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Compile Data Set for Download or QSAR

Found 12932 hits Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1a'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Replicase polyprotein 1ab


(BtCoV)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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


TBA

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

Citation and Details

BindingDB Entry DOI: 10.7270/Q232001P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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


TBA

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

Citation and Details

BindingDB Entry DOI: 10.7270/Q232001P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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


TBA

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

Citation and Details

BindingDB Entry DOI: 10.7270/Q232001P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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)		BDBM581847
PNG
(WO2022208262, Example 16)
Show SMILES COC(=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)COc1cccc(Cl)c1)C2(C)C)C(C)(C)C |r|
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WIPO WO2022208262
 0.210n/an/an/an/an/an/an/an/a


TBA

Assay Description
 The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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)


BindingDB Entry DOI: 10.7270/Q23T9MCM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(PEDV)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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


(PEDV)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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


TBA

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

Citation and Details

BindingDB Entry DOI: 10.7270/Q232001P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581848
PNG
(WO2022208262, Example 17)
Show SMILES COC(=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)COc1cccc(c1)C(F)(F)F)C2(C)C)C(C)(C)C |r|
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WIPO WO2022208262
<0.440n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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


TBA

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

Citation and Details

BindingDB Entry DOI: 10.7270/Q232001P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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


TBA

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

Citation and Details

BindingDB Entry DOI: 10.7270/Q232001P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-NL63)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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


TBA

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

Citation and Details

BindingDB Entry DOI: 10.7270/Q232001P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-HKU1)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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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 0.900n/an/an/an/an/an/an/an/a


TBA

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

Citation and Details

BindingDB Entry DOI: 10.7270/Q232001P
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(2019-nCoV)		BDBM510127
PNG
(Methyl {(2S)-1-[(1R,2S,5S)-2-({(1S)-1-cyano-2-[(3S...)
Show SMILES COC(=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#N)C2(C)C)C(C)(C)C
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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...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2222Z08
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(MHV-A59)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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


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

Citation and Details

BindingDB Entry DOI: 10.7270/Q232001P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(MHV-A59)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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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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)		BDBM581851
PNG
(WO2022208262, Example 24)
Show SMILES COC(=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)COc1ccc(F)cc1F)C2(C)C)C(C)(C)C |r|
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 1.41n/an/an/an/an/an/an/an/a


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Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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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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
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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


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

Citation and Details

BindingDB Entry DOI: 10.7270/Q232001P
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 |r|
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 1.55n/an/an/an/an/an/an/an/a


TBA

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...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2WD43SW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581852
PNG
(WO2022208262, Example 25)
Show SMILES COC(=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)COc1cccc(Cl)c1)C2(C)C |r|
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 1.76n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581850
PNG
(WO2022208262, Example 23)
Show SMILES CC(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(=O)COc1cccc(c1)C(F)(F)F)C2(C)C |r|
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 1.78n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581846
PNG
(WO2022208262, Example 13)
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)COc1ccc(F)cc1F)C2(C)C |r|
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 1.78n/an/an/an/an/an/an/an/a


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Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(2019-nCoV)		BDBM510063
PNG
(N-[(2S)-1-({(1S)-1-Cyano-2-[(3S)-2-oxopyrrolidin-3...)
Show SMILES COc1ccc(F)c2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
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TBA

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...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2222Z08
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581839
PNG
(WO2022208262, Example 1 | WO2022208262, Example 35)
Show SMILES CC(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(=O)COc1ccc(F)cc1F)C2(C)C |r|
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 2.02n/an/an/an/an/an/an/an/a


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Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581855
PNG
(WO2022208262, Example 28)
Show SMILES CC(C)(C)[C@H](NS(=O)(=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(=O)COc1cccc(Cl)c1)C2(C)C |r|
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 2.15n/an/an/an/an/an/an/an/a


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Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581857
PNG
(WO2022208262, Example 30)
Show SMILES COC(=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)COc1ccccc1)C2(C)C)C(C)(C)C |r|
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Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581858
PNG
(WO2022208262, Example 32)
Show SMILES CC[C@H]([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(=O)COc1ccc(F)cc1F)C2(C)C)C(F)(F)F |r|
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 2.42n/an/an/an/an/an/an/an/a


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Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581839
PNG
(WO2022208262, Example 1 | WO2022208262, Example 35)
Show SMILES CC(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(=O)COc1ccc(F)cc1F)C2(C)C |r|
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 2.76n/an/an/an/an/an/an/an/a


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The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581860
PNG
(WO2022208262, Example 8)
Show SMILES Cn1nc(cc1OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C)C(F)F |r|
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 2.87n/an/an/an/an/an/an/an/a


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Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581842
PNG
(WO2022208262, Example 7)
Show SMILES Cn1nc(cc1OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NS(C)(=O)=O)C(C)(C)C)C2(C)C)C(F)(F)F |r|
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 2.88n/an/an/an/an/an/an/an/a


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Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
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
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Assay Description
This is a review article. Please point to the original journal.

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00409
BindingDB Entry DOI: 10.7270/Q2J1069F
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(2019-nCoV)		BDBM556419
PNG
(US11351149, Example 95)
Show SMILES COC(=O)N[C@H](C(=O)N([C@@H](C[C@@H]1CCNC1=O)C#N)C(=O)[C@@H]1C[C@H](CN1)C(F)(F)F)C(C)(C)C
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The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2222Z08
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM496902
PNG
(CVD-0018409 | PF-07321332 | US11351149, Example 13...)
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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 3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114508
BindingDB Entry DOI: 10.7270/Q2PR8119
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(2019-nCoV)		BDBM510129
PNG
((1R,2S,5S)-N-{(1S)-1-Cyano-2-[(3R)-5-hydroxy-2-oxo...)
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]1CC(O)NC1=O)C#N)C2(C)C
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 3n/an/an/an/an/an/an/an/a


TBA

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...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2222Z08
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(2019-nCoV)		BDBM496902
PNG
(CVD-0018409 | PF-07321332 | US11351149, Example 13...)
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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 3n/an/an/an/an/an/an/an/a


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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...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2222Z08
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM496902
PNG
(CVD-0018409 | PF-07321332 | US11351149, Example 13...)
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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 3n/an/an/an/an/an/an/an/a


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Assay Description
Inhibitory activity against Dihydrofolate reductase enzyme purified from Plasmodium berghei.

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


(2019-nCoV)		BDBM496902
PNG
(CVD-0018409 | PF-07321332 | US11351149, Example 13...)
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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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01716
BindingDB Entry DOI: 10.7270/Q2VX0MKR
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 1a


(2019-nCoV)		BDBM510132
PNG
((1R,2S,5S)-N-{(1 S)-1-Cyano-2-[(3S)-2- oxopyrrolid...)
Show SMILES CC(C)(CO)[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
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 3n/an/an/an/an/an/an/an/a


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

Citation and Details

BindingDB Entry DOI: 10.7270/Q2222Z08
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581859
PNG
(WO2022208262, Example 33)
Show SMILES CCn1nc(C)cc1OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C)C2(C)C |r|
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 3.04n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM496902
PNG
(CVD-0018409 | PF-07321332 | US11351149, Example 13...)
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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 3.10n/an/an/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128629
BindingDB Entry DOI: 10.7270/Q2S186JS
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM496902
PNG
(CVD-0018409 | PF-07321332 | US11351149, Example 13...)
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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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00404
BindingDB Entry DOI: 10.7270/Q2222ZT1
More data for this
Ligand-Target Pair
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