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Articleid 9174

Compile data set for download or QSAR
Found 37 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)
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
PDB
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UniChem
Article
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)
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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Article
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)
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)
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)
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)
BDBM448363
PNG
(Perampanel, 16)
Show SMILES Cc1ccccc1COc1cc(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 100n/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)
BDBM448362
PNG
(Perampanel, 15)
Show SMILES Clc1cc(OCCc2ccccc2)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O
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n/an/a 110n/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)
BDBM448364
PNG
(Perampanel, 17)
Show SMILES Cc1cccc(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 110n/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)
BDBM448357
PNG
(Perampanel, 11)
Show SMILES CCCOc1cc(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 120n/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)
BDBM448375
PNG
(Perampanel, 27)
Show SMILES FC(F)(F)CCOc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N
Show InChI InChI=1S/C26H17ClF3N3O3/c27-18-10-17(11-20(12-18)36-9-7-26(28,29)30)22-13-23(21-6-2-1-4-16(21)14-31)25(35)33(24(22)34)19-5-3-8-32-15-19/h1-6,8,10-13,15,22H,7,9H2
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n/an/a 120n/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)
BDBM448361
PNG
(Perampanel, 14)
Show SMILES Clc1cc(OCc2ccccc2)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O
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n/an/a 128n/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)
BDBM448349
PNG
(Perampanel, 5)
Show SMILES CCCOc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N
Show InChI InChI=1S/C26H20ClN3O3/c1-2-10-33-21-12-18(11-19(27)13-21)23-14-24(22-8-4-3-6-17(22)15-28)26(32)30(25(23)31)20-7-5-9-29-16-20/h3-9,11-14,16,23H,2,10H2,1H3
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n/an/a 140n/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)
BDBM448374
PNG
(Perampanel, 26)
Show SMILES Clc1cc(OCC2CC2)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N
Show InChI InChI=1S/C27H20ClN3O3/c28-20-10-19(11-22(12-20)34-16-17-7-8-17)24-13-25(23-6-2-1-4-18(23)14-29)27(33)31(26(24)32)21-5-3-9-30-15-21/h1-6,9-13,15,17,24H,7-8,16H2
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n/an/a 170n/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)
BDBM448359
PNG
(Perampanel, 13)
Show SMILES CCCC(C)Oc1cc(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 190n/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)
BDBM448358
PNG
(Perampanel, 12)
Show SMILES CCCCOc1cc(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 250n/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)
BDBM448351
PNG
(Perampanel, 7)
Show SMILES Clc1cc(OCc2ccccc2)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N
Show InChI InChI=1S/C30H20ClN3O3/c31-23-13-22(14-25(15-23)37-19-20-7-2-1-3-8-20)27-16-28(26-11-5-4-9-21(26)17-32)30(36)34(29(27)35)24-10-6-12-33-18-24/h1-16,18,27H,19H2
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n/an/a 280n/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)
BDBM448350
PNG
(Perampanel, 6)
Show SMILES COCCOc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N
Show InChI InChI=1S/C26H20ClN3O4/c1-33-9-10-34-21-12-18(11-19(27)13-21)23-14-24(22-7-3-2-5-17(22)15-28)26(32)30(25(23)31)20-6-4-8-29-16-20/h2-8,11-14,16,23H,9-10H2,1H3
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n/an/a 470n/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)
BDBM448353
PNG
(Perampanel, 8)
Show SMILES Clc1cc(OCCc2ccccc2)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N
Show InChI InChI=1S/C31H22ClN3O3/c32-24-15-23(16-26(17-24)38-14-12-21-7-2-1-3-8-21)28-18-29(27-11-5-4-9-22(27)19-33)31(37)35(30(28)36)25-10-6-13-34-20-25/h1-11,13,15-18,20,28H,12,14H2
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n/an/a 510n/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)
BDBM448355
PNG
(Perampanel, 10)
Show SMILES 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 1.20E+3n/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)
BDBM448348
PNG
(Perampanel, 4)
Show SMILES Clc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N
Show InChI InChI=1S/C23H13Cl2N3O2/c24-16-8-15(9-17(25)10-16)20-11-21(19-6-2-1-4-14(19)12-26)23(30)28(22(20)29)18-5-3-7-27-13-18/h1-11,13,20H
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n/an/a 4.02E+3n/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)
BDBM448354
PNG
(Perampanel, 9)
Show SMILES CCCOc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cncnc1)c1ccccc1C#N
Show InChI InChI=1S/C25H19ClN4O3/c1-2-7-33-20-9-17(8-18(26)10-20)22-11-23(21-6-4-3-5-16(21)12-27)25(32)30(24(22)31)19-13-28-15-29-14-19/h3-6,8-11,13-15,22H,2,7H2,1H3
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n/an/a 5.50E+3n/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)
BDBM448347
PNG
(Perampanel, 3)
Show SMILES Clc1cccc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O
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Article
n/an/a 6.38E+3n/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)
BDBM448335
PNG
(Perampanel, 2)
Show SMILES Clc1cccc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N
Show InChI InChI=1S/C23H14ClN3O2/c24-17-7-3-6-15(11-17)20-12-21(19-9-2-1-5-16(19)13-25)23(29)27(22(20)28)18-8-4-10-26-14-18/h1-12,14,20H
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n/an/a 9.99E+3n/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)
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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Article
n/an/a 1.75E+5n/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)
BDBM448375
PNG
(Perampanel, 27)
Show SMILES FC(F)(F)CCOc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N
Show InChI InChI=1S/C26H17ClF3N3O3/c27-18-10-17(11-20(12-18)36-9-7-26(28,29)30)22-13-23(21-6-2-1-4-16(21)14-31)25(35)33(24(22)34)19-5-3-8-32-15-19/h1-6,8,10-13,15,22H,7,9H2
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n/an/an/an/a 1.10E+3n/an/an/an/a



Yale University



Assay Description
The antiviral activity of compounds was examined by evaluating the cytopathic effect in Vero-E6 cells grown at 37C in a 5% CO2 atmosphere for 72 h u...


ACS Cent Sci (2021)


Article DOI: 10.1021/acscentsci.1c00039
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/an/an/a 1.13E+4n/an/an/an/a



Yale University



Assay Description
Vero-E6 cells were seeded at 4 x 10E5 cells/well in 12-well plates and infected for 1 hour with the SARS-CoV-2 isolate USA-WA1/2020 at an MOI of 0.01...


ACS Cent Sci (2021)


Article DOI: 10.1021/acscentsci.1c00039
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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Article
n/an/an/an/a 770n/an/an/an/a



Yale University



Assay Description
Vero-E6 cells were seeded at 4 x 10E5 cells/well in 12-well plates and infected for 1 hour with the SARS-CoV-2 isolate USA-WA1/2020 at an MOI of 0.01...


ACS Cent Sci (2021)


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


(2019-nCoV)
BDBM448374
PNG
(Perampanel, 26)
Show SMILES Clc1cc(OCC2CC2)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N
Show InChI InChI=1S/C27H20ClN3O3/c28-20-10-19(11-22(12-20)34-16-17-7-8-17)24-13-25(23-6-2-1-4-18(23)14-29)27(33)31(26(24)32)21-5-3-9-30-15-21/h1-6,9-13,15,17,24H,7-8,16H2
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Article
n/an/an/an/a 2.00E+3n/an/an/an/a



Yale University



Assay Description
The antiviral activity of compounds was examined by evaluating the cytopathic effect in Vero-E6 cells grown at 37C in a 5% CO2 atmosphere for 72 h u...


ACS Cent Sci (2021)


Article DOI: 10.1021/acscentsci.1c00039
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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Article
n/an/an/an/a 1.10E+3n/an/an/an/a



Yale University



Assay Description
The antiviral activity of compounds was examined by evaluating the cytopathic effect in Vero-E6 cells grown at 37C in a 5% CO2 atmosphere for 72 h u...


ACS Cent Sci (2021)


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


(2019-nCoV)
BDBM448374
PNG
(Perampanel, 26)
Show SMILES Clc1cc(OCC2CC2)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N
Show InChI InChI=1S/C27H20ClN3O3/c28-20-10-19(11-22(12-20)34-16-17-7-8-17)24-13-25(23-6-2-1-4-18(23)14-29)27(33)31(26(24)32)21-5-3-9-30-15-21/h1-6,9-13,15,17,24H,7-8,16H2
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Article
n/an/an/an/a 980n/an/an/an/a



Yale University



Assay Description
Vero-E6 cells were seeded at 4 x 10E5 cells/well in 12-well plates and infected for 1 hour with the SARS-CoV-2 isolate USA-WA1/2020 at an MOI of 0.01...


ACS Cent Sci (2021)


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


(2019-nCoV)
BDBM448349
PNG
(Perampanel, 5)
Show SMILES CCCOc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N
Show InChI InChI=1S/C26H20ClN3O3/c1-2-10-33-21-12-18(11-19(27)13-21)23-14-24(22-8-4-3-6-17(22)15-28)26(32)30(25(23)31)20-7-5-9-29-16-20/h3-9,11-14,16,23H,2,10H2,1H3
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n/an/an/an/a 2.50E+3n/an/an/an/a



Yale University



Assay Description
The antiviral activity of compounds was examined by evaluating the cytopathic effect in Vero-E6 cells grown at 37C in a 5% CO2 atmosphere for 72 h u...


ACS Cent Sci (2021)


Article DOI: 10.1021/acscentsci.1c00039
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/an/an/a 840n/an/an/an/a



Yale University



Assay Description
Vero-E6 cells were seeded at 4 x 10E5 cells/well in 12-well plates and infected for 1 hour with the SARS-CoV-2 isolate USA-WA1/2020 at an MOI of 0.01...


ACS Cent Sci (2021)


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


(2019-nCoV)
BDBM448361
PNG
(Perampanel, 14)
Show SMILES Clc1cc(OCc2ccccc2)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O
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Article
n/an/an/an/a 3.20E+3n/an/an/an/a



Yale University



Assay Description
Vero-E6 cells were seeded at 4 x 10E5 cells/well in 12-well plates and infected for 1 hour with the SARS-CoV-2 isolate USA-WA1/2020 at an MOI of 0.01...


ACS Cent Sci (2021)


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


(2019-nCoV)
BDBM448349
PNG
(Perampanel, 5)
Show SMILES CCCOc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N
Show InChI InChI=1S/C26H20ClN3O3/c1-2-10-33-21-12-18(11-19(27)13-21)23-14-24(22-8-4-3-6-17(22)15-28)26(32)30(25(23)31)20-7-5-9-29-16-20/h3-9,11-14,16,23H,2,10H2,1H3
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n/an/an/an/a 1.50E+3n/an/an/an/a



Yale University



Assay Description
Vero-E6 cells were seeded at 4 x 10E5 cells/well in 12-well plates and infected for 1 hour with the SARS-CoV-2 isolate USA-WA1/2020 at an MOI of 0.01...


ACS Cent Sci (2021)


Article DOI: 10.1021/acscentsci.1c00039
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%