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Compile Data Set for Download or QSAR

Found 240 hits of ic50 for UniProtKB: A0A6B9VP19   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448308
PNG
(MI-23)
Show SMILES Fc1cc(F)cc(CCC(=O)N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)c1
Show InChI InChI=1S/C24H29F2N3O4/c25-17-8-14(9-18(26)11-17)4-5-21(31)29-12-16-2-1-3-20(16)22(29)24(33)28-19(13-30)10-15-6-7-27-23(15)32/h8-9,11,13,15-16,19-20,22H,1-7,10,12H2,(H,27,32)(H,28,33)/t15-,16-,19-,20+,22+/m0/s1
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n/an/a 7.60n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448306
PNG
(MI-21)
Show SMILES Fc1cccc(CCC(=O)N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)c1
Show InChI InChI=1S/C24H30FN3O4/c25-18-5-1-3-15(11-18)7-8-21(30)28-13-17-4-2-6-20(17)22(28)24(32)27-19(14-29)12-16-9-10-26-23(16)31/h1,3,5,11,14,16-17,19-20,22H,2,4,6-10,12-13H2,(H,26,31)(H,27,32)/t16-,17-,19-,20+,22+/m0/s1
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n/an/a 7.60n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM423466
PNG
(WO2006061714, P39.1 | WO2006061714-ID-11)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C26H38N4O6/c1-16(2)12-21(24(33)28-20(14-31)13-19-10-11-27-23(19)32)29-25(34)22(17(3)4)30-26(35)36-15-18-8-6-5-7-9-18/h5-9,14,16-17,19-22H,10-13,15H2,1-4H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1
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8.30n/a 8.5n/an/an/an/an/an/a



Texas A&M University



Assay Description
The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...


ChemMedChem (2020)


Article DOI: 10.1002/cmdc.202000924
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448314
PNG
(MI-28)
Show SMILES Clc1ccc(OCC(=O)N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)cc1
Show InChI InChI=1S/C23H28ClN3O5/c24-16-4-6-18(7-5-16)32-13-20(29)27-11-15-2-1-3-19(15)21(27)23(31)26-17(12-28)10-14-8-9-25-22(14)30/h4-7,12,14-15,17,19,21H,1-3,8-11,13H2,(H,25,30)(H,26,31)/t14-,15-,17-,19+,21+/m0/s1
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n/an/a 9.20n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM228619
PNG
(US9345789, Z-DEVD-FMK)
Show SMILES COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)OC)C(=O)CF
Show InChI InChI=1S/C30H41FN4O12/c1-17(2)26(29(42)33-20(22(36)15-31)13-24(38)45-4)35-27(40)19(11-12-23(37)44-3)32-28(41)21(14-25(39)46-5)34-30(43)47-16-18-9-7-6-8-10-18/h6-10,17,19-21,26H,11-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,43)(H,35,40)/t19-,20-,21-,26-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...


bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM228619
PNG
(US9345789, Z-DEVD-FMK)
Show SMILES COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)OC)C(=O)CF
Show InChI InChI=1S/C30H41FN4O12/c1-17(2)26(29(42)33-20(22(36)15-31)13-24(38)45-4)35-27(40)19(11-12-23(37)44-3)32-28(41)21(14-25(39)46-5)34-30(43)47-16-18-9-7-6-8-10-18/h6-10,17,19-21,26H,11-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,43)(H,35,40)/t19-,20-,21-,26-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...


bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM46060
PNG
(2-(2,5-dimethylphenyl)-6-fluoranyl-1,2-benzothiazo...)
Show SMILES Cc1ccc(C)c(c1)-n1sc2cc(F)ccc2c1=O
Show InChI InChI=1S/C15H12FNOS/c1-9-3-4-10(2)13(7-9)17-15(18)12-6-5-11(16)8-14(12)19-17/h3-8H,1-2H3
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Article
n/an/a 10n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...


bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448298
PNG
(MI-13)
Show SMILES CC1(C)[C@H]2CN([C@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)COc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H27Cl2N3O5/c1-23(2)15-9-28(18(30)11-33-14-3-4-16(24)17(25)8-14)20(19(15)23)22(32)27-13(10-29)7-12-5-6-26-21(12)31/h3-4,8,10,12-13,15,19-20H,5-7,9,11H2,1-2H3,(H,26,31)(H,27,32)/t12-,13-,15-,19-,20+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448299
PNG
(MI-14)
Show SMILES CC1(C)[C@H]2CN([C@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)COc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C23H27Cl2N3O5/c1-23(2)15-9-28(18(30)11-33-17-4-3-13(24)8-16(17)25)20(19(15)23)22(32)27-14(10-29)7-12-5-6-26-21(12)31/h3-4,8,10,12,14-15,19-20H,5-7,9,11H2,1-2H3,(H,26,31)(H,27,32)/t12-,14-,15-,19-,20+/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448259
PNG
(MI-05)
Show SMILES CC1(C)[C@H]2CN([C@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)COc1ccc(F)c(F)c1
Show InChI InChI=1S/C23H27F2N3O5/c1-23(2)15-9-28(18(30)11-33-14-3-4-16(24)17(25)8-14)20(19(15)23)22(32)27-13(10-29)7-12-5-6-26-21(12)31/h3-4,8,10,12-13,15,19-20H,5-7,9,11H2,1-2H3,(H,26,31)(H,27,32)/t12-,13-,15-,19-,20+/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448296
PNG
(MI-11)
Show SMILES CC1(C)[C@H]2CN([C@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)COc1ccc(Br)cc1Cl
Show InChI InChI=1S/C23H27BrClN3O5/c1-23(2)15-9-28(18(30)11-33-17-4-3-13(24)8-16(17)25)20(19(15)23)22(32)27-14(10-29)7-12-5-6-26-21(12)31/h3-4,8,10,12,14-15,19-20H,5-7,9,11H2,1-2H3,(H,26,31)(H,27,32)/t12-,14-,15-,19-,20+/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM442754
PNG
(MPI4)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C29H36N4O6/c1-19(2)25(33-29(38)39-18-21-11-7-4-8-12-21)28(37)32-24(15-20-9-5-3-6-10-20)27(36)31-23(17-34)16-22-13-14-30-26(22)35/h3-12,17,19,22-25H,13-16,18H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t22-,23-,24-,25-/m0/s1
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15n/a 15n/an/an/an/an/an/a



Texas A&M University



Assay Description
The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...


ChemMedChem (2020)


Article DOI: 10.1002/cmdc.202000924
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448272
PNG
(MI-09)
Show SMILES CC1(C)[C@H]2CN([C@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)COc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C24H28F3N3O6/c1-23(2)17-10-30(18(32)12-35-15-3-5-16(6-4-15)36-24(25,26)27)20(19(17)23)22(34)29-14(11-31)9-13-7-8-28-21(13)33/h3-6,11,13-14,17,19-20H,7-10,12H2,1-2H3,(H,28,33)(H,29,34)/t13-,14-,17-,19-,20+/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448267
PNG
(MI-06)
Show SMILES COc1ccc(OCC(=O)N2C[C@H]3[C@@H]([C@@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)C3(C)C)cc1OC
Show InChI InChI=1S/C25H33N3O7/c1-25(2)17-11-28(20(30)13-35-16-5-6-18(33-3)19(10-16)34-4)22(21(17)25)24(32)27-15(12-29)9-14-7-8-26-23(14)31/h5-6,10,12,14-15,17,21-22H,7-9,11,13H2,1-4H3,(H,26,31)(H,27,32)/t14-,15-,17-,21-,22+/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448316
PNG
(MI-30)
Show SMILES Clc1ccc(OCC(=O)N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)c(Cl)c1
Show InChI InChI=1S/C23H27Cl2N3O5/c24-15-4-5-19(18(25)9-15)33-12-20(30)28-10-14-2-1-3-17(14)21(28)23(32)27-16(11-29)8-13-6-7-26-22(13)31/h4-5,9,11,13-14,16-17,21H,1-3,6-8,10,12H2,(H,26,31)(H,27,32)/t13-,14-,16-,17+,21+/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448244
PNG
(MI-03)
Show SMILES CC1(C)[C@H]2CN([C@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)CCc1cccc(F)c1
Show InChI InChI=1S/C24H30FN3O4/c1-24(2)18-12-28(19(30)7-6-14-4-3-5-16(25)10-14)21(20(18)24)23(32)27-17(13-29)11-15-8-9-26-22(15)31/h3-5,10,13,15,17-18,20-21H,6-9,11-12H2,1-2H3,(H,26,31)(H,27,32)/t15-,17-,18-,20-,21+/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448307
PNG
(MI-22)
Show SMILES Fc1ccc(CCC(=O)N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)cc1F
Show InChI InChI=1S/C24H29F2N3O4/c25-19-6-4-14(10-20(19)26)5-7-21(31)29-12-16-2-1-3-18(16)22(29)24(33)28-17(13-30)11-15-8-9-27-23(15)32/h4,6,10,13,15-18,22H,1-3,5,7-9,11-12H2,(H,27,32)(H,28,33)/t15-,16-,17-,18+,22+/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448369
PNG
(Perampanel, 21)
Show SMILES Clc1cc(OCc2ccccc2Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O
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n/an/a 18n/an/an/an/an/an/a



Yale University



Assay Description
Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...


ACS Cent Sci (2021)


Article DOI: 10.1021/acscentsci.1c00039
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448297
PNG
(MI-12)
Show SMILES CC1(C)[C@H]2CN([C@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)COc1ccc(Cl)cc1
Show InChI InChI=1S/C23H28ClN3O5/c1-23(2)17-10-27(18(29)12-32-16-5-3-14(24)4-6-16)20(19(17)23)22(31)26-15(11-28)9-13-7-8-25-21(13)30/h3-6,11,13,15,17,19-20H,7-10,12H2,1-2H3,(H,25,30)(H,26,31)/t13-,15-,17-,19-,20+/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448257
PNG
(MI-04)
Show SMILES CC1(C)[C@H]2CN([C@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)COc1cc(F)cc(F)c1
Show InChI InChI=1S/C23H27F2N3O5/c1-23(2)17-9-28(18(30)11-33-16-7-13(24)6-14(25)8-16)20(19(17)23)22(32)27-15(10-29)5-12-3-4-26-21(12)31/h6-8,10,12,15,17,19-20H,3-5,9,11H2,1-2H3,(H,26,31)(H,27,32)/t12-,15-,17-,19-,20+/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM46060
PNG
(2-(2,5-dimethylphenyl)-6-fluoranyl-1,2-benzothiazo...)
Show SMILES Cc1ccc(C)c(c1)-n1sc2cc(F)ccc2c1=O
Show InChI InChI=1S/C15H12FNOS/c1-9-3-4-10(2)13(7-9)17-15(18)12-6-5-11(16)8-14(12)19-17/h3-8H,1-2H3
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n/an/a 20n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...


bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50009001
PNG
(5,6,7-Trihydroxyflavone | 5,6,7-trihydroxy-2-pheny...)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Show InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
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n/an/a 20n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...


bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448318
PNG
(MI-32)
Show SMILES Cc1cc(Cl)ccc1OCC(=O)N1C[C@@H]2CCC[C@H]2[C@@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C24H30ClN3O5/c1-14-9-17(25)5-6-20(14)33-13-21(30)28-11-16-3-2-4-19(16)22(28)24(32)27-18(12-29)10-15-7-8-26-23(15)31/h5-6,9,12,15-16,18-19,22H,2-4,7-8,10-11,13H2,1H3,(H,26,31)(H,27,32)/t15-,16-,18-,19+,22+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448371
PNG
(Perampanel, 23)
Show SMILES Fc1c(Cl)cc(cc1OCc1ccccc1Cl)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O
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n/an/a 20n/an/an/an/an/an/a



Yale University



Assay Description
Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...


ACS Cent Sci (2021)


Article DOI: 10.1021/acscentsci.1c00039
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448366
PNG
(Perampanel, 18 | Perampanel, 19)
Show SMILES Fc1ccccc1COc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O
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n/an/a 24n/an/an/an/an/an/a



Yale University



Assay Description
Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...


ACS Cent Sci (2021)


Article DOI: 10.1021/acscentsci.1c00039
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448373
PNG
(Perampanel, 25)
Show SMILES FC(F)(F)COc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O
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n/an/a 25n/an/an/an/an/an/a



Yale University



Assay Description
Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...


ACS Cent Sci (2021)


Article DOI: 10.1021/acscentsci.1c00039
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448230
PNG
(11b | MI-02)
Show SMILES CC1(C)[C@H]2CN([C@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)COc1ccc2ccccc2c1
Show InChI InChI=1S/C27H31N3O5/c1-27(2)21-13-30(22(32)15-35-20-8-7-16-5-3-4-6-17(16)12-20)24(23(21)27)26(34)29-19(14-31)11-18-9-10-28-25(18)33/h3-8,12,14,18-19,21,23-24H,9-11,13,15H2,1-2H3,(H,28,33)(H,29,34)/t18-,19-,21-,23-,24+/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448317
PNG
(MI-31)
Show SMILES Clc1ccc(OCC(=O)N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)cc1Cl
Show InChI InChI=1S/C23H27Cl2N3O5/c24-18-5-4-16(9-19(18)25)33-12-20(30)28-10-14-2-1-3-17(14)21(28)23(32)27-15(11-29)8-13-6-7-26-22(13)31/h4-5,9,11,13-15,17,21H,1-3,6-8,10,12H2,(H,26,31)(H,27,32)/t13-,14-,15-,17+,21+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM34233
PNG
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
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n/an/a 30n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...


bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420296
PNG
(MPI10 | med.21724, Compound 61 | peptidomimetic al...)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
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30n/a 31n/an/an/an/an/an/a



Texas A&M University



Assay Description
The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...


ChemMedChem (2020)


Article DOI: 10.1002/cmdc.202000924
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM419133
PNG
(BDBM429386 | GC376)
Show SMILES CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/p-1/t15?,16-,17-,20?/m1/s1
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30n/a 31n/an/an/an/an/an/a



Texas A&M University



Assay Description
The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...


ChemMedChem (2020)


Article DOI: 10.1002/cmdc.202000924
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM442755
PNG
(MPI5)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C29H42N4O6/c1-19(2)25(33-29(38)39-18-21-11-7-4-8-12-21)28(37)32-24(15-20-9-5-3-6-10-20)27(36)31-23(17-34)16-22-13-14-30-26(22)35/h4,7-8,11-12,17,19-20,22-25H,3,5-6,9-10,13-16,18H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t22-,23-,24-,25-/m0/s1
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32n/a 33n/an/an/an/an/an/a



Texas A&M University



Assay Description
The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...


ChemMedChem (2020)


Article DOI: 10.1002/cmdc.202000924
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448315
PNG
(MI-29)
Show SMILES Fc1cc(Cl)ccc1OCC(=O)N1C[C@@H]2CCC[C@H]2[C@@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C23H27ClFN3O5/c24-15-4-5-19(18(25)9-15)33-12-20(30)28-10-14-2-1-3-17(14)21(28)23(32)27-16(11-29)8-13-6-7-26-22(13)31/h4-5,9,11,13-14,16-17,21H,1-3,6-8,10,12H2,(H,26,31)(H,27,32)/t13-,14-,16-,17+,21+/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448311
PNG
(MI-25)
Show SMILES COc1ccc(OCC(=O)N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)cc1
Show InChI InChI=1S/C24H31N3O6/c1-32-18-5-7-19(8-6-18)33-14-21(29)27-12-16-3-2-4-20(16)22(27)24(31)26-17(13-28)11-15-9-10-25-23(15)30/h5-8,13,15-17,20,22H,2-4,9-12,14H2,1H3,(H,25,30)(H,26,31)/t15-,16-,17-,20+,22+/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448368
PNG
(Perampanel, 20)
Show SMILES Fc1cccc(F)c1COc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O
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n/an/a 36n/an/an/an/an/an/a



Yale University



Assay Description
Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...


ACS Cent Sci (2021)


Article DOI: 10.1021/acscentsci.1c00039
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448370
PNG
(Perampanel, 22)
Show SMILES Fc1ccc(Cl)c(COc2cc(Cl)cc(c2)C2C=C(C(=O)N(C2=O)c2cccnc2)c2c[nH]c(=O)[nH]c2=O)c1
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n/an/a 36n/an/an/an/an/an/a



Yale University



Assay Description
Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...


ACS Cent Sci (2021)


Article DOI: 10.1021/acscentsci.1c00039
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448271
PNG
(MI-08)
Show SMILES COc1ccc(OCC(=O)N2C[C@H]3[C@@H]([C@@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)C3(C)C)cc1F
Show InChI InChI=1S/C24H30FN3O6/c1-24(2)16-10-28(19(30)12-34-15-4-5-18(33-3)17(25)9-15)21(20(16)24)23(32)27-14(11-29)8-13-6-7-26-22(13)31/h4-5,9,11,13-14,16,20-21H,6-8,10,12H2,1-3H3,(H,26,31)(H,27,32)/t13-,14-,16-,20-,21+/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448372
PNG
(Perampanel, 24)
Show SMILES Clc1cc(OC2CC2)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O
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n/an/a 37n/an/an/an/an/an/a



Yale University



Assay Description
Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...


ACS Cent Sci (2021)


Article DOI: 10.1021/acscentsci.1c00039
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448366
PNG
(Perampanel, 18 | Perampanel, 19)
Show SMILES Fc1ccccc1COc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O
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n/an/a 37n/an/an/an/an/an/a



Yale University



Assay Description
Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...


ACS Cent Sci (2021)


Article DOI: 10.1021/acscentsci.1c00039
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448319
PNG
(GC376)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/p-1/t15?,16-,17-,20?/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420297
PNG
(med.21724, Compound 62 | peptidomimetic aldehydes ...)
Show SMILES Fc1cccc(C[C@H](NC(=O)c2cc3ccccc3[nH]2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)c1
Show InChI InChI=1S/C25H25FN4O4/c26-18-6-3-4-15(10-18)11-21(24(33)28-19(14-31)12-17-8-9-27-23(17)32)30-25(34)22-13-16-5-1-2-7-20(16)29-22/h1-7,10,13-14,17,19,21,29H,8-9,11-12H2,(H,27,32)(H,28,33)(H,30,34)/t17-,19-,21-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Shanghai Institute of Materia Medica



Assay Description
Recombinant SARS-CoV-2 Mpro was expressed and purified from Escherichia coli (E. coli) (18, 25). A fluorescently labeled substrate, MCA-AVLQ SGFR-Lys...


Science 368: 1331-1335 (2020)


Article DOI: 10.1126/science.abb4489
BindingDB Entry DOI: 10.7270/Q27W6FK1
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM442806
PNG
(Bonaphthone)
Show SMILES Brc1ccc2C(=O)C(=O)C=Cc2c1
Show InChI InChI=1S/C10H5BrO2/c11-7-2-3-8-6(5-7)1-4-9(12)10(8)13/h1-5H
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n/an/a 40n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...


bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420297
PNG
(med.21724, Compound 62 | peptidomimetic aldehydes ...)
Show SMILES Fc1cccc(C[C@H](NC(=O)c2cc3ccccc3[nH]2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)c1
Show InChI InChI=1S/C25H25FN4O4/c26-18-6-3-4-15(10-18)11-21(24(33)28-19(14-31)12-17-8-9-27-23(17)32)30-25(34)22-13-16-5-1-2-7-20(16)29-22/h1-7,10,13-14,17,19,21,29H,8-9,11-12H2,(H,27,32)(H,28,33)(H,30,34)/t17-,19-,21-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


Article DOI: 10.1002/med.21724
BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448269
PNG
(MI-07)
Show SMILES CC1(C)[C@H]2CN([C@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)COc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C24H28F3N3O5/c1-23(2)17-10-30(18(32)12-35-16-5-3-14(4-6-16)24(25,26)27)20(19(17)23)22(34)29-15(11-31)9-13-7-8-28-21(13)33/h3-6,11,13,15,17,19-20H,7-10,12H2,1-2H3,(H,28,33)(H,29,34)/t13-,15-,17-,19-,20+/m0/s1
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n/an/a 43n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM442792
PNG
(MPI7)
Show SMILES CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C32H42N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h5-14,19,21,24-27H,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21?,24-,25-,26-,27-/m0/s1
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46n/a 47n/an/an/an/an/an/a



Texas A&M University



Assay Description
The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...


ChemMedChem (2020)


Article DOI: 10.1002/cmdc.202000924
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420296
PNG
(MPI10 | med.21724, Compound 61 | peptidomimetic al...)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


Article DOI: 10.1002/med.21724
BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448295
PNG
(MI-10)
Show SMILES CC1(C)[C@H]2CN([C@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)COc1ccc(Cl)c(Br)c1
Show InChI InChI=1S/C23H27BrClN3O5/c1-23(2)15-9-28(18(30)11-33-14-3-4-17(25)16(24)8-14)20(19(15)23)22(32)27-13(10-29)7-12-5-6-26-21(12)31/h3-4,8,10,12-13,15,19-20H,5-7,9,11H2,1-2H3,(H,26,31)(H,27,32)/t12-,13-,15-,19-,20+/m0/s1
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n/an/a 51n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448230
PNG
(11b | MI-02)
Show SMILES CC1(C)[C@H]2CN([C@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)COc1ccc2ccccc2c1
Show InChI InChI=1S/C27H31N3O5/c1-27(2)21-13-30(22(32)15-35-20-8-7-16-5-3-4-6-17(16)12-20)24(23(21)27)26(34)29-19(14-31)11-18-9-10-28-25(18)33/h3-8,12,14,18-19,21,23-24H,9-11,13,15H2,1-2H3,(H,28,33)(H,29,34)/t18-,19-,21-,23-,24+/m0/s1
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n/an/a 52n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420296
PNG
(MPI10 | med.21724, Compound 61 | peptidomimetic al...)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
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n/an/a 53n/an/an/an/an/an/a



Shanghai Institute of Materia Medica



Assay Description
Recombinant SARS-CoV-2 Mpro was expressed and purified from Escherichia coli (E. coli) (18, 25). A fluorescently labeled substrate, MCA-AVLQ SGFR-Lys...


Science 368: 1331-1335 (2020)


Article DOI: 10.1126/science.abb4489
BindingDB Entry DOI: 10.7270/Q27W6FK1
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM442794
PNG
(MPI9)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)\C=C\c1ccc(Cl)cc1F)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C27H36ClFN4O5/c1-15(2)11-22(26(37)31-20(14-34)12-18-9-10-30-25(18)36)32-27(38)24(16(3)4)33-23(35)8-6-17-5-7-19(28)13-21(17)29/h5-8,13-16,18,20,22,24H,9-12H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b8-6+/t18-,20-,22-,24-/m0/s1
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55n/a 56n/an/an/an/an/an/a



Texas A&M University



Assay Description
The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...


ChemMedChem (2020)


Article DOI: 10.1002/cmdc.202000924
More data for this
Ligand-Target Pair
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