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PubMed code 17855091

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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
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
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
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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Article
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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
* indicates data uncertainty>20%