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Compile Data Set for Download or QSAR

Found 1487 hits Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab'   
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


(BtCoV)
BDBM420298
PNG
(PF-00835231 | WO2005113580-Ex-02)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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0.0330n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...


bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)
BDBM420298
PNG
(PF-00835231 | WO2005113580-Ex-02)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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0.0340n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...


bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)
BDBM420298
PNG
(PF-00835231 | WO2005113580-Ex-02)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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UniProtKB/SwissProt

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UniChem
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0.120n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...


bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420298
PNG
(PF-00835231 | WO2005113580-Ex-02)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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0.270n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...


bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(PEDV)
BDBM420298
PNG
(PF-00835231 | WO2005113580-Ex-02)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...


bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)
BDBM420298
PNG
(PF-00835231 | WO2005113580-Ex-02)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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0.510n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...


bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)
BDBM420298
PNG
(PF-00835231 | WO2005113580-Ex-02)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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0.740n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...


bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-NL63)
BDBM420298
PNG
(PF-00835231 | WO2005113580-Ex-02)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
UniProtKB/SwissProt

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0.770n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...


bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-HKU1)
BDBM420298
PNG
(PF-00835231 | WO2005113580-Ex-02)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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0.850n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...


bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(MHV-A59)
BDBM420298
PNG
(PF-00835231 | WO2005113580-Ex-02)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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UniProtKB/SwissProt

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1.20n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...


bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)
BDBM420298
PNG
(PF-00835231 | WO2005113580-Ex-02)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...


bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429243
PNG
(jm5b01461, Compound 60)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1cccc(c1)N(C)C)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C35H46N6O6S/c1-20(2)16-27(38-33(45)29(21(3)4)40-35(46)47-19-22-10-9-11-24(17-22)41(5)6)32(44)37-26(18-23-14-15-36-31(23)43)30(42)34-39-25-12-7-8-13-28(25)48-34/h7-13,17,20-21,23,26-27,29H,14-16,18-19H2,1-6H3,(H,36,43)(H,37,44)(H,38,45)(H,40,46)/t23-,26-,27-,29-/m0/s1
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3n/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
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429243
PNG
(jm5b01461, Compound 60)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1cccc(c1)N(C)C)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C35H46N6O6S/c1-20(2)16-27(38-33(45)29(21(3)4)40-35(46)47-19-22-10-9-11-24(17-22)41(5)6)32(44)37-26(18-23-14-15-36-31(23)43)30(42)34-39-25-12-7-8-13-28(25)48-34/h7-13,17,20-21,23,26-27,29H,14-16,18-19H2,1-6H3,(H,36,43)(H,37,44)(H,38,45)(H,40,46)/t23-,26-,27-,29-/m0/s1
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3.10n/an/an/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


(IBV)
BDBM420298
PNG
(PF-00835231 | WO2005113580-Ex-02)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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4n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...


bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429242
PNG
(jm5b01461, Compound 59)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C30H33N5O5S/c1-16(2)13-22(34-29(39)23-15-18-19(32-23)8-6-9-24(18)40-3)28(38)33-21(14-17-11-12-31-27(17)37)26(36)30-35-20-7-4-5-10-25(20)41-30/h4-10,15-17,21-22,32H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-/m0/s1
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6n/an/an/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
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429242
PNG
(jm5b01461, Compound 59)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C30H33N5O5S/c1-16(2)13-22(34-29(39)23-15-18-19(32-23)8-6-9-24(18)40-3)28(38)33-21(14-17-11-12-31-27(17)37)26(36)30-35-20-7-4-5-10-25(20)41-30/h4-10,15-17,21-22,32H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-/m0/s1
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6n/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
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59242
PNG
(Benzotriazole ester, 8 | med.21724, Compound 91)
Show SMILES O=C(On1nnc2ccccc12)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C15H10N4O2/c20-15(11-5-6-12-10(9-11)7-8-16-12)21-19-14-4-2-1-3-13(14)17-18-19/h1-9,16H
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7.5n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.


Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429296
PNG
(jm5b01461, Compound 116)
Show SMILES O=C(On1nnc2ccccc12)C(=O)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C16H10N4O3/c21-15(11-5-6-12-10(9-11)7-8-17-12)16(22)23-20-14-4-2-1-3-13(14)18-19-20/h1-9,17H
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7.5n/an/an/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
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59242
PNG
(Benzotriazole ester, 8 | med.21724, Compound 91)
Show SMILES O=C(On1nnc2ccccc12)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C15H10N4O2/c20-15(11-5-6-12-10(9-11)7-8-16-12)21-19-14-4-2-1-3-13(14)17-18-19/h1-9,16H
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7.5n/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


(2019-nCoV)
BDBM423466
PNG
(WO2006061714, P39.1 | WO2006061714-ID-11)
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
Show InChI InChI=1S/C26H38N4O6/c1-16(2)12-21(24(33)28-20(14-31)13-19-10-11-27-23(19)32)29-25(34)22(17(3)4)30-26(35)36-15-18-8-6-5-7-9-18/h5-9,14,16-17,19-22H,10-13,15H2,1-4H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1
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8.30n/a 8.5n/an/an/an/an/an/a



Texas A&M University



Assay Description
The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...


ChemMedChem (2020)


Article DOI: 10.1002/cmdc.202000924
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429294
PNG
(jm5b01461, Compound 114)
Show SMILES CCN(CC)c1ccc(cc1)C(=O)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C18H18N4O3/c1-3-21(4-2)14-11-9-13(10-12-14)17(23)18(24)25-22-16-8-6-5-7-15(16)19-20-22/h5-12H,3-4H2,1-2H3
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11n/an/an/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
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59240
PNG
(Benzotriazole ester, 6)
Show SMILES CCN(CC)c1ccc(cc1)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C17H18N4O2/c1-3-20(4-2)14-11-9-13(10-12-14)17(22)23-21-16-8-6-5-7-15(16)18-19-21/h5-12H,3-4H2,1-2H3
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11.1n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.


Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429297
PNG
(jm5b01461, Compound 117)
Show SMILES O=C(On1nnc2ccccc12)C(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C16H10N4O3/c21-15(13-9-10-5-1-2-6-11(10)17-13)16(22)23-20-14-8-4-3-7-12(14)18-19-20/h1-9,17H
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12n/an/an/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
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429293
PNG
(jm5b01461, Compound 113)
Show SMILES CNc1ccc(cc1)C(=O)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C15H12N4O3/c1-16-11-8-6-10(7-9-11)14(20)15(21)22-19-13-5-3-2-4-12(13)17-18-19/h2-9,16H,1H3
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12n/an/an/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
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59239
PNG
(Benzotriazole ester, 5)
Show SMILES CNc1ccc(cc1)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C14H12N4O2/c1-15-11-8-6-10(7-9-11)14(19)20-18-13-5-3-2-4-12(13)16-17-18/h2-9,15H,1H3
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12.1n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.


Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59243
PNG
(Benzotriazole ester, 9)
Show SMILES O=C(On1nnc2ccccc12)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C15H10N4O2/c20-15(13-9-10-5-1-2-6-11(10)16-13)21-19-14-8-4-3-7-12(14)17-18-19/h1-9,16H
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12.3n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.


Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59244
PNG
(Benzotriazole ester, 10)
Show SMILES Fc1ccc2[nH]c(cc2c1)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C15H9FN4O2/c16-10-5-6-11-9(7-10)8-13(17-11)15(21)22-20-14-4-2-1-3-12(14)18-19-20/h1-8,17H
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13.8n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.


Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM442754
PNG
(MPI4)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C29H36N4O6/c1-19(2)25(33-29(38)39-18-21-11-7-4-8-12-21)28(37)32-24(15-20-9-5-3-6-10-20)27(36)31-23(17-34)16-22-13-14-30-26(22)35/h3-12,17,19,22-25H,13-16,18H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t22-,23-,24-,25-/m0/s1
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15n/a 15n/an/an/an/an/an/a



Texas A&M University



Assay Description
The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...


ChemMedChem (2020)


Article DOI: 10.1002/cmdc.202000924
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59238
PNG
(Benzotriazole ester, 4 | med.21724, Compound 89)
Show SMILES CN(C)c1ccc(cc1)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C15H14N4O2/c1-18(2)12-9-7-11(8-10-12)15(20)21-19-14-6-4-3-5-13(14)16-17-19/h3-10H,1-2H3
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17n/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
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429292
PNG
(jm5b01461, Compound 112)
Show SMILES CN(C)c1ccc(cc1)C(=O)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C16H14N4O3/c1-19(2)12-9-7-11(8-10-12)15(21)16(22)23-20-14-6-4-3-5-13(14)17-18-20/h3-10H,1-2H3
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17n/an/an/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
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59238
PNG
(Benzotriazole ester, 4 | med.21724, Compound 89)
Show SMILES CN(C)c1ccc(cc1)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C15H14N4O2/c1-18(2)12-9-7-11(8-10-12)15(20)21-19-14-6-4-3-5-13(14)16-17-19/h3-10H,1-2H3
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17.4n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.


Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59237
PNG
(Benzotriazole ester, 3 | med.21724, Compound 88)
Show SMILES Nc1ccccc1C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C13H10N4O2/c14-10-6-2-1-5-9(10)13(18)19-17-12-8-4-3-7-11(12)15-16-17/h1-8H,14H2
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19.5n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.


Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59237
PNG
(Benzotriazole ester, 3 | med.21724, Compound 88)
Show SMILES Nc1ccccc1C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C13H10N4O2/c14-10-6-2-1-5-9(10)13(18)19-17-12-8-4-3-7-11(12)15-16-17/h1-8H,14H2
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20n/an/an/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
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59237
PNG
(Benzotriazole ester, 3 | med.21724, Compound 88)
Show SMILES Nc1ccccc1C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C13H10N4O2/c14-10-6-2-1-5-9(10)13(18)19-17-12-8-4-3-7-11(12)15-16-17/h1-8H,14H2
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20n/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
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59241
PNG
(Benzotriazole ester, 7)
Show SMILES O=C(On1nnc2ccccc12)c1ccc2nc[nH]c2c1
Show InChI InChI=1S/C14H9N5O2/c20-14(9-5-6-10-12(7-9)16-8-15-10)21-19-13-4-2-1-3-11(13)17-18-19/h1-8H,(H,15,16)
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22.9n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.


Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429295
PNG
(jm5b01461, Compound 115)
Show SMILES O=C(On1nnc2ccccc12)C(=O)c1ccc2[nH]cnc2c1
Show InChI InChI=1S/C15H9N5O3/c21-14(9-5-6-10-12(7-9)17-8-16-10)15(22)23-20-13-4-2-1-3-11(13)18-19-20/h1-8H,(H,16,17)
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23n/an/an/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
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429417
PNG
(med.21724, Compound 90)
Show SMILES O=C(On1nnc2ccccc12)c1ccc2[nH]cnc2c1
Show InChI InChI=1S/C14H9N5O2/c20-14(9-5-6-10-12(7-9)16-8-15-10)21-19-13-4-2-1-3-11(13)17-18-19/h1-8H,(H,15,16)
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23n/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


(2019-nCoV)
BDBM420296
PNG
(MPI10 | med.21724, Compound 61 | peptidomimetic al...)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
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30n/a 31n/an/an/an/an/an/a



Texas A&M University



Assay Description
The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...


ChemMedChem (2020)


Article DOI: 10.1002/cmdc.202000924
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM419133
PNG
(BDBM429386 | GC376)
Show SMILES CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/p-1/t15?,16-,17-,20?/m1/s1
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30n/a 31n/an/an/an/an/an/a



Texas A&M University



Assay Description
The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...


ChemMedChem (2020)


Article DOI: 10.1002/cmdc.202000924
More data for this
Ligand-Target Pair
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=1S/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-/m0/s1
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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
Replicase polyprotein 1ab


(2019-nCoV)
BDBM442755
PNG
(MPI5)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C29H42N4O6/c1-19(2)25(33-29(38)39-18-21-11-7-4-8-12-21)28(37)32-24(15-20-9-5-3-6-10-20)27(36)31-23(17-34)16-22-13-14-30-26(22)35/h4,7-8,11-12,17,19-20,22-25H,3,5-6,9-10,13-16,18H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t22-,23-,24-,25-/m0/s1
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32n/a 33n/an/an/an/an/an/a



Texas A&M University



Assay Description
The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...


ChemMedChem (2020)


Article DOI: 10.1002/cmdc.202000924
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM92520
PNG
(TG-0204998)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1)C(=O)NC(C[C@@H]1CCNC1=O)=CCC(C)=O
Show InChI InChI=1S/C32H47N5O7/c1-20(2)16-25(28(40)35-24(13-12-21(3)38)17-23-14-15-33-27(23)39)36-29(41)26(18-34-30(42)32(4,5)6)37-31(43)44-19-22-10-8-7-9-11-22/h7-11,13,20,23,25-26H,12,14-19H2,1-6H3,(H,33,39)(H,34,42)(H,35,40)(H,36,41)(H,37,43)/t23-,25-,26-/m0/s1
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38 -42.4n/an/an/an/an/a6.525



National Yang-Ming University



Assay Description
Peptidomimetic inhibitors against CVB3 3Cpro and SARS-CoV 3CLpro. The inhibition constant of SARS 3CLpro was analyzed with reverse-phase HPLC using a...


J Biol Chem 284: 7646-55 (2009)


Article DOI: 10.1074/jbc.M807947200
BindingDB Entry DOI: 10.7270/Q2SN07KT
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429360
PNG
(jm5b01461, Compound 177)
Show SMILES OB(O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Nc1ccc(NC(=O)c2cc(cc(c2)[N+]([O-])=O)B(O)O)cc1
Show InChI InChI=1S/C20H16B2N4O10/c27-19(11-5-13(21(29)30)9-17(7-11)25(33)34)23-15-1-2-16(4-3-15)24-20(28)12-6-14(22(31)32)10-18(8-12)26(35)36/h1-10,29-32H,(H,23,27)(H,24,28)
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40n/an/an/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


(2019-nCoV)
BDBM442792
PNG
(MPI7)
Show SMILES CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C32H42N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h5-14,19,21,24-27H,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21?,24-,25-,26-,27-/m0/s1
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46n/a 47n/an/an/an/an/an/a



Texas A&M University



Assay Description
The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...


ChemMedChem (2020)


Article DOI: 10.1002/cmdc.202000924
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429365
PNG
(med.21724, Compound 38)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)CC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C
Show InChI InChI=1S/C34H51N3O8/c1-8-43-29(39)15-14-27(19-25-16-17-35-31(25)40)36-32(41)26(18-22(2)3)20-28(38)30(23(4)45-34(5,6)7)37-33(42)44-21-24-12-10-9-11-13-24/h9-15,22-23,25-27,30H,8,16-21H2,1-7H3,(H,35,40)(H,36,41)(H,37,42)/b15-14+/t23?,25-,26+,27+,30-/m0/s1
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50n/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
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM428977
PNG
(jm5b01461, Compound 18)
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)OCc1ccccc1)C(C)OC(C)(C)C
Show InChI InChI=1S/C33H50N4O8/c1-8-43-27(38)15-14-25(19-24-16-17-34-29(24)39)35-30(40)26(18-21(2)3)36-31(41)28(22(4)45-33(5,6)7)37-32(42)44-20-23-12-10-9-11-13-23/h9-15,21-22,24-26,28H,8,16-20H2,1-7H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/b15-14+/t22?,24-,25+,26+,28-/m0/s1
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50n/an/an/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
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429100
PNG
(MPI8 | jm5b01461, Compound 45)
Show SMILES CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C32H48N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,19,21-22,24-27H,5,7-8,11-12,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21?,24-,25-,26-,27-/m0/s1
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53n/an/an/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
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429370
PNG
(med.21724, Compound 41)
Show SMILES CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C33H49N3O7/c1-22(43-33(2,3)4)29(36-32(41)42-21-24-13-9-6-10-14-24)28(38)19-26(17-23-11-7-5-8-12-23)31(40)35-27(20-37)18-25-15-16-34-30(25)39/h6,9-10,13-14,20,22-23,25-27,29H,5,7-8,11-12,15-19,21H2,1-4H3,(H,34,39)(H,35,40)(H,36,41)/t22?,25-,26+,27-,29-/m0/s1
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53n/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
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11233
PNG
(N-[(benzyloxy)carbonyl]-O-(tert-butyl)-L-threonyl-...)
Show SMILES C[C@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C32H48N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,19,21-22,24-27H,5,7-8,11-12,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21-,24-,25-,26-,27-/m0/s1
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53 -41.5n/an/an/an/an/a7.525



TaiGen Biotechnology Co.



Assay Description
The effects of compound on enzyme activity were measured by using peptide cleavage assay. Cleavage products were resolved and analyzed with a reverse...


J Med Chem 49: 4971-80 (2006)


Article DOI: 10.1021/jm0603926
BindingDB Entry DOI: 10.7270/Q24B2ZJT
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11233
PNG
(N-[(benzyloxy)carbonyl]-O-(tert-butyl)-L-threonyl-...)
Show SMILES C[C@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C32H48N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,19,21-22,24-27H,5,7-8,11-12,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21-,24-,25-,26-,27-/m0/s1
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54 -41.5n/an/an/an/an/a6.525



National Yang-Ming University



Assay Description
Peptidomimetic inhibitors against CVB3 3Cpro and SARS-CoV 3CLpro. The inhibition constant of SARS 3CLpro was analyzed with reverse-phase HPLC using a...


J Biol Chem 284: 7646-55 (2009)


Article DOI: 10.1074/jbc.M807947200
BindingDB Entry DOI: 10.7270/Q2SN07KT
More data for this
Ligand-Target Pair
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