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PubMed code 19362479

Compile data set for download or QSAR
Found 15 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...)
BDBM50480493
PNG
(CHEMBL539209 | jm5b01461, Compound 58)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nccs1
Show InChI InChI=1S/C29H39N5O6S/c1-17(2)14-22(33-27(38)23(18(3)4)34-29(39)40-16-19-8-6-5-7-9-19)26(37)32-21(15-20-10-11-30-25(20)36)24(35)28-31-12-13-41-28/h5-9,12-13,17-18,20-23H,10-11,14-16H2,1-4H3,(H,30,36)(H,32,37)(H,33,38)(H,34,39)/t20-,21-,22-,23-/m0/s1
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2.20E+3n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition


Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480488
PNG
(CHEMBL555061 | med.21724, Compound 70)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCC(=O)N1CCOCC1)C(=O)C(F)(F)F
Show InChI InChI=1S/C29H41F3N4O7/c1-18(2)16-22(34-27(40)24(19(3)4)35-28(41)43-17-20-8-6-5-7-9-20)26(39)33-21(25(38)29(30,31)32)10-11-23(37)36-12-14-42-15-13-36/h5-9,18-19,21-22,24H,10-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/t21-,22-,24-/m0/s1
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2.10E+4n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition


Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480495
PNG
(CHEMBL555220)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCC(=O)N(C)Cc1ccccc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C33H43F3N4O6/c1-21(2)18-26(38-31(44)28(22(3)4)39-32(45)46-20-24-14-10-7-11-15-24)30(43)37-25(29(42)33(34,35)36)16-17-27(41)40(5)19-23-12-8-6-9-13-23/h6-15,21-22,25-26,28H,16-20H2,1-5H3,(H,37,43)(H,38,44)(H,39,45)/t25-,26-,28-/m0/s1
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3.41E+4n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition


Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480499
PNG
(CHEMBL541707)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCC(=O)c1nccs1)C(=O)c1nccs1
Show InChI InChI=1S/C30H37N5O6S2/c1-18(2)16-22(34-27(39)24(19(3)4)35-30(40)41-17-20-8-6-5-7-9-20)26(38)33-21(25(37)29-32-13-15-43-29)10-11-23(36)28-31-12-14-42-28/h5-9,12-15,18-19,21-22,24H,10-11,16-17H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)/t21-,22-,24-/m0/s1
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4.52E+4n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition


Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480500
PNG
(CHEMBL538957)
Show SMILES CCN(CC)C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C35H47N5O6S/c1-7-40(8-2)29(41)19-18-26(31(42)34-38-25-16-12-13-17-28(25)47-34)36-32(43)27(20-22(3)4)37-33(44)30(23(5)6)39-35(45)46-21-24-14-10-9-11-15-24/h9-17,22-23,26-27,30H,7-8,18-21H2,1-6H3,(H,36,43)(H,37,44)(H,39,45)/t26-,27-,30-/m0/s1
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4.93E+4n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition


Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480496
PNG
(CHEMBL555221)
Show SMILES CCN(CC)C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nccs1
Show InChI InChI=1S/C31H45N5O6S/c1-7-36(8-2)25(37)15-14-23(27(38)30-32-16-17-43-30)33-28(39)24(18-20(3)4)34-29(40)26(21(5)6)35-31(41)42-19-22-12-10-9-11-13-22/h9-13,16-17,20-21,23-24,26H,7-8,14-15,18-19H2,1-6H3,(H,33,39)(H,34,40)(H,35,41)/t23-,24-,26-/m0/s1
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1.12E+5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition


Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480487
PNG
(CHEMBL551569 | med.21724, Compound 69)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)C(F)(F)F
Show InChI InChI=1S/C25H34F3N3O7/c1-14(2)12-18(22(35)29-17(10-11-19(32)33)21(34)25(26,27)28)30-23(36)20(15(3)4)31-24(37)38-13-16-8-6-5-7-9-16/h5-9,14-15,17-18,20H,10-13H2,1-4H3,(H,29,35)(H,30,36)(H,31,37)(H,32,33)/t17-,18-,20-/m0/s1
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1.16E+5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition


Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480501
PNG
(CHEMBL553172)
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(=O)C(F)(F)F
Show InChI InChI=1S/C28H40F3N5O7/c1-15(2)13-20(25(40)34-19(11-12-21(32)37)23(38)28(29,30)31)35-26(41)22(16(3)4)36-24(39)17(5)33-27(42)43-14-18-9-7-6-8-10-18/h6-10,15-17,19-20,22H,11-14H2,1-5H3,(H2,32,37)(H,33,42)(H,34,40)(H,35,41)(H,36,39)/t17-,19-,20-,22-/m0/s1
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1.35E+5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition


Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480489
PNG
(CHEMBL557699)
Show SMILES CCN(CC)C(=O)CC[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H36N4O5S/c1-5-33(6-2)24(34)17-16-22(26(35)28-31-21-14-10-11-15-23(21)39-28)30-27(36)25(19(3)4)32-29(37)38-18-20-12-8-7-9-13-20/h7-15,19,22,25H,5-6,16-18H2,1-4H3,(H,30,36)(H,32,37)/t22-,25-/m0/s1
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1.59E+5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition


Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480490
PNG
(CHEMBL537916)
Show SMILES CCCN(CCC)C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C34H52F3N5O7/c1-8-17-42(18-9-2)27(43)16-15-25(29(44)34(35,36)37)39-31(46)26(19-21(3)4)40-32(47)28(22(5)6)41-30(45)23(7)38-33(48)49-20-24-13-11-10-12-14-24/h10-14,21-23,25-26,28H,8-9,15-20H2,1-7H3,(H,38,48)(H,39,46)(H,40,47)(H,41,45)/t23-,25-,26-,28-/m0/s1
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2.97E+5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition


Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480498
PNG
(CHEMBL539208)
Show SMILES CCCN(CCC)C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C31H47F3N4O6/c1-7-16-38(17-8-2)25(39)15-14-23(27(40)31(32,33)34)35-28(41)24(18-20(3)4)36-29(42)26(21(5)6)37-30(43)44-19-22-12-10-9-11-13-22/h9-13,20-21,23-24,26H,7-8,14-19H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)/t23-,24-,26-/m0/s1
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3.63E+5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition


Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480494
PNG
(CHEMBL551504)
Show SMILES CCN(CC)C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C26H36N4O5S/c1-5-30(6-2)22(31)13-12-20(23(32)25-27-14-15-36-25)28-24(33)21(16-18(3)4)29-26(34)35-17-19-10-8-7-9-11-19/h7-11,14-15,18,20-21H,5-6,12-13,16-17H2,1-4H3,(H,28,33)(H,29,34)/t20-,21-/m0/s1
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4.62E+5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition


Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480492
PNG
(CHEMBL555062)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCC(=O)N1CCOCC1)C(=O)c1nccs1
Show InChI InChI=1S/C31H43N5O7S/c1-20(2)18-24(34-29(40)26(21(3)4)35-31(41)43-19-22-8-6-5-7-9-22)28(39)33-23(27(38)30-32-12-17-44-30)10-11-25(37)36-13-15-42-16-14-36/h5-9,12,17,20-21,23-24,26H,10-11,13-16,18-19H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/t23-,24-,26-/m0/s1
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4.78E+5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition


Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480491
PNG
(CHEMBL551181)
Show SMILES CCCN(CCC)C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C26H38F3N3O5/c1-5-14-32(15-6-2)22(33)13-12-20(23(34)26(27,28)29)30-24(35)21(16-18(3)4)31-25(36)37-17-19-10-8-7-9-11-19/h7-11,18,20-21H,5-6,12-17H2,1-4H3,(H,30,35)(H,31,36)/t20-,21-/m0/s1
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5.84E+5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition


Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480497
PNG
(CHEMBL557291)
Show SMILES CCN(CC)C(=O)CC[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nccs1
Show InChI InChI=1S/C25H34N4O5S/c1-5-29(6-2)20(30)13-12-19(22(31)24-26-14-15-35-24)27-23(32)21(17(3)4)28-25(33)34-16-18-10-8-7-9-11-18/h7-11,14-15,17,19,21H,5-6,12-13,16H2,1-4H3,(H,27,32)(H,28,33)/t19-,21-/m0/s1
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6.14E+5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition


Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%