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PubMed code 33602867

Compile data set for download or QSAR
Found 54 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)
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)

More data for this
Ligand-Target Pair
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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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


(2019-nCoV)
BDBM448312
PNG
(MI-26)
Show SMILES COc1ccc(OC(C)C(=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/C25H33N3O6/c1-15(34-20-8-6-19(33-2)7-9-20)25(32)28-13-17-4-3-5-21(17)22(28)24(31)27-18(14-29)12-16-10-11-26-23(16)30/h6-9,14-18,21-22H,3-5,10-13H2,1-2H3,(H,26,30)(H,27,31)/t15?,16-,17-,18-,21+,22+/m0/s1
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n/an/a 69n/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)

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


(2019-nCoV)
BDBM448313
PNG
(MI-27)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1[C@@H]2CCC[C@H]2CN1C(=O)COc1ccc2OCCOc2c1
Show InChI InChI=1S/C25H31N3O7/c29-13-17(10-15-6-7-26-24(15)31)27-25(32)23-19-3-1-2-16(19)12-28(23)22(30)14-35-18-4-5-20-21(11-18)34-9-8-33-20/h4-5,11,13,15-17,19,23H,1-3,6-10,12,14H2,(H,26,31)(H,27,32)/t15-,16-,17-,19+,23+/m0/s1
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n/an/a 94n/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)

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


(2019-nCoV)
BDBM448301
PNG
(MI-16)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1[C@@H]2CCC[C@H]2CN1C(=O)c1cc2ccccc2[nH]1
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n/an/a 153n/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)

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


(2019-nCoV)
BDBM448304
PNG
(MI-19)
Show SMILES COc1ccc(\C=C\C(=O)N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)c(OC)c1
Show InChI InChI=1S/C26H33N3O6/c1-34-20-8-6-16(22(13-20)35-2)7-9-23(31)29-14-18-4-3-5-21(18)24(29)26(33)28-19(15-30)12-17-10-11-27-25(17)32/h6-9,13,15,17-19,21,24H,3-5,10-12,14H2,1-2H3,(H,27,32)(H,28,33)/b9-7+/t17-,18-,19-,21+,24+/m0/s1
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n/an/a 196n/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)

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


(2019-nCoV)
BDBM448302
PNG
(MI-17)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1[C@@H]2CCC[C@H]2CN1C(=O)c1cc2ccccn2n1
Show InChI InChI=1S/C23H27N5O4/c29-13-16(10-14-7-8-24-21(14)30)25-22(31)20-18-6-3-4-15(18)12-27(20)23(32)19-11-17-5-1-2-9-28(17)26-19/h1-2,5,9,11,13-16,18,20H,3-4,6-8,10,12H2,(H,24,30)(H,25,31)/t14-,15-,16-,18+,20+/m0/s1
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n/an/a 299n/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)

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


(2019-nCoV)
BDBM448305
PNG
(MI-20)
Show SMILES CNc1ccc(\C=C\C(=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/C25H32N4O4/c1-26-19-8-5-16(6-9-19)7-10-22(31)29-14-18-3-2-4-21(18)23(29)25(33)28-20(15-30)13-17-11-12-27-24(17)32/h5-10,15,17-18,20-21,23,26H,2-4,11-14H2,1H3,(H,27,32)(H,28,33)/b10-7+/t17-,18-,20-,21+,23+/m0/s1
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n/an/a 375n/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)

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


(2019-nCoV)
BDBM448309
PNG
(MI-24)
Show SMILES CN(C)c1ccc(CCC(=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/C26H36N4O4/c1-29(2)21-9-6-17(7-10-21)8-11-23(32)30-15-19-4-3-5-22(19)24(30)26(34)28-20(16-31)14-18-12-13-27-25(18)33/h6-7,9-10,16,18-20,22,24H,3-5,8,11-15H2,1-2H3,(H,27,33)(H,28,34)/t18-,19-,20-,22+,24+/m0/s1
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n/an/a 378n/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)

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


(2019-nCoV)
BDBM448224
PNG
(MI-01)
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)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H29N3O4/c1-26(2)20-13-29(25(33)18-8-7-15-5-3-4-6-16(15)11-18)22(21(20)26)24(32)28-19(14-30)12-17-9-10-27-23(17)31/h3-8,11,14,17,19-22H,9-10,12-13H2,1-2H3,(H,27,31)(H,28,32)/t17-,19-,20-,21-,22+/m0/s1
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n/an/a 453n/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)

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


(2019-nCoV)
BDBM448303
PNG
(MI-18)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1[C@@H]2CCC[C@H]2CN1C(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C24H29N3O4/c28-15-19(13-17-11-12-25-23(17)30)26-24(31)22-20-8-4-7-18(20)14-27(22)21(29)10-9-16-5-2-1-3-6-16/h1-3,5-6,9-10,15,17-20,22H,4,7-8,11-14H2,(H,25,30)(H,26,31)/b10-9+/t17-,18-,19-,20+,22+/m0/s1
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n/an/a 526n/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)

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


(2019-nCoV)
BDBM448300
PNG
(MI-15)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1[C@@H]2CCC[C@H]2CN1C(=O)c1cccnc1
Show InChI InChI=1S/C21H26N4O4/c26-12-16(9-13-6-8-23-19(13)27)24-20(28)18-17-5-1-3-15(17)11-25(18)21(29)14-4-2-7-22-10-14/h2,4,7,10,12-13,15-18H,1,3,5-6,8-9,11H2,(H,23,27)(H,24,28)/t13-,15-,16-,17+,18+/m0/s1
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n/an/a 749n/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)

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/an/an/a 670n/an/an/an/a



Sichuan University



Assay Description
The differential scanning fluorimetry (DSF) assay was carried out on a CFX96 real-time PCR Detection System (Bio-Rad). All the experiments were perfo...


Science (2021)

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/an/an/a 1.20n/an/an/an/a



Sichuan University



Assay Description
The differential scanning fluorimetry (DSF) assay was carried out on a CFX96 real-time PCR Detection System (Bio-Rad). All the experiments were perfo...


Science (2021)

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/an/an/a 175n/an/an/an/a



Sichuan University





Science (2021)

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/an/an/a 0.300n/an/an/an/a



Sichuan University



Assay Description
The differential scanning fluorimetry (DSF) assay was carried out on a CFX96 real-time PCR Detection System (Bio-Rad). All the experiments were perfo...


Science (2021)

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/an/an/a 530n/an/an/an/a



Sichuan University



Assay Description
The differential scanning fluorimetry (DSF) assay was carried out on a CFX96 real-time PCR Detection System (Bio-Rad). All the experiments were perfo...


Science (2021)

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/an/an/a 540n/an/an/an/a



Sichuan University



Assay Description
The differential scanning fluorimetry (DSF) assay was carried out on a CFX96 real-time PCR Detection System (Bio-Rad). All the experiments were perfo...


Science (2021)

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/an/an/a 97n/an/an/an/a



Sichuan University





Science (2021)

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/an/an/a 62n/an/an/an/a



Sichuan University





Science (2021)

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/an/an/a 31n/an/an/an/a



Sichuan University





Science (2021)

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/an/an/a 42n/an/an/an/a



Sichuan University





Science (2021)

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/an/an/a 1.10n/an/an/an/a



Sichuan University



Assay Description
The differential scanning fluorimetry (DSF) assay was carried out on a CFX96 real-time PCR Detection System (Bio-Rad). All the experiments were perfo...


Science (2021)

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/an/an/a 7.30n/an/an/an/a



Sichuan University



Assay Description
The differential scanning fluorimetry (DSF) assay was carried out on a CFX96 real-time PCR Detection System (Bio-Rad). All the experiments were perfo...


Science (2021)

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/an/an/a 860n/an/an/an/a



Sichuan University



Assay Description
The differential scanning fluorimetry (DSF) assay was carried out on a CFX96 real-time PCR Detection System (Bio-Rad). All the experiments were perfo...


Science (2021)

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/an/an/a 35n/an/an/an/a



Sichuan University





Science (2021)

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/an/an/a 660n/an/an/an/a



Sichuan University



Assay Description
The differential scanning fluorimetry (DSF) assay was carried out on a CFX96 real-time PCR Detection System (Bio-Rad). All the experiments were perfo...


Science (2021)

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/an/an/a 830n/an/an/an/a



Sichuan University



Assay Description
The differential scanning fluorimetry (DSF) assay was carried out on a CFX96 real-time PCR Detection System (Bio-Rad). All the experiments were perfo...


Science (2021)

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/an/an/a 0.400n/an/an/an/a



Sichuan University



Assay Description
The differential scanning fluorimetry (DSF) assay was carried out on a CFX96 real-time PCR Detection System (Bio-Rad). All the experiments were perfo...


Science (2021)

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/an/an/a 85n/an/an/an/a



Sichuan University





Science (2021)

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/an/an/a 2.20n/an/an/an/a



Sichuan University



Assay Description
The differential scanning fluorimetry (DSF) assay was carried out on a CFX96 real-time PCR Detection System (Bio-Rad). All the experiments were perfo...


Science (2021)

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/an/an/a 75n/an/an/an/a



Sichuan University





Science (2021)

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