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PubMed code 29544147

Compile data set for download or QSAR
Found 36 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
Replicase polyprotein 1ab


(Middle East respiratory syndrome-related coronavir...)
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 400n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins...


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


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Middle East respiratory syndrome-related coronavir...)
BDBM50458471
PNG
(CHEMBL4204431)
Show SMILES [Na+].CCOC(=O)N1CCC(CC1)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/C22H38N4O10S.Na/c1-4-35-22(31)26-9-6-15(7-10-26)36-21(30)25-16(11-13(2)3)19(28)24-17(20(29)37(32,33)34)12-14-5-8-23-18(14)27;/h13-17,20,29H,4-12H2,1-3H3,(H,23,27)(H,24,28)(H,25,30)(H,32,33,34);/q;+1/p-1/t14-,16-,17-,20?;/m0./s1
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n/an/a 500n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins...


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


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Middle East respiratory syndrome-related coronavir...)
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 600n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins...


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


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Middle East respiratory syndrome-related coronavir...)
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 600n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins...


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


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Middle East respiratory syndrome-related coronavir...)
BDBM50458463
PNG
(CHEMBL4213159)
Show SMILES [Na+].CC(C)C[C@H](NC(=O)OC1CCN(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/C20H36N4O10S2.Na/c1-12(2)10-15(23-20(28)34-14-5-8-24(9-6-14)35(3,29)30)18(26)22-16(19(27)36(31,32)33)11-13-4-7-21-17(13)25;/h12-16,19,27H,4-11H2,1-3H3,(H,21,25)(H,22,26)(H,23,28)(H,31,32,33);/q;+1/p-1/t13-,15-,16-,19?;/m0./s1
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n/an/a 600n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins...


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


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Middle East respiratory syndrome-related coronavir...)
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 700n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins...


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


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Middle East respiratory syndrome-related coronavir...)
BDBM50458465
PNG
(CHEMBL4203883)
Show SMILES [Na+].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)S([O-])(=O)=O
Show InChI InChI=1S/C31H48N4O10S.Na/c1-20(2)17-23(26(37)33-24(27(38)46(41,42)43)18-22-11-14-32-25(22)36)34-28(39)44-31(19-21-9-7-6-8-10-21)12-15-35(16-13-31)29(40)45-30(3,4)5;/h6-10,20,22-24,27,38H,11-19H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)(H,41,42,43);/q;+1/p-1/t22-,23-,24-,27?;/m0./s1
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n/an/a 700n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins...


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


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Middle East respiratory syndrome-related coronavir...)
BDBM50458470
PNG
(CHEMBL4209146)
Show SMILES CC(C)C[C@H](NC(=O)OC1CCN(CC1)S(C)(=O)=O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C20H34N4O7S/c1-13(2)10-17(19(27)22-15(12-25)11-14-4-7-21-18(14)26)23-20(28)31-16-5-8-24(9-6-16)32(3,29)30/h12-17H,4-11H2,1-3H3,(H,21,26)(H,22,27)(H,23,28)/t14-,15-,17-/m0/s1
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n/an/a 700n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins...


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


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Middle East respiratory syndrome-related coronavir...)
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 800n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins...


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


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)
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 800n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of Feline infectious peritonitis virus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by subs...


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


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)
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 800n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of Feline infectious peritonitis virus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by subs...


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


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Middle East respiratory syndrome-related coronavir...)
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 900n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins...


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


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)
BDBM50458471
PNG
(CHEMBL4204431)
Show SMILES [Na+].CCOC(=O)N1CCC(CC1)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/C22H38N4O10S.Na/c1-4-35-22(31)26-9-6-15(7-10-26)36-21(30)25-16(11-13(2)3)19(28)24-17(20(29)37(32,33)34)12-14-5-8-23-18(14)27;/h13-17,20,29H,4-12H2,1-3H3,(H,23,27)(H,24,28)(H,25,30)(H,32,33,34);/q;+1/p-1/t14-,16-,17-,20?;/m0./s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of Feline infectious peritonitis virus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by subs...


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


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)
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 1.10E+3n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of Feline infectious peritonitis virus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by subs...


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


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)
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 1.30E+3n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of Feline infectious peritonitis virus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by subs...


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


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)
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 1.60E+3n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of Feline infectious peritonitis virus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by subs...


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


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
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)


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)
BDBM50458465
PNG
(CHEMBL4203883)
Show SMILES [Na+].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)S([O-])(=O)=O
Show InChI InChI=1S/C31H48N4O10S.Na/c1-20(2)17-23(26(37)33-24(27(38)46(41,42)43)18-22-11-14-32-25(22)36)34-28(39)44-31(19-21-9-7-6-8-10-21)12-15-35(16-13-31)29(40)45-30(3,4)5;/h6-10,20,22-24,27,38H,11-19H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)(H,41,42,43);/q;+1/p-1/t22-,23-,24-,27?;/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 Feline infectious peritonitis virus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by subs...


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


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)
BDBM50458463
PNG
(CHEMBL4213159)
Show SMILES [Na+].CC(C)C[C@H](NC(=O)OC1CCN(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/C20H36N4O10S2.Na/c1-12(2)10-15(23-20(28)34-14-5-8-24(9-6-14)35(3,29)30)18(26)22-16(19(27)36(31,32)33)11-13-4-7-21-17(13)25;/h12-16,19,27H,4-11H2,1-3H3,(H,21,25)(H,22,26)(H,23,28)(H,31,32,33);/q;+1/p-1/t13-,15-,16-,19?;/m0./s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of Feline infectious peritonitis virus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by subs...


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


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)
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 2.40E+3n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of Feline infectious peritonitis virus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by subs...


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


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
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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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)


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)
BDBM50458470
PNG
(CHEMBL4209146)
Show SMILES CC(C)C[C@H](NC(=O)OC1CCN(CC1)S(C)(=O)=O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C20H34N4O7S/c1-13(2)10-17(19(27)22-15(12-25)11-14-4-7-21-18(14)26)23-20(28)31-16-5-8-24(9-6-16)32(3,29)30/h12-17H,4-11H2,1-3H3,(H,21,26)(H,22,27)(H,23,28)/t14-,15-,17-/m0/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of Feline infectious peritonitis virus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by subs...


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


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
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)


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
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)


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
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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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)


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
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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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)


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
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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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)


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)
BDBM50458467
PNG
(CHEMBL4212620)
Show SMILES 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
Show InChI InChI=1S/C26H44N4O7/c1-7-26(9-12-30(13-10-26)24(35)37-25(4,5)6)36-23(34)29-20(14-17(2)3)22(33)28-19(16-31)15-18-8-11-27-21(18)32/h16-20H,7-15H2,1-6H3,(H,27,32)(H,28,33)(H,29,34)/t18-,19-,20-/m0/s1
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n/an/a 5.50E+3n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of Feline infectious peritonitis virus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by subs...


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


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50458467
PNG
(CHEMBL4212620)
Show SMILES 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
Show InChI InChI=1S/C26H44N4O7/c1-7-26(9-12-30(13-10-26)24(35)37-25(4,5)6)36-23(34)29-20(14-17(2)3)22(33)28-19(16-31)15-18-8-11-27-21(18)32/h16-20H,7-15H2,1-6H3,(H,27,32)(H,28,33)(H,29,34)/t18-,19-,20-/m0/s1
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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)


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Middle East respiratory syndrome-related coronavir...)
BDBM50458467
PNG
(CHEMBL4212620)
Show SMILES 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
Show InChI InChI=1S/C26H44N4O7/c1-7-26(9-12-30(13-10-26)24(35)37-25(4,5)6)36-23(34)29-20(14-17(2)3)22(33)28-19(16-31)15-18-8-11-27-21(18)32/h16-20H,7-15H2,1-6H3,(H,27,32)(H,28,33)(H,29,34)/t18-,19-,20-/m0/s1
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n/an/a 6.10E+3n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins...


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


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50458465
PNG
(CHEMBL4203883)
Show SMILES [Na+].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)S([O-])(=O)=O
Show InChI InChI=1S/C31H48N4O10S.Na/c1-20(2)17-23(26(37)33-24(27(38)46(41,42)43)18-22-11-14-32-25(22)36)34-28(39)44-31(19-21-9-7-6-8-10-21)12-15-35(16-13-31)29(40)45-30(3,4)5;/h6-10,20,22-24,27,38H,11-19H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)(H,41,42,43);/q;+1/p-1/t22-,23-,24-,27?;/m0./s1
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n/an/a 6.30E+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)


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)
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 6.70E+3n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of Feline infectious peritonitis virus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by subs...


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


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Middle East respiratory syndrome-related coronavir...)
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
PDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.50E+3n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins...


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


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50458471
PNG
(CHEMBL4204431)
Show SMILES [Na+].CCOC(=O)N1CCC(CC1)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/C22H38N4O10S.Na/c1-4-35-22(31)26-9-6-15(7-10-26)36-21(30)25-16(11-13(2)3)19(28)24-17(20(29)37(32,33)34)12-14-5-8-23-18(14)27;/h13-17,20,29H,4-12H2,1-3H3,(H,23,27)(H,24,28)(H,25,30)(H,32,33,34);/q;+1/p-1/t14-,16-,17-,20?;/m0./s1
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n/an/a 8.80E+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)


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50458470
PNG
(CHEMBL4209146)
Show SMILES CC(C)C[C@H](NC(=O)OC1CCN(CC1)S(C)(=O)=O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C20H34N4O7S/c1-13(2)10-17(19(27)22-15(12-25)11-14-4-7-21-18(14)26)23-20(28)31-16-5-8-24(9-6-16)32(3,29)30/h12-17H,4-11H2,1-3H3,(H,21,26)(H,22,27)(H,23,28)/t14-,15-,17-/m0/s1
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n/an/a 2.88E+4n/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)


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50458463
PNG
(CHEMBL4213159)
Show SMILES [Na+].CC(C)C[C@H](NC(=O)OC1CCN(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/C20H36N4O10S2.Na/c1-12(2)10-15(23-20(28)34-14-5-8-24(9-6-14)35(3,29)30)18(26)22-16(19(27)36(31,32)33)11-13-4-7-21-17(13)25;/h12-16,19,27H,4-11H2,1-3H3,(H,21,25)(H,22,26)(H,23,28)(H,31,32,33);/q;+1/p-1/t13-,15-,16-,19?;/m0./s1
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n/an/a 4.21E+4n/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)


Article DOI: 10.1016/j.ejmech.2018.03.004
BindingDB Entry DOI: 10.7270/Q2RJ4N3P
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%