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Compile Data Set for Download or QSAR

Found 6469 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 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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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WIPO WO2021205298
0.0300n/an/an/an/an/an/an/an/a



Pfizer Inc.

WIPO


Assay Description
Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...


WIPO WO2021205298 (2021)

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


(BtCoV)
BDBM420298
PNG
(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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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WIPO WO2021205298
0.0300n/an/an/an/an/an/an/an/a



Pfizer Inc.

WIPO


Assay Description
Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...


WIPO WO2021205298 (2021)

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


(BtCoV)
BDBM420298
PNG
(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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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WIPO WO2021205298
0.100n/an/an/an/an/an/an/an/a



Pfizer Inc.

WIPO


Assay Description
Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...


WIPO WO2021205298 (2021)

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


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)
BDBM420298
PNG
(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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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0.120n/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 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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


(2019-nCoV)
BDBM420298
PNG
(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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



Assay Description
The respective human coronavirus Mpro in assay buffer (20 mM Tris-HCl, pH 7.3, 100 mM NaCl, 1 mM EDTA, 5 mM TCEP) and 0.1% BSA was added to assay-rea...


Science 374: 1-13 (2021)

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


(PEDV)
BDBM420298
PNG
(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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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WIPO WO2021205298
0.300n/an/an/an/an/an/an/an/a



Pfizer Inc.

WIPO


Assay Description
Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...


WIPO WO2021205298 (2021)

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


(PEDV)
BDBM420298
PNG
(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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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WIPO WO2021205298
0.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

WIPO


Assay Description
Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...


WIPO WO2021205298 (2021)

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


(HCoV-OC43)
BDBM420298
PNG
(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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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0.770n/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


(BtCoV)
BDBM420298
PNG
(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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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WIPO WO2021205298
0.800n/an/an/an/an/an/an/an/a



Pfizer Inc.

WIPO


Assay Description
Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...


WIPO WO2021205298 (2021)

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


(HCoV-NL63)
BDBM420298
PNG
(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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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WIPO WO2021205298
0.800n/an/an/an/an/an/an/an/a



Pfizer Inc.

WIPO


Assay Description
Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...


WIPO WO2021205298 (2021)

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


(HCoV-HKU1)
BDBM420298
PNG
(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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


(HCoV-HKU1)
BDBM420298
PNG
(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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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WIPO WO2021205298
0.900n/an/an/an/an/an/an/an/a



Pfizer Inc.

WIPO


Assay Description
Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...


WIPO WO2021205298 (2021)

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


(MHV-A59)
BDBM420298
PNG
(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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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WIPO WO2021205298
1.20n/an/an/an/an/an/an/an/a



Pfizer Inc.

WIPO


Assay Description
Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...


WIPO WO2021205298 (2021)

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


(MHV-A59)
BDBM420298
PNG
(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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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1.20n/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 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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
Replicase polyprotein 1ab


(HCoV-229E)
BDBM420298
PNG
(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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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WIPO WO2021205298
1.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

WIPO


Assay Description
Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...


WIPO WO2021205298 (2021)

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


(2019-nCoV)
BDBM535166
PNG
(WO2022013684, Example 18)
Show SMILES CC(C)(C)[C@H](NS(C)(=O)=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C
Show InChI InChI=1S/C29H39N5O6S2/c1-28(2,3)23(33-42(6,39)40)27(38)34-14-16-20(29(16,4)5)21(34)25(37)31-18(13-15-11-12-30-24(15)36)22(35)26-32-17-9-7-8-10-19(17)41-26/h7-10,15-16,18,20-21,23,33H,11-14H2,1-6H3,(H,30,36)(H,31,37)/t15-,16-,18-,20-,21-,23+/m0/s1
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WIPO WO2022013684
1.55n/an/an/an/an/an/an/an/a



PFIZER INC.

WIPO


Assay Description
The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...


WIPO WO2022013684 (2022)

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


(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
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM512405
PNG
(acs.jmedchem.1c00409_ST.2)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1cccc(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(38-34(46)30(21(3)4)40-29(42)19-47-24-11-9-10-23(18-24)41(5)6)33(45)37-26(17-22-14-15-36-32(22)44)31(43)35-39-25-12-7-8-13-28(25)48-35/h7-13,18,20-22,26-27,30H,14-17,19H2,1-6H3,(H,36,44)(H,37,45)(H,38,46)(H,40,42)/t22-,26-,27-,30-/m1/s1
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3n/an/an/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
Replicase polyprotein 1ab


(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


(2019-nCoV)
BDBM496902
PNG
(PF-07321332 | WO2021250648, Example 13 | science.a...)
Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C2(C)C
Show InChI InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1
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3.11n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
The respective human coronavirus Mpro in assay buffer (20 mM Tris-HCl, pH 7.3, 100 mM NaCl, 1 mM EDTA, 5 mM TCEP) and 0.1% BSA was added to assay-rea...


Science 374: 1-13 (2021)

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


(IBV)
BDBM420298
PNG
(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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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WIPO WO2021205298
4n/an/an/an/an/an/an/an/a



Pfizer Inc.

WIPO


Assay Description
Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...


WIPO WO2021205298 (2021)

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


(IBV)
BDBM420298
PNG
(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM512406
PNG
(acs.jmedchem.1c00409_ST.3)
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)c1nc2ccccc2s1
Show InChI InChI=1S/C33H41N5O6S/c1-19(2)16-25(36-31(42)27(20(3)4)38-33(43)44-18-21-10-6-5-7-11-21)30(41)35-24(17-22-14-15-34-29(22)40)28(39)32-37-23-12-8-9-13-26(23)45-32/h5-13,19-20,22,24-25,27H,14-18H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)(H,38,43)/t22-,24-,25-,27-/m1/s1
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4.10n/an/an/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
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM512689
PNG
(acs.jmedchem.1c00409_ST.283)
Show SMILES COc1ccccc1OCC(=O)N[C@H](C(C)C)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/C34H43N5O7S/c1-19(2)16-24(37-33(44)29(20(3)4)39-28(40)18-46-26-12-8-7-11-25(26)45-5)32(43)36-23(17-21-14-15-35-31(21)42)30(41)34-38-22-10-6-9-13-27(22)47-34/h6-13,19-21,23-24,29H,14-18H2,1-5H3,(H,35,42)(H,36,43)(H,37,44)(H,39,40)/t21-,23-,24-,29-/m1/s1
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4.10n/an/an/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
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429242
PNG
(acs.jmedchem.1c00409_ST.4 | 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
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429242
PNG
(acs.jmedchem.1c00409_ST.4 | 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
Replicase polyprotein 1ab


(2019-nCoV)
BDBM535159
PNG
(WO2022013684, Example 14)
Show SMILES CC(C)C(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C)C(C)(C)C
Show InChI InChI=1S/C32H43N5O5S/c1-16(2)26(39)36-25(31(3,4)5)30(42)37-15-18-22(32(18,6)7)23(37)28(41)34-20(14-17-12-13-33-27(17)40)24(38)29-35-19-10-8-9-11-21(19)43-29/h8-11,16-18,20,22-23,25H,12-15H2,1-7H3,(H,33,40)(H,34,41)(H,36,39)/t17-,18-,20-,22-,23-,25+/m0/s1
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WIPO WO2022013684
6.02n/an/an/an/an/an/an/an/a



PFIZER INC.

WIPO


Assay Description
The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...


WIPO WO2022013684 (2022)

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


(2019-nCoV)
BDBM535160
PNG
(WO2022013684, Example 15)
Show SMILES CCC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C)C(C)(C)C
Show InChI InChI=1S/C31H41N5O5S/c1-7-21(37)35-25(30(2,3)4)29(41)36-15-17-22(31(17,5)6)23(36)27(40)33-19(14-16-12-13-32-26(16)39)24(38)28-34-18-10-8-9-11-20(18)42-28/h8-11,16-17,19,22-23,25H,7,12-15H2,1-6H3,(H,32,39)(H,33,40)(H,35,37)/t16-,17-,19-,22-,23-,25+/m0/s1
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WIPO WO2022013684
6.14n/an/an/an/an/an/an/an/a



PFIZER INC.

WIPO


Assay Description
The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...


WIPO WO2022013684 (2022)

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


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429242
PNG
(acs.jmedchem.1c00409_ST.4 | 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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6.30n/an/an/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
Replicase polyprotein 1ab


(2019-nCoV)
BDBM535290
PNG
(WO2022021841, 37)
Show SMILES Fc1cccc(CCC(=O)N2C[C@@H]3CCC[C@H]3C2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)c1
Show InChI InChI=1S/C24H30FN3O4/c25-18-5-1-3-15(11-18)7-8-21(30)28-13-17-4-2-6-20(17)22(28)24(32)27-19(14-29)12-16-9-10-26-23(16)31/h1,3,5,11,14,16-17,19-20,22H,2,4,6-10,12-13H2,(H,26,31)(H,27,32)/t16-,17-,19-,20+,22?/m0/s1
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WIPO WO2022021841
7n/an/an/an/an/an/an/an/a



SICHUAN UNIVERSITY

WIPO


Assay Description
SARS-CoV-2 Mpro (final concentration 750 nM) plus every compound in 25 uL of buffer (20 mM Tris-HCl, pH 7.5, 150mM NaCl,1mM EDTA,2mM DT...


WIPO WO2022021841 (2022)

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


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59242
PNG
(Benzotriazole ester, 8 | acs.jmedchem.1c00409_ST.6...)
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
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59242
PNG
(Benzotriazole ester, 8 | acs.jmedchem.1c00409_ST.6...)
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


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59242
PNG
(Benzotriazole ester, 8 | acs.jmedchem.1c00409_ST.6...)
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



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
Replicase polyprotein 1ab


(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
Replicase polyprotein 1ab


(2019-nCoV)
BDBM535126
PNG
((1R,2S,5S)-6,6-Dimethyl-3-[N-(methylsulfonyl)-L-va...)
Show SMILES CC(C)[C@H](NS(C)(=O)=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3c(cccc3s1)C(F)(F)F)C2(C)C
Show InChI InChI=1S/C29H36F3N5O6S2/c1-13(2)20(36-45(5,42)43)27(41)37-12-16-19(28(16,3)4)22(37)25(40)34-17(11-14-9-10-33-24(14)39)23(38)26-35-21-15(29(30,31)32)7-6-8-18(21)44-26/h6-8,13-14,16-17,19-20,22,36H,9-12H2,1-5H3,(H,33,39)(H,34,40)/t14-,16-,17-,19-,20-,22-/m0/s1
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WIPO WO2022013684
7.74n/an/an/an/an/an/an/an/a



PFIZER INC.

WIPO


Assay Description
The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...


WIPO WO2022013684 (2022)

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


(2019-nCoV)
BDBM496900
PNG
(science.abl4784, 4)
Show SMILES CC(C)[C@H](NS(C)(=O)=O)C(=O)N1C[C@@H]2[C@H]([C@@H]1C(=O)N[C@H](C[C@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C
Show InChI InChI=1S/C28H37N5O6S2/c1-14(2)21(32-41(5,38)39)27(37)33-13-16-20(28(16,3)4)22(33)25(36)30-18(12-15-10-11-29-24(15)35)23(34)26-31-17-8-6-7-9-19(17)40-26/h6-9,14-16,18,20-22,32H,10-13H2,1-5H3,(H,29,35)(H,30,36)/t15-,16-,18-,20-,21+,22-/m1/s1
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7.93n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
The respective human coronavirus Mpro in assay buffer (20 mM Tris-HCl, pH 7.3, 100 mM NaCl, 1 mM EDTA, 5 mM TCEP) and 0.1% BSA was added to assay-rea...


Science 374: 1-13 (2021)

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


(2019-nCoV)
BDBM423466
PNG
(WO2006061714, P39.1 | WO2006061714-ID-11 | cmdc.20...)
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
Replicase polyprotein 1ab


(2019-nCoV)
BDBM535192
PNG
(WO2022021841, 6)
Show SMILES CC1CNC(=O)[C@@H]1C[C@H](NC(=O)C1[C@@H]2[C@H](CN1C(=O)COc1ccc(Cl)cc1Cl)C2(C)C)C(=O)CF
Show InChI InChI=1S/C25H30Cl2FN3O5/c1-12-9-29-23(34)14(12)7-17(18(32)8-28)30-24(35)22-21-15(25(21,2)3)10-31(22)20(33)11-36-19-5-4-13(26)6-16(19)27/h4-6,12,14-15,17,21-22H,7-11H2,1-3H3,(H,29,34)(H,30,35)/t12?,14-,15+,17+,21+,22?/m1/s1
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WIPO WO2022021841
9n/an/an/an/an/an/an/an/a



SICHUAN UNIVERSITY

WIPO


Assay Description
SARS-CoV-2 Mpro (final concentration 750 nM) plus every compound in 25 uL of buffer (20 mM Tris-HCl, pH 7.5, 150mM NaCl,1mM EDTA,2mM DT...


WIPO WO2022021841 (2022)

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


(2019-nCoV)
BDBM535264
PNG
(WO2022021841, 26)
Show SMILES Clc1ccc(OCC(=O)N2C[C@@H]3CCC[C@H]3C2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)cc1
Show InChI InChI=1S/C23H28ClN3O5/c24-16-4-6-18(7-5-16)32-13-20(29)27-11-15-2-1-3-19(15)21(27)23(31)26-17(12-28)10-14-8-9-25-22(14)30/h4-7,12,14-15,17,19,21H,1-3,8-11,13H2,(H,25,30)(H,26,31)/t14-,15-,17-,19+,21?/m0/s1
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WIPO WO2022021841
9n/an/an/an/an/an/an/an/a



SICHUAN UNIVERSITY

WIPO


Assay Description
SARS-CoV-2 Mpro (final concentration 750 nM) plus every compound in 25 uL of buffer (20 mM Tris-HCl, pH 7.5, 150mM NaCl,1mM EDTA,2mM DT...


WIPO WO2022021841 (2022)

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


(2019-nCoV)
BDBM535324
PNG
(WO2022021841, 43)
Show SMILES CC1(C)[C@H]2CN(C([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)COc1ccc(Cl)cc1
Show InChI InChI=1S/C23H28ClN3O5/c1-23(2)17-10-27(18(29)12-32-16-5-3-14(24)4-6-16)20(19(17)23)22(31)26-15(11-28)9-13-7-8-25-21(13)30/h3-6,11,13,15,17,19-20H,7-10,12H2,1-2H3,(H,25,30)(H,26,31)/t13-,15-,17-,19-,20?/m0/s1
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WIPO WO2022021841
9n/an/an/an/an/an/an/an/a



SICHUAN UNIVERSITY

WIPO


Assay Description
SARS-CoV-2 Mpro (final concentration 750 nM) plus every compound in 25 uL of buffer (20 mM Tris-HCl, pH 7.5, 150mM NaCl,1mM EDTA,2mM DT...


WIPO WO2022021841 (2022)

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


(2019-nCoV)
BDBM535168
PNG
(WO2022013684, Example 19)
Show SMILES CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C)C(C)(C)C
Show InChI InChI=1S/C30H39N5O5S/c1-15(36)32-24(29(2,3)4)28(40)35-14-17-21(30(17,5)6)22(35)26(39)33-19(13-16-11-12-31-25(16)38)23(37)27-34-18-9-7-8-10-20(18)41-27/h7-10,16-17,19,21-22,24H,11-14H2,1-6H3,(H,31,38)(H,32,36)(H,33,39)/t16-,17-,19-,21-,22-,24+/m0/s1
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WIPO WO2022013684
9.77n/an/an/an/an/an/an/an/a



PFIZER INC.

WIPO


Assay Description
The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...


WIPO WO2022013684 (2022)

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


(2019-nCoV)
BDBM535331
PNG
(WO2022021841, 44)
Show SMILES CC1(C)[C@H]2CN(C([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)COc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C23H27Cl2N3O5/c1-23(2)15-9-28(18(30)11-33-17-4-3-13(24)8-16(17)25)20(19(15)23)22(32)27-14(10-29)7-12-5-6-26-21(12)31/h3-4,8,10,12,14-15,19-20H,5-7,9,11H2,1-2H3,(H,26,31)(H,27,32)/t12-,14-,15-,19-,20?/m0/s1
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WIPO WO2022021841
10n/an/an/an/an/an/an/an/a



SICHUAN UNIVERSITY

WIPO


Assay Description
SARS-CoV-2 Mpro (final concentration 750 nM) plus every compound in 25 uL of buffer (20 mM Tris-HCl, pH 7.5, 150mM NaCl,1mM EDTA,2mM DT...


WIPO WO2022021841 (2022)

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


(2019-nCoV)
BDBM535164
PNG
(WO2022013684, Example 16)
Show SMILES CCS(=O)(=O)N[C@@H](C(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C
Show InChI InChI=1S/C29H39N5O6S2/c1-6-42(39,40)33-22(15(2)3)28(38)34-14-17-21(29(17,4)5)23(34)26(37)31-19(13-16-11-12-30-25(16)36)24(35)27-32-18-9-7-8-10-20(18)41-27/h7-10,15-17,19,21-23,33H,6,11-14H2,1-5H3,(H,30,36)(H,31,37)/t16-,17-,19-,21-,22-,23-/m0/s1
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WIPO WO2022013684
10n/an/an/an/an/an/an/an/a



PFIZER INC.

WIPO


Assay Description
The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...


WIPO WO2022013684 (2022)

More data for this
Ligand-Target Pair
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