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Compile Data Set for Download or QSAR

Found 379 hits Enz. Inhib. hit(s) with Target = '3C-like proteinase (3CL-PRO)'   
Target/Host
(Institution)
LigandTarget/Host
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
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11234
PNG
((2S)-N-(2-chloro-4-nitrophenyl)-2-{[4-(dimethylami...)
Show SMILES CN(C)c1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(cc1Cl)[N+]([O-])=O
Show InChI InChI=1/C24H23ClN4O4/c1-28(2)18-10-8-17(9-11-18)23(30)27-22(14-16-6-4-3-5-7-16)24(31)26-21-13-12-19(29(32)33)15-20(21)25/h3-13,15,22H,14H2,1-2H3,(H,26,31)(H,27,30)/t22-/s2
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30 -42.9 60n/an/an/an/a7.025



National Taiwan University



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 48: 4469-73 (2005)


Article DOI: 10.1021/jm050184y
BindingDB Entry DOI: 10.7270/Q20K26S1
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495206
PNG
(CHEMBL3105073)
Show SMILES Clc1cc(CSC(=S)NCc2cccnc2)c(Cl)s1
Show InChI InChI=1S/C12H10Cl2N2S3/c13-10-4-9(11(14)19-10)7-18-12(17)16-6-8-2-1-3-15-5-8/h1-5H,6-7H2,(H,16,17)
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n/an/a 160n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50273967
PNG
(CHEMBL2441741)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C34H40N4O6/c1-22(2)17-29(32(41)36-27(20-39)18-26-15-16-35-31(26)40)37-33(42)30(38-34(43)44-21-23-9-4-3-5-10-23)19-25-13-8-12-24-11-6-7-14-28(24)25/h3-14,20,22,26-27,29-30H,15-19,21H2,1-2H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t26-,27-,29-,30-/m0/s1
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n/an/a 230n/an/an/an/an/an/a



Kansas State University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease by FRET assay


Bioorg Med Chem Lett 23: 6317-20 (2013)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11292
PNG
(1,5-dichloro-2-{[2,6-dinitro-4-(trifluoromethyl)be...)
Show SMILES Cc1cc(c(Cl)cc1Cl)S(=O)(=O)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C14H7Cl2F3N2O6S/c1-6-2-12(9(16)5-8(6)15)28(26,27)13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3
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n/an/a 300n/an/an/an/a7.025



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50494125
PNG
(CHEMBL2441745)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC(C)C
Show InChI InChI=1S/C38H47N5O7/c1-23(2)19-31(35(46)41-30(21-28-17-18-39-34(28)45)33(44)37(48)40-24(3)4)42-36(47)32(43-38(49)50-22-25-11-6-5-7-12-25)20-27-15-10-14-26-13-8-9-16-29(26)27/h5-16,23-24,28,30-32H,17-22H2,1-4H3,(H,39,45)(H,40,48)(H,41,46)(H,42,47)(H,43,49)/t28-,30-,31-,32-/m0/s1
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n/an/a 610n/an/an/an/an/an/a



Kansas State University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease by FRET assay


Bioorg Med Chem Lett 23: 6317-20 (2013)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM420957
PNG
(US9975885, Compound 55)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1ccc(Cl)c(F)c1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C33H30ClFN6O3/c1-21(2)32(43)37-24-13-15-25(16-14-24)41(30(42)20-40-29-11-7-6-10-28(29)38-39-40)31(23-12-17-26(34)27(35)18-23)33(44)36-19-22-8-4-3-5-9-22/h3-18,21,31H,19-20H2,1-2H3,(H,36,44)(H,37,43)
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n/an/a 800n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...


US Patent US9975885 (2018)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11293
PNG
(4-({4-[(2,3,3-trichloroprop-2-enoyl)oxy]benzene}su...)
Show SMILES ClC(Cl)=C(Cl)C(=O)Oc1ccc(cc1)S(=O)(=O)c1ccc(OC(=O)C(Cl)=C(Cl)Cl)cc1
Show InChI InChI=1S/C18H8Cl6O6S/c19-13(15(21)22)17(25)29-9-1-5-11(6-2-9)31(27,28)12-7-3-10(4-8-12)30-18(26)14(20)16(23)24/h1-8H
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n/an/a 900n/an/an/an/a7.025



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495212
PNG
(CHEMBL1876821)
Show SMILES CN(CC(=O)NC1CCCC1)S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C14H19ClN2O3S/c1-17(10-14(18)16-12-6-2-3-7-12)21(19,20)13-8-4-5-11(15)9-13/h4-5,8-9,12H,2-3,6-7,10H2,1H3,(H,16,18)
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n/an/a 940n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11261
PNG
(dipeptidomimetic unsaturated ester 18c | ethyl (2E...)
Show SMILES CCOC(=O)\C=C\[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C\c1ccc(cc1)N(C)C
Show InChI InChI=1/C33H37N3O4/c1-4-40-32(38)22-18-28(23-26-11-7-5-8-12-26)34-33(39)30(24-27-13-9-6-10-14-27)35-31(37)21-17-25-15-19-29(20-16-25)36(2)3/h5-22,28,30H,4,23-24H2,1-3H3,(H,34,39)(H,35,37)/b21-17+,22-18+/t28-,30+/s2
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520 -35.9 1.00E+3n/an/an/an/a7.025



National Taiwan University



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


Bioorg Med Chem 13: 5240-52 (2005)


Article DOI: 10.1016/j.bmc.2005.05.065
BindingDB Entry DOI: 10.7270/Q2VT1Q9R
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50494994
PNG
(CHEMBL3099526)
Show SMILES CC1CCN(CC1)S(=O)(=O)c1ccc2N(C)C(=O)C(=O)c2c1
Show InChI InChI=1S/C15H18N2O4S/c1-10-5-7-17(8-6-10)22(20,21)11-3-4-13-12(9-11)14(18)15(19)16(13)2/h3-4,9-10H,5-8H2,1-2H3
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n/an/a 1.04E+3n/an/an/an/an/an/a



Tianjin University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay


Bioorg Med Chem 22: 292-302 (2014)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM420352
PNG
(US9975885, Compound 13)
Show SMILES COc1ccc(cc1)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C(C)C)cc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C34H34N6O4/c1-23(2)33(42)36-26-15-17-27(18-16-26)40(31(41)22-39-30-12-8-7-11-29(30)37-38-39)32(25-13-19-28(44-3)20-14-25)34(43)35-21-24-9-5-4-6-10-24/h4-20,23,32H,21-22H2,1-3H3,(H,35,43)(H,36,42)
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n/an/a 1.10E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...


US Patent US9975885 (2018)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495001
PNG
(CHEMBL3099541)
Show SMILES CC1CCN(CC1)S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1
Show InChI InChI=1S/C14H16N2O4S/c1-9-4-6-16(7-5-9)21(19,20)10-2-3-12-11(8-10)13(17)14(18)15-12/h2-3,8-9H,4-7H2,1H3,(H,15,17,18)
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n/an/a 1.18E+3n/an/an/an/an/an/a



Tianjin University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay


Bioorg Med Chem 22: 292-302 (2014)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM420337
PNG
(US9975885, Compound 1P)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccc(F)c1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C33H31FN6O3/c1-22(2)32(42)36-26-15-17-27(18-16-26)40(30(41)21-39-29-14-7-6-13-28(29)37-38-39)31(24-11-8-12-25(34)19-24)33(43)35-20-23-9-4-3-5-10-23/h3-19,22,31H,20-21H2,1-2H3,(H,35,43)(H,36,42)
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n/an/a 1.60E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...


US Patent US9975885 (2018)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495009
PNG
(CHEMBL3099527)
Show SMILES CC1CCN(CC1)S(=O)(=O)c1ccc2N(Cc3ccccc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C21H22N2O4S/c1-15-9-11-22(12-10-15)28(26,27)17-7-8-19-18(13-17)20(24)21(25)23(19)14-16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3
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n/an/a 1.69E+3n/an/an/an/an/an/a



Tianjin University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay


Bioorg Med Chem 22: 292-302 (2014)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM420993
PNG
(US9975885, Compound 47)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CCCC1)c1cccnc1)C(=O)c1c[nH]cn1
Show InChI InChI=1/C26H31N5O2/c1-26(2,3)19-10-12-21(13-11-19)31(25(33)22-16-28-17-29-22)23(18-7-6-14-27-15-18)24(32)30-20-8-4-5-9-20/h6-7,10-17,20,23H,4-5,8-9H2,1-3H3,(H,28,29)(H,30,32)
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n/an/a 1.70E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...


US Patent US9975885 (2018)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM420980
PNG
(US9975885, Compound 37)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NCc1ccccc1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C31H28N6O3S/c38-28(19-36-27-9-5-4-8-26(27)34-35-36)37(25-14-12-24(13-15-25)33-30(39)22-10-11-22)29(23-16-17-41-20-23)31(40)32-18-21-6-2-1-3-7-21/h1-9,12-17,20,22,29H,10-11,18-19H2,(H,32,40)(H,33,39)
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n/an/a 2.00E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...


US Patent US9975885 (2018)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480131
PNG
(CHEMBL478119)
Show SMILES CCN1\C(Sc2ccccc12)=C/C=C/C1=C/C(/CC(C)C1)=C/c1sc2ccccc2[n+]1CC
Show InChI InChI=1S/C29H31N2S2/c1-4-30-24-12-6-8-14-26(24)32-28(30)16-10-11-22-17-21(3)18-23(19-22)20-29-31(5-2)25-13-7-9-15-27(25)33-29/h6-16,19-21H,4-5,17-18H2,1-3H3/q+1
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n/an/a 2.00E+3n/an/an/an/an/an/a



National Health Research Institute

Curated by ChEMBL


Assay Description
Inhibition of SARS Coronavirus 3C-like protease expressed in Escherichia coli


Antimicrob Agents Chemother 51: 3924-31 (2007)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50458462
PNG
(CHEMBL4214066)
Show SMILES CC(C)C[C@H](NC(=O)OC1CCN(CC1)C(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C24H40N4O7/c1-15(2)12-19(21(31)26-17(14-29)13-16-6-9-25-20(16)30)27-22(32)34-18-7-10-28(11-8-18)23(33)35-24(3,4)5/h14-19H,6-13H2,1-5H3,(H,25,30)(H,26,31)(H,27,32)/t16-,17-,19-/m0/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition meas...


Eur J Med Chem 150: 334-346 (2018)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
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/a 2.20E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...


Bioorg Med Chem 22: 167-77 (2014)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495000
PNG
(CHEMBL3099542)
Show SMILES CC1CCCCN1S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1
Show InChI InChI=1S/C14H16N2O4S/c1-9-4-2-3-7-16(9)21(19,20)10-5-6-12-11(8-10)13(17)14(18)15-12/h5-6,8-9H,2-4,7H2,1H3,(H,15,17,18)
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n/an/a 2.25E+3n/an/an/an/an/an/a



Tianjin University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay


Bioorg Med Chem 22: 292-302 (2014)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM420996
PNG
(US9975885, Compound 77)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CCCCC1)c1cccnc1)C(=O)c1c[nH]cn1
Show InChI InChI=1/C27H33N5O2/c1-27(2,3)20-11-13-22(14-12-20)32(26(34)23-17-29-18-30-23)24(19-8-7-15-28-16-19)25(33)31-21-9-5-4-6-10-21/h7-8,11-18,21,24H,4-6,9-10H2,1-3H3,(H,29,30)(H,31,33)
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n/an/a 2.30E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...


US Patent US9975885 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480130
PNG
(CHEMBL541163)
Show SMILES [Cl-].CCN1\C(Sc2ccc(cc12)-c1nc2ccccc2s1)=C/C=C/c1sc2ccc(cc2[n+]1CC)-c1nc2ccccc2s1
Show InChI InChI=1S/C35H27N4S4.ClH/c1-3-38-26-20-22(34-36-24-10-5-7-12-28(24)42-34)16-18-30(26)40-32(38)14-9-15-33-39(4-2)27-21-23(17-19-31(27)41-33)35-37-25-11-6-8-13-29(25)43-35;/h5-21H,3-4H2,1-2H3;1H/q+1;/p-1
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n/an/a 2.50E+3n/an/an/an/an/an/a



National Health Research Institute

Curated by ChEMBL


Assay Description
Inhibition of SARS Coronavirus 3C-like protease expressed in Escherichia coli


Antimicrob Agents Chemother 51: 3924-31 (2007)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50481948
PNG
(IGUESTERIN | Iguesterin)
Show SMILES CC1=CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(C)=C(O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1
Show InChI InChI=1S/C28H36O2/c1-17-9-10-25(3)11-13-27(5)22-8-7-19-18(2)24(30)21(29)16-20(19)26(22,4)12-14-28(27,6)23(25)15-17/h7-9,16,23,30H,10-15H2,1-6H3/t23-,25-,26+,27-,28+/m1/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of FRET peptide for 60 mins


Bioorg Med Chem Lett 20: 1873-6 (2010)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50259983
PNG
(CHEMBL508791 | US10106521, Compound Dieckol | diec...)
Show SMILES Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4cc(Oc5c(O)cc(Oc6c(O)cc(O)c7Oc8cc(O)cc(O)c8Oc67)cc5O)cc(O)c4Oc23)c1
Show InChI InChI=1S/C36H22O18/c37-12-1-13(38)3-15(2-12)49-31-22(44)10-25(47)34-35(31)54-30-21(43)8-17(9-27(30)52-34)48-28-19(41)6-16(7-20(28)42)50-32-23(45)11-24(46)33-36(32)53-29-18(40)4-14(39)5-26(29)51-33/h1-11,37-47H
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n/an/a 2.70E+3n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant SARS coronavirus 3C-like protease trans-cleavage activity expressed in Escherichia coli BL21 (DE3) u...


Bioorg Med Chem 21: 3730-7 (2013)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50297254
PNG
(3-[2-(3,4-Dihydroxy-phenyl)-3,5-dihydroxy-4-oxo-4H...)
Show SMILES Oc1ccc(cc1O)-c1oc2cc(OCc3cccc(c3)C#N)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C23H15NO7/c24-10-12-2-1-3-13(6-12)11-30-15-8-18(27)20-19(9-15)31-23(22(29)21(20)28)14-4-5-16(25)17(26)7-14/h1-9,25-27,29H,11H2
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n/an/a 2.70E+3n/an/an/an/an/an/a



Konkuk University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus helicase assessed as duplex-DNA unwinding by FRET based assay


Bioorg Med Chem Lett 19: 4538-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.009
BindingDB Entry DOI: 10.7270/Q2H41RGD
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50494993
PNG
(CHEMBL3099529)
Show SMILES CC1CC(C)CN(C1)S(=O)(=O)c1ccc2N(C)C(=O)C(=O)c2c1
Show InChI InChI=1S/C16H20N2O4S/c1-10-6-11(2)9-18(8-10)23(21,22)12-4-5-14-13(7-12)15(19)16(20)17(14)3/h4-5,7,10-11H,6,8-9H2,1-3H3
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n/an/a 2.82E+3n/an/an/an/an/an/a



Tianjin University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay


Bioorg Med Chem 22: 292-302 (2014)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11264
PNG
(N-(3,5-dichlorophenyl)-2-{[4-(2-phenyl-1,3-thiazol...)
Show SMILES Clc1cc(Cl)cc(NC(=O)CSc2nccc(n2)-c2csc(n2)-c2ccccc2)c1
Show InChI InChI=1S/C21H14Cl2N4OS2/c22-14-8-15(23)10-16(9-14)25-19(28)12-30-21-24-7-6-17(27-21)18-11-29-20(26-18)13-4-2-1-3-5-13/h1-11H,12H2,(H,25,28)
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n/an/a 3.00E+3n/an/an/an/a7.025



National Tsing Hua University



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 3485-95 (2006)


Article DOI: 10.1021/jm050852f
BindingDB Entry DOI: 10.7270/Q2R20ZKB
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11304
PNG
(Compound 2 analog 15 | MurB inhibitor (compound 16...)
Show SMILES FC(F)(F)c1nnc(SC(=O)c2ccc(o2)C#Cc2ccccc2)[nH]1
Show InChI InChI=1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)
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n/an/a 3.00E+3n/an/an/an/an/an/a



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50458472
PNG
(CHEMBL4217568)
Show SMILES CCOC(=O)N1CCC(CC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C22H36N4O7/c1-4-32-22(31)26-9-6-17(7-10-26)33-21(30)25-18(11-14(2)3)20(29)24-16(13-27)12-15-5-8-23-19(15)28/h13-18H,4-12H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)/t15-,16-,18-/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition meas...


Eur J Med Chem 150: 334-346 (2018)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM420363
PNG
(US9975885, Compound 14)
Show SMILES COc1cccc(c1)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C(C)C)cc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C34H34N6O4/c1-23(2)33(42)36-26-16-18-27(19-17-26)40(31(41)22-39-30-15-8-7-14-29(30)37-38-39)32(25-12-9-13-28(20-25)44-3)34(43)35-21-24-10-5-4-6-11-24/h4-20,23,32H,21-22H2,1-3H3,(H,35,43)(H,36,42)
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n/an/a 3.50E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...


US Patent US9975885 (2018)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480133
PNG
(CHEMBL540403)
Show SMILES [Cl-].CCN1\C(SC(=C1c1ccccc1)c1ccccc1)=C/C=C/c1sc2c(ccc3ccccc23)[n+]1CC
Show InChI InChI=1S/C33H29N2S2.ClH/c1-3-34-28-23-22-24-14-11-12-19-27(24)33(28)37-29(34)20-13-21-30-35(4-2)31(25-15-7-5-8-16-25)32(36-30)26-17-9-6-10-18-26;/h5-23H,3-4H2,1-2H3;1H/q+1;/p-1
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n/an/a 3.80E+3n/an/an/an/an/an/a



National Health Research Institute

Curated by ChEMBL


Assay Description
Inhibition of SARS Coronavirus 3C-like protease expressed in Escherichia coli


Antimicrob Agents Chemother 51: 3924-31 (2007)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50458473
PNG
(CHEMBL4214471)
Show SMILES CC(C)C[C@H](NC(=O)OC1(Cc2ccccc2)CCN(CC1)S(C)(=O)=O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C27H40N4O7S/c1-19(2)15-23(25(34)29-22(18-32)16-21-9-12-28-24(21)33)30-26(35)38-27(17-20-7-5-4-6-8-20)10-13-31(14-11-27)39(3,36)37/h4-8,18-19,21-23H,9-17H2,1-3H3,(H,28,33)(H,29,34)(H,30,35)/t21-,22-,23-/m0/s1
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n/an/a 3.90E+3n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition meas...


Eur J Med Chem 150: 334-346 (2018)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11241
PNG
((2S)-N,N'-bis[(1S)-1-[(2-chloro-4-nitrophenyl)carb...)
Show SMILES O[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(cc1Cl)[N+]([O-])=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(cc1Cl)[N+]([O-])=O
Show InChI InChI=1/C34H30Cl2N6O9/c35-24-17-22(41(48)49)11-13-26(24)38-32(45)28(15-20-7-3-1-4-8-20)37-31(44)19-30(43)34(47)40-29(16-21-9-5-2-6-10-21)33(46)39-27-14-12-23(42(50)51)18-25(27)36/h1-14,17-18,28-30,43H,15-16,19H2,(H,37,44)(H,38,45)(H,39,46)(H,40,47)/t28-,29-,30-/s2
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3.10E+3 -31.4 4.00E+3n/an/an/an/a7.025



National Taiwan University



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 48: 4469-73 (2005)


Article DOI: 10.1021/jm050184y
BindingDB Entry DOI: 10.7270/Q20K26S1
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50458468
PNG
(CHEMBL4216101)
Show SMILES [Na+].CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C26H46N4O10S.Na/c1-7-26(9-12-30(13-10-26)24(35)40-25(4,5)6)39-23(34)29-18(14-16(2)3)21(32)28-19(22(33)41(36,37)38)15-17-8-11-27-20(17)31;/h16-19,22,33H,7-15H2,1-6H3,(H,27,31)(H,28,32)(H,29,34)(H,36,37,38);/q;+1/p-1/t17-,18-,19-,22?;/m0./s1
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n/an/a 4.10E+3n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition meas...


Eur J Med Chem 150: 334-346 (2018)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50297252
PNG
(7-(4-Chloro-benzyloxy)-2-(3,4-dihydroxy-phenyl)-3,...)
Show SMILES Oc1ccc(cc1O)-c1oc2cc(OCc3ccc(Cl)cc3)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C22H15ClO7/c23-13-4-1-11(2-5-13)10-29-14-8-17(26)19-18(9-14)30-22(21(28)20(19)27)12-3-6-15(24)16(25)7-12/h1-9,24-26,28H,10H2
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n/an/a 4.10E+3n/an/an/an/an/an/a



Konkuk University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus helicase assessed as duplex-DNA unwinding by FRET based assay


Bioorg Med Chem Lett 19: 4538-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.009
BindingDB Entry DOI: 10.7270/Q2H41RGD
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM420978
PNG
(US9975885, Compound 33)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NC1CCCC1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C29H30N6O3S/c36-26(17-34-25-8-4-3-7-24(25)32-33-34)35(23-13-11-22(12-14-23)30-28(37)19-9-10-19)27(20-15-16-39-18-20)29(38)31-21-5-1-2-6-21/h3-4,7-8,11-16,18-19,21,27H,1-2,5-6,9-10,17H2,(H,30,37)(H,31,38)
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n/an/a 4.20E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...


US Patent US9975885 (2018)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM420975
PNG
(US9975885, Compound 31)
Show SMILES CC(C)(C)CNC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C29H32N6O3S/c1-29(2,3)18-30-28(38)26(20-14-15-39-17-20)35(22-12-10-21(11-13-22)31-27(37)19-8-9-19)25(36)16-34-24-7-5-4-6-23(24)32-33-34/h4-7,10-15,17,19,26H,8-9,16,18H2,1-3H3,(H,30,38)(H,31,37)
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n/an/a 4.20E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...


US Patent US9975885 (2018)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50458466
PNG
(CHEMBL4208764)
Show SMILES [Na+].CC(C)C[C@H](NC(=O)OC1(Cc2ccccc2)CCN(CC1)S(C)(=O)=O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C27H42N4O10S2.Na/c1-18(2)15-21(24(33)29-22(25(34)43(38,39)40)16-20-9-12-28-23(20)32)30-26(35)41-27(17-19-7-5-4-6-8-19)10-13-31(14-11-27)42(3,36)37;/h4-8,18,20-22,25,34H,9-17H2,1-3H3,(H,28,32)(H,29,33)(H,30,35)(H,38,39,40);/q;+1/p-1/t20-,21-,22-,25?;/m0./s1
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n/an/a 4.30E+3n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition meas...


Eur J Med Chem 150: 334-346 (2018)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50495006
PNG
(CHEMBL3099543)
Show SMILES CC1CC(C)CN(C1)S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1
Show InChI InChI=1S/C15H18N2O4S/c1-9-5-10(2)8-17(7-9)22(20,21)11-3-4-13-12(6-11)14(18)15(19)16-13/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,16,18,19)
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n/an/a 4.30E+3n/an/an/an/an/an/a



Tianjin University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay


Bioorg Med Chem 22: 292-302 (2014)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM10310
PNG
(5-(piperidine-1-sulfonyl)-2,3-dihydro-1H-indole-2,...)
Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C13H14N2O4S/c16-12-10-8-9(4-5-11(10)14-13(12)17)20(18,19)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7H2,(H,14,16,17)
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n/an/a 4.45E+3n/an/an/an/an/an/a



Tianjin University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay


Bioorg Med Chem 22: 292-302 (2014)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50489171
PNG
(CHEMBL2316337)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCC(N)=O)C#N
Show InChI InChI=1S/C27H40N6O6/c1-16(2)13-21(25(36)31-20(14-28)11-12-22(29)34)32-26(37)23(17(3)4)33-24(35)18(5)30-27(38)39-15-19-9-7-6-8-10-19/h6-10,16-18,20-21,23H,11-13,15H2,1-5H3,(H2,29,34)(H,30,38)(H,31,36)(H,32,37)(H,33,35)/t18-,20-,21-,23-/m0/s1
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n/an/a 4.60E+3n/an/an/an/an/an/a



The Chinese University of Hong Kong

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease pretreated for 5 mins before substrate addition by fluorimetry


Eur J Med Chem 59: 1-6 (2013)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50494992
PNG
(CHEMBL3099530)
Show SMILES CC1CC(C)CN(C1)S(=O)(=O)c1ccc2N(Cc3ccccc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C22H24N2O4S/c1-15-10-16(2)13-23(12-15)29(27,28)18-8-9-20-19(11-18)21(25)22(26)24(20)14-17-6-4-3-5-7-17/h3-9,11,15-16H,10,12-14H2,1-2H3
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n/an/a 4.70E+3n/an/an/an/an/an/a



Tianjin University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay


Bioorg Med Chem 22: 292-302 (2014)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11239
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-{[(1S)-1-[(2-chloro-4-n...)
Show SMILES CC(C)[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(cc1Cl)[N+]([O-])=O
Show InChI InChI=1/C38H42ClN7O9/c1-21(2)32(43-36(50)31-17-22(3)55-45-31)37(51)41-30(19-25-13-9-6-10-14-25)35(49)44-33(23(4)47)38(52)42-29(18-24-11-7-5-8-12-24)34(48)40-28-16-15-26(46(53)54)20-27(28)39/h5-17,20-21,23,29-30,32-33,47H,18-19H2,1-4H3,(H,40,48)(H,41,51)(H,42,52)(H,43,50)(H,44,49)/t23?,29-,30-,32-,33-/s2
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1.61E+3 -33.1 5.00E+3n/an/an/an/a7.025



National Taiwan University



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 48: 4469-73 (2005)


Article DOI: 10.1021/jm050184y
BindingDB Entry DOI: 10.7270/Q20K26S1
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11236
PNG
((2S)-N-[(1S)-1-[(2-chloro-4-nitrophenyl)carbamoyl]...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccs1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(cc1Cl)[N+]([O-])=O
Show InChI InChI=1/C31H36ClN5O6S/c1-18(2)15-24(35-31(41)27(19(3)4)36-30(40)26-11-8-14-44-26)28(38)34-25(16-20-9-6-5-7-10-20)29(39)33-23-13-12-21(37(42)43)17-22(23)32/h5-14,17-19,24-25,27H,15-16H2,1-4H3,(H,33,39)(H,34,38)(H,35,41)(H,36,40)/t24-,25-,27-/s2
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2.29E+3 -32.2 5.00E+3n/an/an/an/a7.025



National Taiwan University



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 48: 4469-73 (2005)


Article DOI: 10.1021/jm050184y
BindingDB Entry DOI: 10.7270/Q20K26S1
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11260
PNG
(dipeptidomimetic unsaturated ester 18b | ethyl (2E...)
Show SMILES CCOC(=O)\C=C\[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C\c1ccc(cc1)N(=O)=O
Show InChI InChI=1/C31H31N3O6/c1-2-40-30(36)20-16-26(21-24-9-5-3-6-10-24)32-31(37)28(22-25-11-7-4-8-12-25)33-29(35)19-15-23-13-17-27(18-14-23)34(38)39/h3-20,26,28H,2,21-22H2,1H3,(H,32,37)(H,33,35)/b19-15+,20-16+/t26-,28+/s2
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2.48E+3 -32.0 5.00E+3n/an/an/an/a7.025



National Taiwan University



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


Bioorg Med Chem 13: 5240-52 (2005)


Article DOI: 10.1016/j.bmc.2005.05.065
BindingDB Entry DOI: 10.7270/Q2VT1Q9R
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11238
PNG
((2S)-N-[(1S)-1-{[(1S)-1-[(2-chloro-4-nitrophenyl)c...)
Show SMILES CC(C)[C@H](NC(=O)c1cccs1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(cc1Cl)[N+]([O-])=O
Show InChI InChI=1/C34H34ClN5O6S/c1-21(2)30(39-33(43)29-14-9-17-47-29)34(44)38-28(19-23-12-7-4-8-13-23)32(42)37-27(18-22-10-5-3-6-11-22)31(41)36-26-16-15-24(40(45)46)20-25(26)35/h3-17,20-21,27-28,30H,18-19H2,1-2H3,(H,36,41)(H,37,42)(H,38,44)(H,39,43)/t27-,28-,30-/s2
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4.30E+3 -30.6 5.00E+3n/an/an/an/a7.025



National Taiwan University



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 48: 4469-73 (2005)


Article DOI: 10.1021/jm050184y
BindingDB Entry DOI: 10.7270/Q20K26S1
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11305
PNG
(5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-N...)
Show SMILES Cc1[n-][o+]c(NC(=O)c2ccc(s2)-c2cc(nn2C)C(F)(F)F)c1[N+]([O-])=O
Show InChI InChI=1S/C14H10F3N5O4S/c1-6-11(22(24)25)13(26-20-6)18-12(23)9-4-3-8(27-9)7-5-10(14(15,16)17)19-21(7)2/h3-5H,1-2H3,(H,18,23)
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n/an/a 5.00E+3n/an/an/an/an/an/a



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50458469
PNG
(CHEMBL4208240)
Show SMILES [Na+].CC(C)C[C@H](NC(=O)OC1CCN(CC1)C(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C24H42N4O10S.Na/c1-14(2)12-17(20(30)26-18(21(31)39(34,35)36)13-15-6-9-25-19(15)29)27-22(32)37-16-7-10-28(11-8-16)23(33)38-24(3,4)5;/h14-18,21,31H,6-13H2,1-5H3,(H,25,29)(H,26,30)(H,27,32)(H,34,35,36);/q;+1/p-1/t15-,17-,18-,21?;/m0./s1
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n/an/a 5.10E+3n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition meas...


Eur J Med Chem 150: 334-346 (2018)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50297253
PNG
(7-(3-Chloro-benzyloxy)-2-(3,4-dihydroxy-phenyl)-3,...)
Show SMILES Oc1ccc(cc1O)-c1oc2cc(OCc3cccc(Cl)c3)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C22H15ClO7/c23-13-3-1-2-11(6-13)10-29-14-8-17(26)19-18(9-14)30-22(21(28)20(19)27)12-4-5-15(24)16(25)7-12/h1-9,24-26,28H,10H2
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n/an/a 5.20E+3n/an/an/an/an/an/a



Konkuk University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus helicase assessed as duplex-DNA unwinding by FRET based assay


Bioorg Med Chem Lett 19: 4538-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.009
BindingDB Entry DOI: 10.7270/Q2H41RGD
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50458464
PNG
(CHEMBL4202812)
Show SMILES CC(C)C[C@H](NC(=O)OC1(Cc2ccccc2)CCN(CC1)C(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C31H46N4O7/c1-21(2)17-25(27(38)33-24(20-36)18-23-11-14-32-26(23)37)34-28(39)41-31(19-22-9-7-6-8-10-22)12-15-35(16-13-31)29(40)42-30(3,4)5/h6-10,20-21,23-25H,11-19H2,1-5H3,(H,32,37)(H,33,38)(H,34,39)/t23-,24-,25-/m0/s1
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n/an/a 5.20E+3n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition meas...


Eur J Med Chem 150: 334-346 (2018)

More data for this
Ligand-Target Pair
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