(H,18,20)/t13-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495208
PNG
(CHEMBL1392147)
Show SMILES CCOc1ccc(cc1C)S(=O)(=O)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C17H19NO5S/c1-3-21-15-7-5-14(8-12(15)2)24(19,20)18-10-13-4-6-16-17(9-13)23-11-22-16/h4-9,18H,3,10-11H2,1-2H3
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n/an/a>2.00E+5n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM154573
PNG
(8-(trifluoromethyl)-9H-purin-6-amine (4) | jm5b014...)
Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F
Show InChI InChI=1S/C6H4F3N5/c7-6(8,9)5-13-2-3(10)11-1-12-4(2)14-5/h1H,(H3,10,11,12,13,14)
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n/an/an/a 2.13E+4n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate by SPR analysis


Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%