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8 similar compounds to monomer 11245

Compile data set for download or QSAR
Wt: 598.6
BDBM11243Purchase		Wt: 581.6
BDBM11249		Wt: 591.6
BDBM11251		Wt: 573.6
BDBM11253		Wt: 613.6
BDBM50075611
Wt: 612.6
BDBM50075614		Wt: 612.6
BDBM50084671		Wt: 558.6
BDBM50176014

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 11243,11249,11251,11253,50075611,50075614,50084671,50176014   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM11243
PNG
(AG7088 | CHEMBL20210 | cmdc.202100576, 24f | ethyl...)
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)Cc1ccc(F)cc1
Show InChI InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.

Med Res Rev (2020)


Article DOI: 10.1002/med.21724
BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(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 7.00E+4n/an/an/an/an/an/a



Michigan State University



Assay Description
This is a review article. Please point to the original journal.

J Med Chem 64: 16922-16955 (2021)

More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM11251
PNG
(AG7088 analogue 3a | ethyl (2E,4S)-4-[(2R,5S)-2-[(...)
Show SMILES CCOC(=O)\C=C\[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1
Show InChI InChI=1S/C33H38FN3O6/c1-5-42-30(39)16-15-27(19-23-9-7-6-8-10-23)35-32(40)25(18-24-11-13-26(34)14-12-24)20-29(38)31(21(2)3)36-33(41)28-17-22(4)43-37-28/h6-17,21,25,27,31H,5,18-20H2,1-4H3,(H,35,40)(H,36,41)/b16-15+/t25-,27-,31+/m1/s1
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n/an/a 3.90E+4n/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
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM11253
PNG
(AG7088 analogue 3c | ethyl (2E,4S)-4-[(2R,5S)-2-be...)
Show SMILES CCOC(=O)\C=C\[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccccc1
Show InChI InChI=1S/C33H39N3O6/c1-5-41-30(38)17-16-27(20-25-14-10-7-11-15-25)34-32(39)26(19-24-12-8-6-9-13-24)21-29(37)31(22(2)3)35-33(40)28-18-23(4)42-36-28/h6-18,22,26-27,31H,5,19-21H2,1-4H3,(H,34,39)(H,35,40)/b17-16+/t26-,27-,31+/m1/s1
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n/an/a 1.30E+4n/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
Genome polyprotein


(Human rhinovirus B)		BDBM11243
PNG
(AG7088 | CHEMBL20210 | cmdc.202100576, 24f | ethyl...)
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)Cc1ccc(F)cc1
Show InChI InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Reversible inhibitory activity of the compound was determined against Protease

Bioorg Med Chem Lett 14: 3655-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.021
BindingDB Entry DOI: 10.7270/Q22R3R4V
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM11243
PNG
(AG7088 | CHEMBL20210 | cmdc.202100576, 24f | ethyl...)
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)Cc1ccc(F)cc1
Show InChI InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1
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n/an/an/an/a 5n/an/an/an/a



Agouron Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Increased percentage of formazan production in drug treated virus infected cells to equal 50% control drug free uninfected cells on serotype 14

J Med Chem 42: 1213-24 (1999)


Article DOI: 10.1021/jm9805384
BindingDB Entry DOI: 10.7270/Q2MW2G9R
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50075614
PNG
((E)-(S)-4-{(2R,5S)-2-(4-Fluoro-benzyl)-6-methyl-5-...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1
Show InChI InChI=1S/C32H41FN4O7/c1-5-43-28(39)13-12-25(17-22-7-6-14-34-30(22)40)35-31(41)23(16-21-8-10-24(33)11-9-21)18-27(38)29(19(2)3)36-32(42)26-15-20(4)44-37-26/h8-13,15,19,22-23,25,29H,5-7,14,16-18H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)/b13-12+/t22-,23+,25+,29-/m0/s1
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n/an/an/an/a 1n/an/an/an/a



Agouron Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Increased percentage of formazan production in drug treated virus infected cells to equal 50% control drug free uninfected cells on serotype 14

J Med Chem 42: 1213-24 (1999)


Article DOI: 10.1021/jm9805384
BindingDB Entry DOI: 10.7270/Q2MW2G9R
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50075611
PNG
((E)-(S)-4-((S)-3-(4-Fluoro-phenyl)-2-{(S)-3-methyl...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C
Show InChI InChI=1S/C31H40FN5O7/c1-5-43-26(38)13-12-23(17-21-7-6-14-33-28(21)39)34-29(40)24(16-20-8-10-22(32)11-9-20)35-31(42)27(18(2)3)36-30(41)25-15-19(4)44-37-25/h8-13,15,18,21,23-24,27H,5-7,14,16-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,42)(H,36,41)/b13-12+/t21-,23+,24-,27-/m0/s1
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n/an/an/an/a 20n/an/an/an/a



Agouron Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Increased percentage of formazan production in drug treated virus infected cells to equal 50% control drug free uninfected cells on serotype 14

J Med Chem 42: 1213-24 (1999)


Article DOI: 10.1021/jm9805384
BindingDB Entry DOI: 10.7270/Q2MW2G9R
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(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)
Genome polyprotein


(Human rhinovirus B)		BDBM50084671
PNG
(4-{2-(4-Fluoro-benzyl)-7-methyl-5-[(5-methyl-isoxa...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)on1)Cc1ccc(F)cc1
Show InChI InChI=1S/C32H41FN4O7/c1-5-43-29(39)11-10-25(17-22-12-13-34-30(22)40)35-31(41)23(16-21-6-8-24(33)9-7-21)18-28(38)26(14-19(2)3)36-32(42)27-15-20(4)44-37-27/h6-11,15,19,22-23,25-26H,5,12-14,16-18H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)/b11-10+/t22-,23+,25+,26-/m0/s1
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n/an/an/an/a 5n/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Effective concentration against human rhinovirus 3C protease.

J Med Chem 43: 305-41 (2000)

Checked by Author
Article DOI: 10.1021/jm990412m
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(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
Replicase polyprotein 1ab


(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)
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM11253
PNG
(AG7088 analogue 3c | ethyl (2E,4S)-4-[(2R,5S)-2-be...)
Show SMILES CCOC(=O)\C=C\[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccccc1
Show InChI InChI=1S/C33H39N3O6/c1-5-41-30(38)17-16-27(20-25-14-10-7-11-15-25)34-32(39)26(19-24-12-8-6-9-13-24)21-29(37)31(22(2)3)35-33(40)28-18-23(4)42-36-28/h6-18,22,26-27,31H,5,19-21H2,1-4H3,(H,34,39)(H,35,40)/b17-16+/t26-,27-,31+/m1/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.

J Med Chem 59: 6595-628 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01461
BindingDB Entry DOI: 10.7270/Q2PK0JH1
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM11243
PNG
(AG7088 | CHEMBL20210 | cmdc.202100576, 24f | ethyl...)
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)Cc1ccc(F)cc1
Show InChI InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1
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n/an/a 8.00E+5n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.

Med Res Rev (2020)


Article DOI: 10.1002/med.21724
BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)		BDBM11243
PNG
(AG7088 | CHEMBL20210 | cmdc.202100576, 24f | ethyl...)
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)Cc1ccc(F)cc1
Show InChI InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.

Med Res Rev (2020)


Article DOI: 10.1002/med.21724
BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM11243
PNG
(AG7088 | CHEMBL20210 | cmdc.202100576, 24f | ethyl...)
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)Cc1ccc(F)cc1
Show InChI InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
Please point to the patents.

ChemMedChem (2021)

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


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM11243
PNG
(AG7088 | CHEMBL20210 | cmdc.202100576, 24f | ethyl...)
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)Cc1ccc(F)cc1
Show InChI InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1
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Article
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n/an/a>1.00E+5n/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
Replicase polyprotein 1ab


(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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Article
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n/an/a 8.00E+4n/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