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PubMed code 34408808

Compile data set for download or QSAR
Found 72 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
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476986
PNG
(Inhibitor 17 of SARS-CoV-2 Mpro | Inhibitor 7 of S...)
Show SMILES FC(F)(F)CCOc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C23H16ClF3N4O4/c24-15-6-13(7-17(9-15)35-5-3-23(25,26)27)18-8-14(19-11-29-22(34)30-20(19)32)12-31(21(18)33)16-2-1-4-28-10-16/h1-2,4,6-12H,3,5H2,(H2,29,30,32,34)
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n/an/a 25n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476986
PNG
(Inhibitor 17 of SARS-CoV-2 Mpro | Inhibitor 7 of S...)
Show SMILES FC(F)(F)CCOc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C23H16ClF3N4O4/c24-15-6-13(7-17(9-15)35-5-3-23(25,26)27)18-8-14(19-11-29-22(34)30-20(19)32)12-31(21(18)33)16-2-1-4-28-10-16/h1-2,4,6-12H,3,5H2,(H2,29,30,32,34)
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n/an/a 25n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476992
PNG
(Inhibitor 12 of SARS-CoV-2 Mpro)
Show SMILES Clc1sccc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C25H16Cl2N4O4S/c26-17-6-15(7-19(9-17)35-13-14-3-5-36-22(14)27)20-8-16(21-11-29-25(34)30-23(21)32)12-31(24(20)33)18-2-1-4-28-10-18/h1-12H,13H2,(H2,29,30,32,34)
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n/an/a 27n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476992
PNG
(Inhibitor 12 of SARS-CoV-2 Mpro)
Show SMILES Clc1sccc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C25H16Cl2N4O4S/c26-17-6-15(7-19(9-17)35-13-14-3-5-36-22(14)27)20-8-16(21-11-29-25(34)30-23(21)32)12-31(24(20)33)18-2-1-4-28-10-18/h1-12H,13H2,(H2,29,30,32,34)
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n/an/a 27n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476998
PNG
(Inhibitor 18 of SARS-CoV-2 Mpro)
Show SMILES Fc1c(Cl)cc(cc1OCc1ccccc1Cl)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C27H17Cl2FN4O4/c28-21-6-2-1-4-15(21)14-38-23-10-16(9-22(29)24(23)30)19-8-17(20-12-32-27(37)33-25(20)35)13-34(26(19)36)18-5-3-7-31-11-18/h1-13H,14H2,(H2,32,33,35,37)
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n/an/a 28n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476998
PNG
(Inhibitor 18 of SARS-CoV-2 Mpro)
Show SMILES Fc1c(Cl)cc(cc1OCc1ccccc1Cl)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C27H17Cl2FN4O4/c28-21-6-2-1-4-15(21)14-38-23-10-16(9-22(29)24(23)30)19-8-17(20-12-32-27(37)33-25(20)35)13-34(26(19)36)18-5-3-7-31-11-18/h1-13H,14H2,(H2,32,33,35,37)
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n/an/a 28n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476984
PNG
(Inhibitor 16 of SARS-CoV-2 Mpro | Inhibitor 6 of S...)
Show SMILES Clc1cc(OCC2CC2)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C24H19ClN4O4/c25-17-6-15(7-19(9-17)33-13-14-3-4-14)20-8-16(21-11-27-24(32)28-22(21)30)12-29(23(20)31)18-2-1-5-26-10-18/h1-2,5-12,14H,3-4,13H2,(H2,27,28,30,32)
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n/an/a 37n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476984
PNG
(Inhibitor 16 of SARS-CoV-2 Mpro | Inhibitor 6 of S...)
Show SMILES Clc1cc(OCC2CC2)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C24H19ClN4O4/c25-17-6-15(7-19(9-17)33-13-14-3-4-14)20-8-16(21-11-27-24(32)28-22(21)30)12-29(23(20)31)18-2-1-5-26-10-18/h1-2,5-12,14H,3-4,13H2,(H2,27,28,30,32)
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n/an/a 37n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476995
PNG
(Inhibitor 15 of SARS-CoV-2 Mpro)
Show SMILES FC(F)(F)c1ncsc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C25H15ClF3N5O4S/c26-15-4-13(5-17(7-15)38-11-20-21(25(27,28)29)32-12-39-20)18-6-14(19-9-31-24(37)33-22(19)35)10-34(23(18)36)16-2-1-3-30-8-16/h1-10,12H,11H2,(H2,31,33,35,37)
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n/an/a 38n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476995
PNG
(Inhibitor 15 of SARS-CoV-2 Mpro)
Show SMILES FC(F)(F)c1ncsc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C25H15ClF3N5O4S/c26-15-4-13(5-17(7-15)38-11-20-21(25(27,28)29)32-12-39-20)18-6-14(19-9-31-24(37)33-22(19)35)10-34(23(18)36)16-2-1-3-30-8-16/h1-10,12H,11H2,(H2,31,33,35,37)
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n/an/a 38n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476993
PNG
(Inhibitor 13 of SARS-CoV-2 Mpro)
Show SMILES Cc1scnc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C25H18ClN5O4S/c1-14-22(29-13-36-14)12-35-19-6-15(5-17(26)8-19)20-7-16(21-10-28-25(34)30-23(21)32)11-31(24(20)33)18-3-2-4-27-9-18/h2-11,13H,12H2,1H3,(H2,28,30,32,34)
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n/an/a 42n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476993
PNG
(Inhibitor 13 of SARS-CoV-2 Mpro)
Show SMILES Cc1scnc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C25H18ClN5O4S/c1-14-22(29-13-36-14)12-35-19-6-15(5-17(26)8-19)20-7-16(21-10-28-25(34)30-23(21)32)11-31(24(20)33)18-3-2-4-27-9-18/h2-11,13H,12H2,1H3,(H2,28,30,32,34)
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n/an/a 42n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476999
PNG
(Inhibitor 19 of SARS-CoV-2 Mpro)
Show SMILES Cn1cc(-c2cc(-c3cc(Cl)c(F)c(OCc4ccccc4Cl)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C28H19Cl2FN4O4/c1-34-14-21(26(36)33-28(34)38)18-9-20(27(37)35(13-18)19-6-4-8-32-12-19)17-10-23(30)25(31)24(11-17)39-15-16-5-2-3-7-22(16)29/h2-14H,15H2,1H3,(H,33,36,38)
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n/an/a 44n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476999
PNG
(Inhibitor 19 of SARS-CoV-2 Mpro)
Show SMILES Cn1cc(-c2cc(-c3cc(Cl)c(F)c(OCc4ccccc4Cl)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C28H19Cl2FN4O4/c1-34-14-21(26(36)33-28(34)38)18-9-20(27(37)35(13-18)19-6-4-8-32-12-19)17-10-23(30)25(31)24(11-17)39-15-16-5-2-3-7-22(16)29/h2-14H,15H2,1H3,(H,33,36,38)
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n/an/a 44n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476986
PNG
(Inhibitor 17 of SARS-CoV-2 Mpro | Inhibitor 7 of S...)
Show SMILES FC(F)(F)CCOc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C23H16ClF3N4O4/c24-15-6-13(7-17(9-15)35-5-3-23(25,26)27)18-8-14(19-11-29-22(34)30-20(19)32)12-31(21(18)33)16-2-1-4-28-10-16/h1-2,4,6-12H,3,5H2,(H2,29,30,32,34)
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n/an/a 59n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM484209
PNG
(Inhibitor 17 of SARS-CoV-2 Mpro)
Show SMILES Cn1cc(-c2cc(-c3cc(Cl)cc(OCCC(F)(F)F)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C24H18ClF3N4O4/c1-31-13-20(21(33)30-23(31)35)15-9-19(22(34)32(12-15)17-3-2-5-29-11-17)14-7-16(25)10-18(8-14)36-6-4-24(26,27)28/h2-3,5,7-13H,4,6H2,1H3,(H,30,33,35)
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n/an/a 59n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM477001
PNG
(Inhibitor 21 of SARS-CoV-2 Mpro)
Show SMILES Cn1cc(-c2cc(-c3cc(Cl)cc(OCc4scnc4C(F)(F)F)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C26H17ClF3N5O4S/c1-34-11-20(23(36)33-25(34)38)15-7-19(24(37)35(10-15)17-3-2-4-31-9-17)14-5-16(27)8-18(6-14)39-12-21-22(26(28,29)30)32-13-40-21/h2-11,13H,12H2,1H3,(H,33,36,38)
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n/an/a 61n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM484213
PNG
(Inhibitor 21 of SARS-CoV-2 Mpro)
Show SMILES Cn1cc(-c2cc(-c3cc(Cl)c(F)c(OCc4scnc4C(F)(F)F)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C26H16ClF4N5O4S/c1-35-10-17(23(37)34-25(35)39)14-5-16(24(38)36(9-14)15-3-2-4-32-8-15)13-6-18(27)21(28)19(7-13)40-11-20-22(26(29,30)31)33-12-41-20/h2-10,12H,11H2,1H3,(H,34,37,39)
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n/an/a 61n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476984
PNG
(Inhibitor 16 of SARS-CoV-2 Mpro | Inhibitor 6 of S...)
Show SMILES Clc1cc(OCC2CC2)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C24H19ClN4O4/c25-17-6-15(7-19(9-17)33-13-14-3-4-14)20-8-16(21-11-27-24(32)28-22(21)30)12-29(23(20)31)18-2-1-5-26-10-18/h1-2,5-12,14H,3-4,13H2,(H2,27,28,30,32)
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n/an/a 61n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM484208
PNG
(Inhibitor 16 of SARS-CoV-2 Mpro)
Show SMILES Cn1cc(-c2cc(-c3cc(Cl)cc(OCC4CC4)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H21ClN4O4/c1-29-13-22(23(31)28-25(29)33)17-9-21(24(32)30(12-17)19-3-2-6-27-11-19)16-7-18(26)10-20(8-16)34-14-15-4-5-15/h2-3,6-13,15H,4-5,14H2,1H3,(H,28,31,33)
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n/an/a 61n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476988
PNG
(Inhibitor 9 of SARS-CoV-2 Mpro)
Show SMILES Cc1ocnc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N
Show InChI InChI=1S/C28H19ClN4O3/c1-18-27(32-17-36-18)16-35-24-10-20(9-22(29)12-24)26-11-21(25-7-3-2-5-19(25)13-30)15-33(28(26)34)23-6-4-8-31-14-23/h2-12,14-15,17H,16H2,1H3
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n/an/a 83n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476988
PNG
(Inhibitor 9 of SARS-CoV-2 Mpro)
Show SMILES Cc1ocnc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N
Show InChI InChI=1S/C28H19ClN4O3/c1-18-27(32-17-36-18)16-35-24-10-20(9-22(29)12-24)26-11-21(25-7-3-2-5-19(25)13-30)15-33(28(26)34)23-6-4-8-31-14-23/h2-12,14-15,17H,16H2,1H3
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n/an/a 83n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476990
PNG
(Inhibitor 10 of SARS-CoV-2 Mpro)
Show SMILES Cc1ocnc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C25H18ClN5O5/c1-14-22(29-13-36-14)12-35-19-6-15(5-17(26)8-19)20-7-16(21-10-28-25(34)30-23(21)32)11-31(24(20)33)18-3-2-4-27-9-18/h2-11,13H,12H2,1H3,(H2,28,30,32,34)
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n/an/a 85n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476990
PNG
(Inhibitor 10 of SARS-CoV-2 Mpro)
Show SMILES Cc1ocnc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C25H18ClN5O5/c1-14-22(29-13-36-14)12-35-19-6-15(5-17(26)8-19)20-7-16(21-10-28-25(34)30-23(21)32)11-31(24(20)33)18-3-2-4-27-9-18/h2-11,13H,12H2,1H3,(H2,28,30,32,34)
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n/an/a 85n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476994
PNG
(Inhibitor 14 of SARS-CoV-2 Mpro)
Show SMILES FC(F)(F)c1ncoc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C25H15ClF3N5O5/c26-15-4-13(5-17(7-15)38-11-20-21(25(27,28)29)32-12-39-20)18-6-14(19-9-31-24(37)33-22(19)35)10-34(23(18)36)16-2-1-3-30-8-16/h1-10,12H,11H2,(H2,31,33,35,37)
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n/an/a 105n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476994
PNG
(Inhibitor 14 of SARS-CoV-2 Mpro)
Show SMILES FC(F)(F)c1ncoc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C25H15ClF3N5O5/c26-15-4-13(5-17(7-15)38-11-20-21(25(27,28)29)32-12-39-20)18-6-14(19-9-31-24(37)33-22(19)35)10-34(23(18)36)16-2-1-3-30-8-16/h1-10,12H,11H2,(H2,31,33,35,37)
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n/an/a 105n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476981
PNG
(Inhibitor 4 of SARS-CoV-2 Mpro)
Show SMILES FC(F)(F)CCOc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N
Show InChI InChI=1S/C26H17ClF3N3O2/c27-20-10-18(11-22(13-20)35-9-7-26(28,29)30)24-12-19(23-6-2-1-4-17(23)14-31)16-33(25(24)34)21-5-3-8-32-15-21/h1-6,8,10-13,15-16H,7,9H2
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n/an/a 120n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476982
PNG
(Inhibitor 5 of SARS-CoV-2 Mpro)
Show SMILES CCCOc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C23H19ClN4O4/c1-2-6-32-18-8-14(7-16(24)10-18)19-9-15(20-12-26-23(31)27-21(20)29)13-28(22(19)30)17-4-3-5-25-11-17/h3-5,7-13H,2,6H2,1H3,(H2,26,27,29,31)
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n/an/a 120n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476981
PNG
(Inhibitor 4 of SARS-CoV-2 Mpro)
Show SMILES FC(F)(F)CCOc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N
Show InChI InChI=1S/C26H17ClF3N3O2/c27-20-10-18(11-22(13-20)35-9-7-26(28,29)30)24-12-19(23-6-2-1-4-17(23)14-31)16-33(25(24)34)21-5-3-8-32-15-21/h1-6,8,10-13,15-16H,7,9H2
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n/an/a 120n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476982
PNG
(Inhibitor 5 of SARS-CoV-2 Mpro)
Show SMILES CCCOc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C23H19ClN4O4/c1-2-6-32-18-8-14(7-16(24)10-18)19-9-15(20-12-26-23(31)27-21(20)29)13-28(22(19)30)17-4-3-5-25-11-17/h3-5,7-13H,2,6H2,1H3,(H2,26,27,29,31)
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n/an/a 120n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM477000
PNG
(Inhibitor 20 of SARS-CoV-2 Mpro)
Show SMILES Cn1cc(-c2cc(-c3cc(Cl)cc(OCc4ocnc4C(F)(F)F)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C26H17ClF3N5O5/c1-34-11-20(23(36)33-25(34)38)15-7-19(24(37)35(10-15)17-3-2-4-31-9-17)14-5-16(27)8-18(6-14)39-12-21-22(26(28,29)30)32-13-40-21/h2-11,13H,12H2,1H3,(H,33,36,38)
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n/an/a 130n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM484212
PNG
(Inhibitor 20 of SARS-CoV-2 Mpro)
Show SMILES Cn1cc(-c2cc(-c3cc(Cl)c(F)c(OCc4ocnc4C(F)(F)F)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C26H16ClF4N5O5/c1-35-10-17(23(37)34-25(35)39)14-5-16(24(38)36(9-14)15-3-2-4-32-8-15)13-6-18(27)21(28)19(7-13)40-11-20-22(26(29,30)31)33-12-41-20/h2-10,12H,11H2,1H3,(H,34,37,39)
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n/an/a 130n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476991
PNG
(Inhibitor 11 of SARS-CoV-2 Mpro)
Show SMILES Cc1ncoc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C25H18ClN5O5/c1-14-22(36-13-29-14)12-35-19-6-15(5-17(26)8-19)20-7-16(21-10-28-25(34)30-23(21)32)11-31(24(20)33)18-3-2-4-27-9-18/h2-11,13H,12H2,1H3,(H2,28,30,32,34)
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n/an/a 131n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476991
PNG
(Inhibitor 11 of SARS-CoV-2 Mpro)
Show SMILES Cc1ncoc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C25H18ClN5O5/c1-14-22(36-13-29-14)12-35-19-6-15(5-17(26)8-19)20-7-16(21-10-28-25(34)30-23(21)32)11-31(24(20)33)18-3-2-4-27-9-18/h2-11,13H,12H2,1H3,(H2,28,30,32,34)
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n/an/a 131n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476977
PNG
(Inhibitor 2 of SARS-CoV-2 Mpro)
Show SMILES CCCOc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N
Show InChI InChI=1S/C26H20ClN3O2/c1-2-10-32-23-12-19(11-21(27)14-23)25-13-20(24-8-4-3-6-18(24)15-28)17-30(26(25)31)22-7-5-9-29-16-22/h3-9,11-14,16-17H,2,10H2,1H3
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n/an/a 140n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476977
PNG
(Inhibitor 2 of SARS-CoV-2 Mpro)
Show SMILES CCCOc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N
Show InChI InChI=1S/C26H20ClN3O2/c1-2-10-32-23-12-19(11-21(27)14-23)25-13-20(24-8-4-3-6-18(24)15-28)17-30(26(25)31)22-7-5-9-29-16-22/h3-9,11-14,16-17H,2,10H2,1H3
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n/an/a 140n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476978
PNG
(Inhibitor 3 of SARS-CoV-2 Mpro)
Show SMILES Clc1cc(OCC2CC2)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N
Show InChI InChI=1S/C27H20ClN3O2/c28-22-10-20(11-24(13-22)33-17-18-7-8-18)26-12-21(25-6-2-1-4-19(25)14-29)16-31(27(26)32)23-5-3-9-30-15-23/h1-6,9-13,15-16,18H,7-8,17H2
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n/an/a 170n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476978
PNG
(Inhibitor 3 of SARS-CoV-2 Mpro)
Show SMILES Clc1cc(OCC2CC2)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N
Show InChI InChI=1S/C27H20ClN3O2/c28-22-10-20(11-24(13-22)33-17-18-7-8-18)26-12-21(25-6-2-1-4-19(25)14-29)16-31(27(26)32)23-5-3-9-30-15-23/h1-6,9-13,15-16,18H,7-8,17H2
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n/an/a 170n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50184410
PNG
(CHEBI:71013 | E-2007 | E2007 | ER-155055-90 | Fyco...)
Show SMILES O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N
Show InChI InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H
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n/an/a 175n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476987
PNG
(Inhibitor 8 of SARS-CoV-2 Mpro)
Show SMILES Clc1cc(OCC2CCCC2)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N
Show InChI InChI=1S/C29H24ClN3O2/c30-24-12-22(13-26(15-24)35-19-20-6-1-2-7-20)28-14-23(27-10-4-3-8-21(27)16-31)18-33(29(28)34)25-9-5-11-32-17-25/h3-5,8-15,17-18,20H,1-2,6-7,19H2
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n/an/a 328n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476987
PNG
(Inhibitor 8 of SARS-CoV-2 Mpro)
Show SMILES Clc1cc(OCC2CCCC2)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N
Show InChI InChI=1S/C29H24ClN3O2/c30-24-12-22(13-26(15-24)35-19-20-6-1-2-7-20)28-14-23(27-10-4-3-8-21(27)16-31)18-33(29(28)34)25-9-5-11-32-17-25/h3-5,8-15,17-18,20H,1-2,6-7,19H2
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n/an/a 328n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50184410
PNG
(CHEBI:71013 | E-2007 | E2007 | ER-155055-90 | Fyco...)
Show SMILES O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N
Show InChI InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H
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n/an/a 1.75E+5n/an/an/an/an/an/a



Yale University



Assay Description
Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476978
PNG
(Inhibitor 3 of SARS-CoV-2 Mpro)
Show SMILES Clc1cc(OCC2CC2)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N
Show InChI InChI=1S/C27H20ClN3O2/c28-22-10-20(11-24(13-22)33-17-18-7-8-18)26-12-21(25-6-2-1-4-19(25)14-29)16-31(27(26)32)23-5-3-9-30-15-23/h1-6,9-13,15-16,18H,7-8,17H2
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n/an/an/an/a 1.76E+3n/an/an/an/a



Yale University



Assay Description
These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476988
PNG
(Inhibitor 9 of SARS-CoV-2 Mpro)
Show SMILES Cc1ocnc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N
Show InChI InChI=1S/C28H19ClN4O3/c1-18-27(32-17-36-18)16-35-24-10-20(9-22(29)12-24)26-11-21(25-7-3-2-5-19(25)13-30)15-33(28(26)34)23-6-4-8-31-14-23/h2-12,14-15,17H,16H2,1H3
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n/an/an/an/a 730n/an/an/an/a



Yale University



Assay Description
These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476986
PNG
(Inhibitor 17 of SARS-CoV-2 Mpro | Inhibitor 7 of S...)
Show SMILES FC(F)(F)CCOc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C23H16ClF3N4O4/c24-15-6-13(7-17(9-15)35-5-3-23(25,26)27)18-8-14(19-11-29-22(34)30-20(19)32)12-31(21(18)33)16-2-1-4-28-10-16/h1-2,4,6-12H,3,5H2,(H2,29,30,32,34)
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n/an/an/an/a 820n/an/an/an/a



Yale University



Assay Description
These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM477001
PNG
(Inhibitor 21 of SARS-CoV-2 Mpro)
Show SMILES Cn1cc(-c2cc(-c3cc(Cl)cc(OCc4scnc4C(F)(F)F)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C26H17ClF3N5O4S/c1-34-11-20(23(36)33-25(34)38)15-7-19(24(37)35(10-15)17-3-2-4-31-9-17)14-5-16(27)8-18(6-14)39-12-21-22(26(28,29)30)32-13-40-21/h2-11,13H,12H2,1H3,(H,33,36,38)
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n/an/an/an/a 1.08E+3n/an/an/an/a



Yale University



Assay Description
These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476988
PNG
(Inhibitor 9 of SARS-CoV-2 Mpro)
Show SMILES Cc1ocnc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N
Show InChI InChI=1S/C28H19ClN4O3/c1-18-27(32-17-36-18)16-35-24-10-20(9-22(29)12-24)26-11-21(25-7-3-2-5-19(25)13-30)15-33(28(26)34)23-6-4-8-31-14-23/h2-12,14-15,17H,16H2,1H3
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n/an/an/an/a 1.70E+3n/an/an/an/a



Yale University



Assay Description
These assays are from various references.


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476981
PNG
(Inhibitor 4 of SARS-CoV-2 Mpro)
Show SMILES FC(F)(F)CCOc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N
Show InChI InChI=1S/C26H17ClF3N3O2/c27-20-10-18(11-22(13-20)35-9-7-26(28,29)30)24-12-19(23-6-2-1-4-17(23)14-31)16-33(25(24)34)21-5-3-8-32-15-21/h1-6,8,10-13,15-16H,7,9H2
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n/an/an/an/a 1.20E+3n/an/an/an/a



Yale University



Assay Description
These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476998
PNG
(Inhibitor 18 of SARS-CoV-2 Mpro)
Show SMILES Fc1c(Cl)cc(cc1OCc1ccccc1Cl)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C27H17Cl2FN4O4/c28-21-6-2-1-4-15(21)14-38-23-10-16(9-22(29)24(23)30)19-8-17(20-12-32-27(37)33-25(20)35)13-34(26(19)36)18-5-3-7-31-11-18/h1-13H,14H2,(H2,32,33,35,37)
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n/an/an/an/a 3.20E+3n/an/an/an/a



Yale University



Assay Description
These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476998
PNG
(Inhibitor 18 of SARS-CoV-2 Mpro)
Show SMILES Fc1c(Cl)cc(cc1OCc1ccccc1Cl)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C27H17Cl2FN4O4/c28-21-6-2-1-4-15(21)14-38-23-10-16(9-22(29)24(23)30)19-8-17(20-12-32-27(37)33-25(20)35)13-34(26(19)36)18-5-3-7-31-11-18/h1-13H,14H2,(H2,32,33,35,37)
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n/an/an/an/a 1.00E+3n/an/an/an/a



Yale University



Assay Description
These assays are from various references.


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476977
PNG
(Inhibitor 2 of SARS-CoV-2 Mpro)
Show SMILES CCCOc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N
Show InChI InChI=1S/C26H20ClN3O2/c1-2-10-32-23-12-19(11-21(27)14-23)25-13-20(24-8-4-3-6-18(24)15-28)17-30(26(25)31)22-7-5-9-29-16-22/h3-9,11-14,16-17H,2,10H2,1H3
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n/an/an/an/a 1.51E+3n/an/an/an/a



Yale University



Assay Description
These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM484208
PNG
(Inhibitor 16 of SARS-CoV-2 Mpro)
Show SMILES Cn1cc(-c2cc(-c3cc(Cl)cc(OCC4CC4)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H21ClN4O4/c1-29-13-22(23(31)28-25(29)33)17-9-21(24(32)30(12-17)19-3-2-6-27-11-19)16-7-18(26)10-20(8-16)34-14-15-4-5-15/h2-3,6-13,15H,4-5,14H2,1H3,(H,28,31,33)
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n/an/an/an/a 530n/an/an/an/a



Yale University



Assay Description
These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476999
PNG
(Inhibitor 19 of SARS-CoV-2 Mpro)
Show SMILES Cn1cc(-c2cc(-c3cc(Cl)c(F)c(OCc4ccccc4Cl)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C28H19Cl2FN4O4/c1-34-14-21(26(36)33-28(34)38)18-9-20(27(37)35(13-18)19-6-4-8-32-12-19)17-10-23(30)25(31)24(11-17)39-15-16-5-2-3-7-22(16)29/h2-14H,15H2,1H3,(H,33,36,38)
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n/an/an/an/a 175n/an/an/an/a



Yale University



Assay Description
These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM429505
PNG
(Remdesivir | med.21724, Compound 178)
Show SMILES CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)c1ccc2c(N)ncnn12)Oc1ccccc1
Show InChI InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1
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n/an/an/an/a 590n/an/an/an/a



Yale University



Assay Description
These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM484209
PNG
(Inhibitor 17 of SARS-CoV-2 Mpro)
Show SMILES Cn1cc(-c2cc(-c3cc(Cl)cc(OCCC(F)(F)F)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C24H18ClF3N4O4/c1-31-13-20(21(33)30-23(31)35)15-9-19(22(34)32(12-15)17-3-2-5-29-11-17)14-7-16(25)10-18(8-14)36-6-4-24(26,27)28/h2-3,5,7-13H,4,6H2,1H3,(H,30,33,35)
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n/an/an/an/a 820n/an/an/an/a



Yale University



Assay Description
These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476993
PNG
(Inhibitor 13 of SARS-CoV-2 Mpro)
Show SMILES Cc1scnc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C25H18ClN5O4S/c1-14-22(29-13-36-14)12-35-19-6-15(5-17(26)8-19)20-7-16(21-10-28-25(34)30-23(21)32)11-31(24(20)33)18-3-2-4-27-9-18/h2-11,13H,12H2,1H3,(H2,28,30,32,34)
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n/an/an/an/a>4.00E+4n/an/an/an/a



Yale University



Assay Description
These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476984
PNG
(Inhibitor 16 of SARS-CoV-2 Mpro | Inhibitor 6 of S...)
Show SMILES Clc1cc(OCC2CC2)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C24H19ClN4O4/c25-17-6-15(7-19(9-17)33-13-14-3-4-14)20-8-16(21-11-27-24(32)28-22(21)30)12-29(23(20)31)18-2-1-5-26-10-18/h1-2,5-12,14H,3-4,13H2,(H2,27,28,30,32)
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n/an/an/an/a 530n/an/an/an/a



Yale University



Assay Description
These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476978
PNG
(Inhibitor 3 of SARS-CoV-2 Mpro)
Show SMILES Clc1cc(OCC2CC2)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N
Show InChI InChI=1S/C27H20ClN3O2/c28-22-10-20(11-24(13-22)33-17-18-7-8-18)26-12-21(25-6-2-1-4-19(25)14-29)16-31(27(26)32)23-5-3-9-30-15-23/h1-6,9-13,15-16,18H,7-8,17H2
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n/an/an/an/a 980n/an/an/an/a



Yale University



Assay Description
These assays are from various references.


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476988
PNG
(Inhibitor 9 of SARS-CoV-2 Mpro)
Show SMILES Cc1ocnc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N
Show InChI InChI=1S/C28H19ClN4O3/c1-18-27(32-17-36-18)16-35-24-10-20(9-22(29)12-24)26-11-21(25-7-3-2-5-19(25)13-30)15-33(28(26)34)23-6-4-8-31-14-23/h2-12,14-15,17H,16H2,1H3
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n/an/an/an/a 730n/an/an/an/a



Yale University



Assay Description
These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476993
PNG
(Inhibitor 13 of SARS-CoV-2 Mpro)
Show SMILES Cc1scnc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C25H18ClN5O4S/c1-14-22(29-13-36-14)12-35-19-6-15(5-17(26)8-19)20-7-16(21-10-28-25(34)30-23(21)32)11-31(24(20)33)18-3-2-4-27-9-18/h2-11,13H,12H2,1H3,(H2,28,30,32,34)
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n/an/an/an/a>4.00E+4n/an/an/an/a



Yale University



Assay Description
These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476981
PNG
(Inhibitor 4 of SARS-CoV-2 Mpro)
Show SMILES FC(F)(F)CCOc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N
Show InChI InChI=1S/C26H17ClF3N3O2/c27-20-10-18(11-22(13-20)35-9-7-26(28,29)30)24-12-19(23-6-2-1-4-17(23)14-31)16-33(25(24)34)21-5-3-8-32-15-21/h1-6,8,10-13,15-16H,7,9H2
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n/an/an/an/a 1.20E+3n/an/an/an/a



Yale University



Assay Description
These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476998
PNG
(Inhibitor 18 of SARS-CoV-2 Mpro)
Show SMILES Fc1c(Cl)cc(cc1OCc1ccccc1Cl)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C27H17Cl2FN4O4/c28-21-6-2-1-4-15(21)14-38-23-10-16(9-22(29)24(23)30)19-8-17(20-12-32-27(37)33-25(20)35)13-34(26(19)36)18-5-3-7-31-11-18/h1-13H,14H2,(H2,32,33,35,37)
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n/an/an/an/a 3.20E+3n/an/an/an/a



Yale University



Assay Description
These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476981
PNG
(Inhibitor 4 of SARS-CoV-2 Mpro)
Show SMILES FC(F)(F)CCOc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N
Show InChI InChI=1S/C26H17ClF3N3O2/c27-20-10-18(11-22(13-20)35-9-7-26(28,29)30)24-12-19(23-6-2-1-4-17(23)14-31)16-33(25(24)34)21-5-3-8-32-15-21/h1-6,8,10-13,15-16H,7,9H2
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n/an/an/an/a 1.10E+3n/an/an/an/a



Yale University



Assay Description
These assays are from various references.


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476999
PNG
(Inhibitor 19 of SARS-CoV-2 Mpro)
Show SMILES Cn1cc(-c2cc(-c3cc(Cl)c(F)c(OCc4ccccc4Cl)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C28H19Cl2FN4O4/c1-34-14-21(26(36)33-28(34)38)18-9-20(27(37)35(13-18)19-6-4-8-32-12-19)17-10-23(30)25(31)24(11-17)39-15-16-5-2-3-7-22(16)29/h2-14H,15H2,1H3,(H,33,36,38)
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n/an/an/an/a 80n/an/an/an/a



Yale University



Assay Description
These assays are from various references.


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM484213
PNG
(Inhibitor 21 of SARS-CoV-2 Mpro)
Show SMILES Cn1cc(-c2cc(-c3cc(Cl)c(F)c(OCc4scnc4C(F)(F)F)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C26H16ClF4N5O4S/c1-35-10-17(23(37)34-25(35)39)14-5-16(24(38)36(9-14)15-3-2-4-32-8-15)13-6-18(27)21(28)19(7-13)40-11-20-22(26(29,30)31)33-12-41-20/h2-10,12H,11H2,1H3,(H,34,37,39)
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n/an/an/an/a 1.08E+3n/an/an/an/a



Yale University



Assay Description
These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM429505
PNG
(Remdesivir | med.21724, Compound 178)
Show SMILES CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)c1ccc2c(N)ncnn12)Oc1ccccc1
Show InChI InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1
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n/an/an/an/a 590n/an/an/an/a



Yale University



Assay Description
These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476999
PNG
(Inhibitor 19 of SARS-CoV-2 Mpro)
Show SMILES Cn1cc(-c2cc(-c3cc(Cl)c(F)c(OCc4ccccc4Cl)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C28H19Cl2FN4O4/c1-34-14-21(26(36)33-28(34)38)18-9-20(27(37)35(13-18)19-6-4-8-32-12-19)17-10-23(30)25(31)24(11-17)39-15-16-5-2-3-7-22(16)29/h2-14H,15H2,1H3,(H,33,36,38)
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n/an/an/an/a 175n/an/an/an/a



Yale University



Assay Description
These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM429505
PNG
(Remdesivir | med.21724, Compound 178)
Show SMILES CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)c1ccc2c(N)ncnn12)Oc1ccccc1
Show InChI InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1
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n/an/an/an/a 770n/an/an/an/a



Yale University



Assay Description
These assays are from various references.


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476977
PNG
(Inhibitor 2 of SARS-CoV-2 Mpro)
Show SMILES CCCOc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N
Show InChI InChI=1S/C26H20ClN3O2/c1-2-10-32-23-12-19(11-21(27)14-23)25-13-20(24-8-4-3-6-18(24)15-28)17-30(26(25)31)22-7-5-9-29-16-22/h3-9,11-14,16-17H,2,10H2,1H3
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n/an/an/an/a 1.51E+3n/an/an/an/a



Yale University



Assay Description
These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476977
PNG
(Inhibitor 2 of SARS-CoV-2 Mpro)
Show SMILES CCCOc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N
Show InChI InChI=1S/C26H20ClN3O2/c1-2-10-32-23-12-19(11-21(27)14-23)25-13-20(24-8-4-3-6-18(24)15-28)17-30(26(25)31)22-7-5-9-29-16-22/h3-9,11-14,16-17H,2,10H2,1H3
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n/an/an/an/a 1.50E+3n/an/an/an/a



Yale University



Assay Description
These assays are from various references.


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM476978
PNG
(Inhibitor 3 of SARS-CoV-2 Mpro)
Show SMILES Clc1cc(OCC2CC2)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N
Show InChI InChI=1S/C27H20ClN3O2/c28-22-10-20(11-24(13-22)33-17-18-7-8-18)26-12-21(25-6-2-1-4-19(25)14-29)16-31(27(26)32)23-5-3-9-30-15-23/h1-6,9-13,15-16,18H,7-8,17H2
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n/an/an/an/a 1.76E+3n/an/an/an/a



Yale University



Assay Description
These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM484208
PNG
(Inhibitor 16 of SARS-CoV-2 Mpro)
Show SMILES Cn1cc(-c2cc(-c3cc(Cl)cc(OCC4CC4)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H21ClN4O4/c1-29-13-22(23(31)28-25(29)33)17-9-21(24(32)30(12-17)19-3-2-6-27-11-19)16-7-18(26)10-20(8-16)34-14-15-4-5-15/h2-3,6-13,15H,4-5,14H2,1H3,(H,28,31,33)
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n/an/an/an/a 1.20E+3n/an/an/an/a



Yale University



Assay Description
These assays are from various references.


ACS Med Chem Lett 12: 1325-1332 (2021)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%