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Compile Data Set for Download or QSAR

Found 32 hits Enz. Inhib. hit(s) with Target = 'SARS Coronavirus Coronavirus Papain-Like Protease' AND taxid = 227859   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM154573
PNG
(8-(trifluoromethyl)-9H-purin-6-amine (4))
Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F
Show InChI InChI=1S/C6H4F3N5/c7-6(8,9)5-13-2-3(10)11-1-12-4(2)14-5/h1H,(H3,10,11,12,13,14)
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1.15E+4n/a 1.09E+4n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
done in a single pass in black 384-well plates (Matrix Technologies). The SARS-PLpro enzyme (20 nM final concentration) was prepared in an assay buff...


Citation and Details
More data for this
Ligand-Target Pair
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31524
PNG
(5-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]...)
Show SMILES C[C@@H](NC(=O)c1cc(N)ccc1C)c1cccc2ccccc12
Show InChI InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1
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n/an/a 230n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
done in a single pass in black 384-well plates (Matrix Technologies). The SARS-PLpro enzyme (20 nM final concentration) was prepared in an assay buff...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31531
PNG
(Substituted Benzamide Derivative, 2)
Show SMILES C[C@@H](NC(=O)c1cc(CN)ccc1C)c1cccc2ccccc12
Show InChI InChI=1S/C21H22N2O/c1-14-10-11-16(13-22)12-20(14)21(24)23-15(2)18-9-5-7-17-6-3-4-8-19(17)18/h3-12,15H,13,22H2,1-2H3,(H,23,24)/t15-/m1/s1
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n/an/a 460n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31523
PNG
(Naphthalene and Benzamide Derivative, 24)
Show SMILES C[C@@H](NC(=O)c1cc(NC(C)=O)ccc1C)c1cccc2ccccc12
Show InChI InChI=1S/C22H22N2O2/c1-14-11-12-18(24-16(3)25)13-21(14)22(26)23-15(2)19-10-6-8-17-7-4-5-9-20(17)19/h4-13,15H,1-3H3,(H,23,26)(H,24,25)/t15-/m1/s1
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n/an/a 560n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM50007789
PNG
(CHEMBL1173044 | GRL-0667 | N-(2H-1,3-benzodioxol-5...)
Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1ccc2OCOc2c1)c1cccc2ccccc12
Show InChI InChI=1S/C26H28N2O3/c1-18(22-8-4-6-20-5-2-3-7-23(20)22)28-13-11-21(12-14-28)26(29)27-16-19-9-10-24-25(15-19)31-17-30-24/h2-10,15,18,21H,11-14,16-17H2,1H3,(H,27,29)/t18-/m1/s1
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n/an/a 980n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
done in a single pass in black 384-well plates (Matrix Technologies). The SARS-PLpro enzyme (20 nM final concentration) was prepared in an assay buff...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31530
PNG
(2-methyl-5-[(methylamino)methyl]-N-[(1R)-1-(naphth...)
Show SMILES CNCc1ccc(C)c(c1)C(=O)N[C@H](C)c1cccc2ccccc12
Show InChI InChI=1S/C22H24N2O/c1-15-11-12-17(14-23-3)13-21(15)22(25)24-16(2)19-10-6-8-18-7-4-5-9-20(18)19/h4-13,16,23H,14H2,1-3H3,(H,24,25)/t16-/m1/s1
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n/an/a 1.18E+3n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
done in a single pass in black 384-well plates (Matrix Technologies). The SARS-PLpro enzyme (20 nM final concentration) was prepared in an assay buff...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM50007789
PNG
(CHEMBL1173044 | GRL-0667 | N-(2H-1,3-benzodioxol-5...)
Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1ccc2OCOc2c1)c1cccc2ccccc12
Show InChI InChI=1S/C26H28N2O3/c1-18(22-8-4-6-20-5-2-3-7-23(20)22)28-13-11-21(12-14-28)26(29)27-16-19-9-10-24-25(15-19)31-17-30-24/h2-10,15,18,21H,11-14,16-17H2,1H3,(H,27,29)/t18-/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
The fluorogenic substrate used in this study was ubiquitin-AMC (Boston Biochem). All assays were performed in 384-well black plates (Corning) in a to...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31530
PNG
(2-methyl-5-[(methylamino)methyl]-N-[(1R)-1-(naphth...)
Show SMILES CNCc1ccc(C)c(c1)C(=O)N[C@H](C)c1cccc2ccccc12
Show InChI InChI=1S/C22H24N2O/c1-15-11-12-17(14-23-3)13-21(15)22(25)24-16(2)19-10-6-8-18-7-4-5-9-20(18)19/h4-13,16,23H,14H2,1-3H3,(H,24,25)/t16-/m1/s1
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n/an/a 1.30E+3n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31528
PNG
(Substituted Benzamide Derivative, 32)
Show SMILES C[C@@H](NC(=O)c1cc(I)ccc1C)c1cccc2ccccc12
Show InChI InChI=1S/C20H18INO/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,1-2H3,(H,22,23)/t14-/m1/s1
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n/an/a 1.40E+3n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...


Citation and Details
More data for this
Ligand-Target Pair
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM154574
PNG
(N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-(napht...)
Show SMILES C[C@H](N1CCC(CC1)C(=O)NCc1ccc2OCOc2c1)c1cccc2ccccc12
Show InChI InChI=1/C26H28N2O3/c1-18(22-8-4-6-20-5-2-3-7-23(20)22)28-13-11-21(12-14-28)26(29)27-16-19-9-10-24-25(15-19)31-17-30-24/h2-10,15,18,21H,11-14,16-17H2,1H3,(H,27,29)/t18-/s2
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n/an/a 2.26E+3n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
done in a single pass in black 384-well plates (Matrix Technologies). The SARS-PLpro enzyme (20 nM final concentration) was prepared in an assay buff...


Citation and Details
More data for this
Ligand-Target Pair
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31520
PNG
(Naphthalene and Benzamide Derivative, 5h)
Show SMILES C[C@@H](NC(=O)c1ccccc1C)c1cccc2ccccc12
Show InChI InChI=1S/C20H19NO/c1-14-8-3-5-11-17(14)20(22)21-15(2)18-13-7-10-16-9-4-6-12-19(16)18/h3-13,15H,1-2H3,(H,21,22)/t15-/m1/s1
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n/an/a 2.30E+3n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31524
PNG
(5-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]...)
Show SMILES C[C@@H](NC(=O)c1cc(N)ccc1C)c1cccc2ccccc12
Show InChI InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1
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n/an/a 2.64E+3n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31527
PNG
(Substituted Benzamide Derivative, 40)
Show SMILES COCc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12
Show InChI InChI=1S/C21H22N2O2/c1-14(18-9-5-7-15-6-3-4-8-19(15)18)23-21(24)20-12-17(22)11-10-16(20)13-25-2/h3-12,14H,13,22H2,1-2H3,(H,23,24)/t14-/m1/s1
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n/an/a 2.70E+3n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31529
PNG
(Substituted Benzamide Derivative, 47)
Show SMILES C[C@@H](NC(=O)c1cc(CNC(=O)OC(C)(C)C)ccc1C)c1cccc2ccccc12
Show InChI InChI=1S/C26H30N2O3/c1-17-13-14-19(16-27-25(30)31-26(3,4)5)15-23(17)24(29)28-18(2)21-12-8-10-20-9-6-7-11-22(20)21/h6-15,18H,16H2,1-5H3,(H,27,30)(H,28,29)/t18-/m1/s1
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n/an/a 4.80E+3n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...


Citation and Details
More data for this
Ligand-Target Pair
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31526
PNG
(Substituted Benzamide Derivative, 33)
Show SMILES C[C@@H](NC(=O)c1cc(ccc1C)C#N)c1cccc2ccccc12
Show InChI InChI=1S/C21H18N2O/c1-14-10-11-16(13-22)12-20(14)21(24)23-15(2)18-9-5-7-17-6-3-4-8-19(17)18/h3-12,15H,1-2H3,(H,23,24)/t15-/m1/s1
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n/an/a 5.20E+3n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31508
PNG
(Substituted Benzamide Derivative, lead)
Show SMILES C[C@@H](NC(=O)c1ccccc1C)c1ccc2ccccc2c1
Show InChI InChI=1S/C20H19NO/c1-14-7-3-6-10-19(14)20(22)21-15(2)17-12-11-16-8-4-5-9-18(16)13-17/h3-13,15H,1-2H3,(H,21,22)/t15-/m1/s1
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n/an/a 8.70E+3n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31525
PNG
(Substituted Benzamide Derivative, 29)
Show SMILES Cc1ccc(N)cc1C(=O)NC(C)(C)c1cccc2ccccc12
Show InChI InChI=1S/C21H22N2O/c1-14-11-12-16(22)13-18(14)20(24)23-21(2,3)19-10-6-8-15-7-4-5-9-17(15)19/h4-13H,22H2,1-3H3,(H,23,24)
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n/an/a 1.11E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31514
PNG
(Naphthyl and Benzamide Derivative, 5f)
Show SMILES C[C@@H](NC(=O)c1c(C)cccc1C)c1ccc2ccccc2c1
Show InChI InChI=1S/C21H21NO/c1-14-7-6-8-15(2)20(14)21(23)22-16(3)18-12-11-17-9-4-5-10-19(17)13-18/h4-13,16H,1-3H3,(H,22,23)/t16-/m1/s1
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n/an/a 1.21E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31512
PNG
(Substituted Benzamide Derivative, 5d)
Show SMILES COc1cccc(c1)C(=O)N[C@H](C)c1ccc2ccccc2c1
Show InChI InChI=1S/C20H19NO2/c1-14(16-11-10-15-6-3-4-7-17(15)12-16)21-20(22)18-8-5-9-19(13-18)23-2/h3-14H,1-2H3,(H,21,22)/t14-/m1/s1
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n/an/a 1.35E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...


Citation and Details
More data for this
Ligand-Target Pair
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31509
PNG
(Substituted Benzamide Derivative, 5a)
Show SMILES C[C@@H](NC(=O)c1cccc(C)c1)c1ccc2ccccc2c1
Show InChI InChI=1S/C20H19NO/c1-14-6-5-9-19(12-14)20(22)21-15(2)17-11-10-16-7-3-4-8-18(16)13-17/h3-13,15H,1-2H3,(H,21,22)/t15-/m1/s1
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n/an/a 1.48E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...


Citation and Details
More data for this
Ligand-Target Pair
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31521
PNG
(Naphthalene and Benzamide Derivative, 21)
Show SMILES C[C@@H](N(C)C(=O)c1ccccc1C)c1cccc2ccccc12
Show InChI InChI=1S/C21H21NO/c1-15-9-4-6-12-18(15)21(23)22(3)16(2)19-14-8-11-17-10-5-7-13-20(17)19/h4-14,16H,1-3H3/t16-/m1/s1
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n/an/a 2.26E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31522
PNG
(Naphthalene and Benzamide Derivative, 23)
Show SMILES C[C@@H](NC(=O)c1ccc(N)cc1)c1cccc2ccccc12
Show InChI InChI=1S/C19H18N2O/c1-13(21-19(22)15-9-11-16(20)12-10-15)17-8-4-6-14-5-2-3-7-18(14)17/h2-13H,20H2,1H3,(H,21,22)/t13-/m1/s1
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n/an/a 2.48E+4n/an/an/an/a7.523



Purdue University



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IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...


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More data for this
Ligand-Target Pair
3D
3D Structure (docked)
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31510
PNG
(Substituted Benzamide Derivative, 5b)
Show SMILES C[C@@H](NC(=O)c1ccc(C)cc1)c1ccc2ccccc2c1
Show InChI InChI=1S/C20H19NO/c1-14-7-9-17(10-8-14)20(22)21-15(2)18-12-11-16-5-3-4-6-19(16)13-18/h3-13,15H,1-2H3,(H,21,22)/t15-/m1/s1
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n/an/a 2.91E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...


Citation and Details
More data for this
Ligand-Target Pair
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31516
PNG
(Naphthyl and Benzamide Derivative, 9)
Show SMILES C[C@@H](NC(=O)c1ccc(N)cc1)c1ccc2ccccc2c1
Show InChI InChI=1S/C19H18N2O/c1-13(21-19(22)15-8-10-18(20)11-9-15)16-7-6-14-4-2-3-5-17(14)12-16/h2-13H,20H2,1H3,(H,21,22)/t13-/m1/s1
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n/an/a 4.61E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31511
PNG
(Substituted Benzamide Derivative, 5c)
Show SMILES COc1ccccc1C(=O)N[C@H](C)c1ccc2ccccc2c1
Show InChI InChI=1S/C20H19NO2/c1-14(16-12-11-15-7-3-4-8-17(15)13-16)21-20(22)18-9-5-6-10-19(18)23-2/h3-14H,1-2H3,(H,21,22)/t14-/m1/s1
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n/an/a 9.00E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...


Citation and Details
More data for this
Ligand-Target Pair
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31513
PNG
(Substituted Benzamide Derivative, 5e)
Show SMILES COc1ccc(cc1)C(=O)N[C@H](C)c1ccc2ccccc2c1
Show InChI InChI=1S/C20H19NO2/c1-14(17-8-7-15-5-3-4-6-18(15)13-17)21-20(22)16-9-11-19(23-2)12-10-16/h3-14H,1-2H3,(H,21,22)/t14-/m1/s1
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n/an/a 1.49E+5n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...


Citation and Details
More data for this
Ligand-Target Pair
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM154575
PNG
(3-chloro-N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-o...)
Show SMILES CCOc1cccc2cc(oc12)-c1nnc(NC(=O)c2sc3ccccc3c2Cl)o1
Show InChI InChI=1S/C21H14ClN3O4S/c1-2-27-13-8-5-6-11-10-14(28-17(11)13)20-24-25-21(29-20)23-19(26)18-16(22)12-7-3-4-9-15(12)30-18/h3-10H,2H2,1H3,(H,23,25,26)
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n/an/an/a 3.14E+4n/an/an/an/an/a



University of Illinois at Chicago



Assay Description
Each PLpro enzyme was immobilized on a CM5 sensor chip using standard aminecoupling with running buffer HBS-P (10 mM HEPES, 150 mM NaCl, 0.05% surfac...


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More data for this
Ligand-Target Pair
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM154573
PNG
(8-(trifluoromethyl)-9H-purin-6-amine (4))
Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F
Show InChI InChI=1S/C6H4F3N5/c7-6(8,9)5-13-2-3(10)11-1-12-4(2)14-5/h1H,(H3,10,11,12,13,14)
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n/an/an/a 2.63E+4n/an/an/an/an/a



University of Illinois at Chicago



Assay Description
Each PLpro enzyme was immobilized on a CM5 sensor chip using standard aminecoupling with running buffer HBS-P (10 mM HEPES, 150 mM NaCl, 0.05% surfac...


Citation and Details
More data for this
Ligand-Target Pair
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31518
PNG
(Naphthyl and Benzamide Derivative, 14 | racemic)
Show SMILES CCC(NC(=O)c1ccccc1C)c1ccc2ccccc2c1
Show InChI InChI=1S/C21H21NO/c1-3-20(22-21(23)19-11-7-4-8-15(19)2)18-13-12-16-9-5-6-10-17(16)14-18/h4-14,20H,3H2,1-2H3,(H,22,23)
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n/an/an/an/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...


Citation and Details
More data for this
Ligand-Target Pair
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31517
PNG
(Naphthyl and Benzamide Derivative, 8)
Show SMILES C[C@@H](NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)c1ccc2ccccc2c1
Show InChI InChI=1S/C24H26N2O3/c1-16(19-10-9-17-7-5-6-8-20(17)15-19)25-22(27)18-11-13-21(14-12-18)26-23(28)29-24(2,3)4/h5-16H,1-4H3,(H,25,27)(H,26,28)/t16-/m1/s1
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n/an/an/an/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...


Citation and Details
More data for this
Ligand-Target Pair
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31515
PNG
(Naphthyl and Benzamide Derivative, 5g)
Show SMILES C[C@@H](NC(=O)c1ccccc1O)c1ccc2ccccc2c1
Show InChI InChI=1S/C19H17NO2/c1-13(20-19(22)17-8-4-5-9-18(17)21)15-11-10-14-6-2-3-7-16(14)12-15/h2-13,21H,1H3,(H,20,22)/t13-/m1/s1
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n/an/an/an/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...


Citation and Details
More data for this
Ligand-Target Pair
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31519
PNG
(Naphthyl and Benzamide Derivative, 17 | racemic)
Show SMILES Cc1ccccc1C(=O)NC(c1ccccc1)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H21NO/c1-18-9-5-8-14-23(18)25(27)26-24(20-11-3-2-4-12-20)22-16-15-19-10-6-7-13-21(19)17-22/h2-17,24H,1H3,(H,26,27)
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n/an/an/an/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...


Citation and Details
More data for this
Ligand-Target Pair