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Compile Data Set for Download or QSAR

Found 52 hits with Last Name = 'baker' and Initial = 'sc'   
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
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31531
PNG
(Substituted Benzamide Derivative, 2 | med.21724, C...)
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...


J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31523
PNG
(Compound 6 | Naphthalene and Benzamide Derivative,...)
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...


J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
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...


J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
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...


J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
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...


J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
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...


J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
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...


J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
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...


J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
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...


J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
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 | med.21724...)
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...


J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50477129
PNG
(CHEMBL397154)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C
Show InChI InChI=1S/C30H51N5O9/c1-9-43-23(37)11-10-20(15-19-12-13-31-25(19)38)32-26(39)21(14-17(2)3)33-28(41)24(18(4)5)35-27(40)22(16-36)34-29(42)44-30(6,7)8/h10-11,17-22,24,36H,9,12-16H2,1-8H3,(H,31,38)(H,32,39)(H,33,41)(H,34,42)(H,35,40)/b11-10+/t19-,20+,21-,22-,24-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of SARS-CoV 3C-like protease by FRET based microplate assay


Bioorg Med Chem Lett 17: 5876-80 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.031
BindingDB Entry DOI: 10.7270/Q2DJ5JC9
More data for this
Ligand-Target Pair
SARS Coronavirus Coronavirus Papain-Like Protease


(Human SARS coronavirus (SARS-CoV))
BDBM31525
PNG
(Substituted Benzamide Derivative, 29 | med.21724, ...)
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...


J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
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...


J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
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...


J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
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...


J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50477130
PNG
(CHEMBL235873)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C
Show InChI InChI=1S/C33H49N5O9/c1-7-46-26(40)14-13-23(18-22-15-16-34-28(22)41)35-29(42)24(17-21-11-9-8-10-12-21)36-31(44)27(20(2)3)38-30(43)25(19-39)37-32(45)47-33(4,5)6/h8-14,20,22-25,27,39H,7,15-19H2,1-6H3,(H,34,41)(H,35,42)(H,36,44)(H,37,45)(H,38,43)/b14-13+/t22-,23+,24-,25-,27-/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of SARS-CoV 3C-like protease by FRET based microplate assay


Bioorg Med Chem Lett 17: 5876-80 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.031
BindingDB Entry DOI: 10.7270/Q2DJ5JC9
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(Human coronavirus NL63)
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 1.80E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human coronavirus NL63 PLP2 (amino acids 1565 to 1894) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction of AMC rele...


J Med Chem 57: 2393-412 (2014)


Article DOI: 10.1021/jm401712t
BindingDB Entry DOI: 10.7270/Q2KK9DBM
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 | med.217...)
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...


J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
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



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...


J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
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...


J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 21


(Homo sapiens (Human))
BDBM50007791
PNG
(CHEMBL3233815 | med.21724, Compound 168)
Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1cccc(F)c1)c1cccc2ccccc12
Show InChI InChI=1S/C25H27FN2O/c1-18(23-11-5-8-20-7-2-3-10-24(20)23)28-14-12-21(13-15-28)25(29)27-17-19-6-4-9-22(26)16-19/h2-11,16,18,21H,12-15,17H2,1H3,(H,27,29)/t18-/m1/s1
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n/an/a>3.10E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human USP21 using Ub-rhodamine 110 as substrate


J Med Chem 57: 2393-412 (2014)


Article DOI: 10.1021/jm401712t
BindingDB Entry DOI: 10.7270/Q2KK9DBM
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 21


(Homo sapiens (Human))
BDBM50007788
PNG
(CHEMBL3233809 | med.21724, Compound 167)
Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1cccc(NC(C)=O)c1)c1cccc2ccccc12
Show InChI InChI=1S/C27H31N3O2/c1-19(25-12-6-9-22-8-3-4-11-26(22)25)30-15-13-23(14-16-30)27(32)28-18-21-7-5-10-24(17-21)29-20(2)31/h3-12,17,19,23H,13-16,18H2,1-2H3,(H,28,32)(H,29,31)/t19-/m1/s1
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n/an/a>3.10E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human USP21 using Ub-rhodamine 110 as substrate


J Med Chem 57: 2393-412 (2014)


Article DOI: 10.1021/jm401712t
BindingDB Entry DOI: 10.7270/Q2KK9DBM
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 21


(Homo sapiens (Human))
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>3.10E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human USP21 using Ub-rhodamine 110 as substrate


J Med Chem 57: 2393-412 (2014)


Article DOI: 10.1021/jm401712t
BindingDB Entry DOI: 10.7270/Q2KK9DBM
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 21


(Homo sapiens (Human))
BDBM50007790
PNG
(CHEMBL3233814 | med.21724, Compound 169)
Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1ccc(F)cc1)c1cccc2ccccc12
Show InChI InChI=1S/C25H27FN2O/c1-18(23-8-4-6-20-5-2-3-7-24(20)23)28-15-13-21(14-16-28)25(29)27-17-19-9-11-22(26)12-10-19/h2-12,18,21H,13-17H2,1H3,(H,27,29)/t18-/m1/s1
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n/an/a>3.10E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human USP21 using Ub-rhodamine 110 as substrate


J Med Chem 57: 2393-412 (2014)


Article DOI: 10.1021/jm401712t
BindingDB Entry DOI: 10.7270/Q2KK9DBM
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(Human coronavirus NL63)
BDBM50007791
PNG
(CHEMBL3233815 | med.21724, Compound 168)
Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1cccc(F)c1)c1cccc2ccccc12
Show InChI InChI=1S/C25H27FN2O/c1-18(23-11-5-8-20-7-2-3-10-24(20)23)28-14-12-21(13-15-28)25(29)27-17-19-6-4-9-22(26)16-19/h2-11,16,18,21H,12-15,17H2,1H3,(H,27,29)/t18-/m1/s1
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n/an/a 3.30E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human coronavirus NL63 PLP2 (amino acids 1565 to 1894) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction of AMC rele...


J Med Chem 57: 2393-412 (2014)


Article DOI: 10.1021/jm401712t
BindingDB Entry DOI: 10.7270/Q2KK9DBM
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(Human coronavirus NL63)
BDBM50007792
PNG
(CHEMBL3233808)
Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1ccc(NC(C)=O)cc1)c1cccc2ccccc12
Show InChI InChI=1S/C27H31N3O2/c1-19(25-9-5-7-22-6-3-4-8-26(22)25)30-16-14-23(15-17-30)27(32)28-18-21-10-12-24(13-11-21)29-20(2)31/h3-13,19,23H,14-18H2,1-2H3,(H,28,32)(H,29,31)/t19-/m1/s1
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n/an/a 3.70E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human coronavirus NL63 PLP2 (amino acids 1565 to 1894) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction of AMC rele...


J Med Chem 57: 2393-412 (2014)


Article DOI: 10.1021/jm401712t
BindingDB Entry DOI: 10.7270/Q2KK9DBM
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(Human coronavirus NL63)
BDBM50007793
PNG
(CHEMBL3233813)
Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1ccc(F)c(F)c1)c1cccc2ccccc12
Show InChI InChI=1S/C25H26F2N2O/c1-17(21-8-4-6-19-5-2-3-7-22(19)21)29-13-11-20(12-14-29)25(30)28-16-18-9-10-23(26)24(27)15-18/h2-10,15,17,20H,11-14,16H2,1H3,(H,28,30)/t17-/m1/s1
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n/an/a 4.40E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human coronavirus NL63 PLP2 (amino acids 1565 to 1894) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction of AMC rele...


J Med Chem 57: 2393-412 (2014)


Article DOI: 10.1021/jm401712t
BindingDB Entry DOI: 10.7270/Q2KK9DBM
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM11245
PNG
(AG7088 analogue 1c | CHEMBL194398 | ethyl (2E,4S)-...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccccc1
Show InChI InChI=1S/C31H40N4O7/c1-5-41-27(37)12-11-24(17-22-13-14-32-29(22)38)33-30(39)23(16-21-9-7-6-8-10-21)18-26(36)28(19(2)3)34-31(40)25-15-20(4)42-35-25/h6-12,15,19,22-24,28H,5,13-14,16-18H2,1-4H3,(H,32,38)(H,33,39)(H,34,40)/b12-11+/t22-,23+,24+,28-/m0/s1
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n/an/a 4.50E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibitory concentration required for antiviral activity against SARS-CoV 3CLpro protease


J Med Chem 48: 6767-71 (2005)


Article DOI: 10.1021/jm050548m
BindingDB Entry DOI: 10.7270/Q28W3CVZ
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(Human coronavirus NL63)
BDBM50007788
PNG
(CHEMBL3233809 | med.21724, Compound 167)
Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1cccc(NC(C)=O)c1)c1cccc2ccccc12
Show InChI InChI=1S/C27H31N3O2/c1-19(25-12-6-9-22-8-3-4-11-26(22)25)30-15-13-23(14-16-30)27(32)28-18-21-7-5-10-24(17-21)29-20(2)31/h3-12,17,19,23H,13-16,18H2,1-2H3,(H,28,32)(H,29,31)/t19-/m1/s1
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n/an/a 4.60E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human coronavirus NL63 PLP2 (amino acids 1565 to 1894) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction of AMC rele...


J Med Chem 57: 2393-412 (2014)


Article DOI: 10.1021/jm401712t
BindingDB Entry DOI: 10.7270/Q2KK9DBM
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...


J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Replicase polyprotein 1a


(Human coronavirus NL63)
BDBM50007794
PNG
(CHEMBL3233822)
Show SMILES COc1cc(CNC(=O)C2CCN(CC2)[C@H](C)c2cccc3ccccc23)ccn1
Show InChI InChI=1S/C25H29N3O2/c1-18(22-9-5-7-20-6-3-4-8-23(20)22)28-14-11-21(12-15-28)25(29)27-17-19-10-13-26-24(16-19)30-2/h3-10,13,16,18,21H,11-12,14-15,17H2,1-2H3,(H,27,29)/t18-/m1/s1
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n/an/a 5.90E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human coronavirus NL63 PLP2 (amino acids 1565 to 1894) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction of AMC rele...


J Med Chem 57: 2393-412 (2014)


Article DOI: 10.1021/jm401712t
BindingDB Entry DOI: 10.7270/Q2KK9DBM
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50176014
PNG
((S,E)-ethyl 4-((2R,5S)-6-methyl-2-(3-methylbut-2-e...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C
Show InChI InChI=1S/C29H42N4O7/c1-7-39-25(35)11-10-22(15-21-12-13-30-27(21)36)31-28(37)20(9-8-17(2)3)16-24(34)26(18(4)5)32-29(38)23-14-19(6)40-33-23/h8,10-11,14,18,20-22,26H,7,9,12-13,15-16H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)/b11-10+/t20-,21+,22-,26+/m1/s1
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n/an/a 7.00E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibitory concentration required for antiviral activity against SARS-CoV 3CLpro protease


J Med Chem 48: 6767-71 (2005)


Article DOI: 10.1021/jm050548m
BindingDB Entry DOI: 10.7270/Q28W3CVZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50477128
PNG
(CHEMBL238217 | GRL-0155S)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C
Show InChI InChI=1S/C32H52N4O9/c1-9-44-26(39)13-12-23(16-22-14-15-33-28(22)40)34-29(41)21(11-10-19(2)3)17-25(38)27(20(4)5)36-30(42)24(18-37)35-31(43)45-32(6,7)8/h10,12-13,20-24,27,37H,9,11,14-18H2,1-8H3,(H,33,40)(H,34,41)(H,35,43)(H,36,42)/b13-12+/t21-,22+,23-,24+,27+/m1/s1
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n/an/a 8.00E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of SARS-CoV 3C-like protease by FRET based microplate assay


Bioorg Med Chem Lett 17: 5876-80 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.031
BindingDB Entry DOI: 10.7270/Q2DJ5JC9
More data for this
Ligand-Target Pair
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...


J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 20


(Homo sapiens (Human))
BDBM50007791
PNG
(CHEMBL3233815 | med.21724, Compound 168)
Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1cccc(F)c1)c1cccc2ccccc12
Show InChI InChI=1S/C25H27FN2O/c1-18(23-11-5-8-20-7-2-3-10-24(20)23)28-14-12-21(13-15-28)25(29)27-17-19-6-4-9-22(26)16-19/h2-11,16,18,21H,12-15,17H2,1H3,(H,27,29)/t18-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human USP20 using Ub-rhodamine 110 as substrate


J Med Chem 57: 2393-412 (2014)


Article DOI: 10.1021/jm401712t
BindingDB Entry DOI: 10.7270/Q2KK9DBM
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 20


(Homo sapiens (Human))
BDBM50007790
PNG
(CHEMBL3233814 | med.21724, Compound 169)
Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1ccc(F)cc1)c1cccc2ccccc12
Show InChI InChI=1S/C25H27FN2O/c1-18(23-8-4-6-20-5-2-3-7-24(20)23)28-15-13-21(14-16-28)25(29)27-17-19-9-11-22(26)12-10-19/h2-12,18,21H,13-17H2,1H3,(H,27,29)/t18-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human USP20 using Ub-rhodamine 110 as substrate


J Med Chem 57: 2393-412 (2014)


Article DOI: 10.1021/jm401712t
BindingDB Entry DOI: 10.7270/Q2KK9DBM
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 20


(Homo sapiens (Human))
BDBM50007788
PNG
(CHEMBL3233809 | med.21724, Compound 167)
Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1cccc(NC(C)=O)c1)c1cccc2ccccc12
Show InChI InChI=1S/C27H31N3O2/c1-19(25-12-6-9-22-8-3-4-11-26(22)25)30-15-13-23(14-16-30)27(32)28-18-21-7-5-10-24(17-21)29-20(2)31/h3-12,17,19,23H,13-16,18H2,1-2H3,(H,28,32)(H,29,31)/t19-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human USP20 using Ub-rhodamine 110 as substrate


J Med Chem 57: 2393-412 (2014)


Article DOI: 10.1021/jm401712t
BindingDB Entry DOI: 10.7270/Q2KK9DBM
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 8


(Homo sapiens (Human))
BDBM50007791
PNG
(CHEMBL3233815 | med.21724, Compound 168)
Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1cccc(F)c1)c1cccc2ccccc12
Show InChI InChI=1S/C25H27FN2O/c1-18(23-11-5-8-20-7-2-3-10-24(20)23)28-14-12-21(13-15-28)25(29)27-17-19-6-4-9-22(26)16-19/h2-11,16,18,21H,12-15,17H2,1H3,(H,27,29)/t18-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human USP8 using Ub-rhodamine 110 as substrate


J Med Chem 57: 2393-412 (2014)


Article DOI: 10.1021/jm401712t
BindingDB Entry DOI: 10.7270/Q2KK9DBM
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 8


(Homo sapiens (Human))
BDBM50007790
PNG
(CHEMBL3233814 | med.21724, Compound 169)
Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1ccc(F)cc1)c1cccc2ccccc12
Show InChI InChI=1S/C25H27FN2O/c1-18(23-8-4-6-20-5-2-3-7-24(20)23)28-15-13-21(14-16-28)25(29)27-17-19-9-11-22(26)12-10-19/h2-12,18,21H,13-17H2,1H3,(H,27,29)/t18-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human USP8 using Ub-rhodamine 110 as substrate


J Med Chem 57: 2393-412 (2014)


Article DOI: 10.1021/jm401712t
BindingDB Entry DOI: 10.7270/Q2KK9DBM
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 8


(Homo sapiens (Human))
BDBM50007788
PNG
(CHEMBL3233809 | med.21724, Compound 167)
Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1cccc(NC(C)=O)c1)c1cccc2ccccc12
Show InChI InChI=1S/C27H31N3O2/c1-19(25-12-6-9-22-8-3-4-11-26(22)25)30-15-13-23(14-16-30)27(32)28-18-21-7-5-10-24(17-21)29-20(2)31/h3-12,17,19,23H,13-16,18H2,1-2H3,(H,28,32)(H,29,31)/t19-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human USP8 using Ub-rhodamine 110 as substrate


J Med Chem 57: 2393-412 (2014)


Article DOI: 10.1021/jm401712t
BindingDB Entry DOI: 10.7270/Q2KK9DBM
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 8


(Homo sapiens (Human))
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>1.00E+5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human USP8 using Ub-rhodamine 110 as substrate


J Med Chem 57: 2393-412 (2014)


Article DOI: 10.1021/jm401712t
BindingDB Entry DOI: 10.7270/Q2KK9DBM
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 2


(Homo sapiens (Human))
BDBM50007788
PNG
(CHEMBL3233809 | med.21724, Compound 167)
Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1cccc(NC(C)=O)c1)c1cccc2ccccc12
Show InChI InChI=1S/C27H31N3O2/c1-19(25-12-6-9-22-8-3-4-11-26(22)25)30-15-13-23(14-16-30)27(32)28-18-21-7-5-10-24(17-21)29-20(2)31/h3-12,17,19,23H,13-16,18H2,1-2H3,(H,28,32)(H,29,31)/t19-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human USP2 using Ub-rhodamine 110 as substrate


J Med Chem 57: 2393-412 (2014)


Article DOI: 10.1021/jm401712t
BindingDB Entry DOI: 10.7270/Q2KK9DBM
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 7


(Homo sapiens (Human))
BDBM50007788
PNG
(CHEMBL3233809 | med.21724, Compound 167)
Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1cccc(NC(C)=O)c1)c1cccc2ccccc12
Show InChI InChI=1S/C27H31N3O2/c1-19(25-12-6-9-22-8-3-4-11-26(22)25)30-15-13-23(14-16-30)27(32)28-18-21-7-5-10-24(17-21)29-20(2)31/h3-12,17,19,23H,13-16,18H2,1-2H3,(H,28,32)(H,29,31)/t19-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human USP7 using Ub-rhodamine 110 as substrate


J Med Chem 57: 2393-412 (2014)


Article DOI: 10.1021/jm401712t
BindingDB Entry DOI: 10.7270/Q2KK9DBM
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...


J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50477127
PNG
(CHEMBL393608)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C
Show InChI InChI=1S/C27H41N5O7/c1-7-38-22(33)9-8-19(14-18-10-11-28-24(18)34)29-25(35)20(12-15(2)3)30-27(37)23(16(4)5)31-26(36)21-13-17(6)39-32-21/h8-9,13,15-16,18-20,23H,7,10-12,14H2,1-6H3,(H,28,34)(H,29,35)(H,30,37)(H,31,36)/b9-8+/t18-,19+,20-,23-/m0/s1
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n/an/a 2.00E+5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of SARS-CoV 3C-like protease by FRET based microplate assay


Bioorg Med Chem Lett 17: 5876-80 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.031
BindingDB Entry DOI: 10.7270/Q2DJ5JC9
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11249
PNG
(AG7088 analogue 2c | ethyl (2E,4S)-4-[(2S)-2-[(2S)...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C
Show InChI InChI=1S/C30H39N5O7/c1-5-41-25(36)12-11-22(17-21-13-14-31-27(21)37)32-28(38)23(16-20-9-7-6-8-10-20)33-30(40)26(18(2)3)34-29(39)24-15-19(4)42-35-24/h6-12,15,18,21-23,26H,5,13-14,16-17H2,1-4H3,(H,31,37)(H,32,38)(H,33,40)(H,34,39)/b12-11+/t21-,22+,23-,26-/m0/s1
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n/an/a 3.00E+5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of SARS-CoV 3C-like protease by FRET based microplate assay


Bioorg Med Chem Lett 17: 5876-80 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.031
BindingDB Entry DOI: 10.7270/Q2DJ5JC9
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50176014
PNG
((S,E)-ethyl 4-((2R,5S)-6-methyl-2-(3-methylbut-2-e...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C
Show InChI InChI=1S/C29H42N4O7/c1-7-39-25(35)11-10-22(15-21-12-13-30-27(21)36)31-28(37)20(9-8-17(2)3)16-24(34)26(18(4)5)32-29(38)23-14-19(6)40-33-23/h8,10-11,14,18,20-22,26H,7,9,12-13,15-16H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)/b11-10+/t20-,21+,22-,26+/m1/s1
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n/an/a 8.00E+5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of SARS-CoV 3C-like protease by FRET based microplate assay


Bioorg Med Chem Lett 17: 5876-80 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.031
BindingDB Entry DOI: 10.7270/Q2DJ5JC9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11245
PNG
(AG7088 analogue 1c | CHEMBL194398 | ethyl (2E,4S)-...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccccc1
Show InChI InChI=1S/C31H40N4O7/c1-5-41-27(37)12-11-24(17-22-13-14-32-29(22)38)33-30(39)23(16-21-9-7-6-8-10-21)18-26(36)28(19(2)3)34-31(40)25-15-20(4)42-35-25/h6-12,15,19,22-24,28H,5,13-14,16-18H2,1-4H3,(H,32,38)(H,33,39)(H,34,40)/b12-11+/t22-,23+,24+,28-/m0/s1
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n/an/a 8.70E+5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of SARS-CoV 3C-like protease by FRET based microplate assay


Bioorg Med Chem Lett 17: 5876-80 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.031
BindingDB Entry DOI: 10.7270/Q2DJ5JC9
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...


J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
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...


J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
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