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Compile Data Set for Download or QSAR

Found 622 hits with Last Name = 'sammons' and Initial = 'mf'   
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


(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


(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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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


(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-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


(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-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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WIPO WO2021205298
 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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 1n/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 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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WIPO WO2021205298
 1.20n/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-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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WIPO WO2021205298
 1.5n/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 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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 2n/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


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)		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


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)		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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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)		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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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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 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)


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


(2019-nCoV)		BDBM556413
PNG
(US11351149, Example 92)
Show SMILES Cc1ccc(CC(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)C(F)(F)F)C(C)(C)C)cc1
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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 1a


(2019-nCoV)		BDBM556406
PNG
(US11351149, Example 85)
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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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


(IBV)		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
 4n/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
Glucagon receptor


(Homo sapiens (Human))		BDBM50360584
PNG
(CHEMBL1933350)
Show SMILES CCC[C@@H]([C@@H](c1c[nH]c2c(F)cc(C)cc12)c1ccc(Cl)cc1)c1ccc(cc1)C(=O)NCCC(O)=O |r|
Show InChI InChI=1S/C30H30ClFN2O3/c1-3-4-23(19-5-7-21(8-6-19)30(37)33-14-13-27(35)36)28(20-9-11-22(31)12-10-20)25-17-34-29-24(25)15-18(2)16-26(29)32/h5-12,15-17,23,28,34H,3-4,13-14H2,1-2H3,(H,33,37)(H,35,36)/t23-,28+/m1/s1
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 4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]Glucagon-Cex from human GCGR

Bioorg Med Chem Lett 22: 415-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.113
BindingDB Entry DOI: 10.7270/Q2H70G82
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(2019-nCoV)		BDBM556398
PNG
(US11351149, Example 77)
Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N([C@@H](C[C@@H]1CCNC1=O)C#N)C(=O)[C@@H]1C[C@H](CN1)C(F)(F)F
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 4n/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)		BDBM510126
PNG
((1R,2S,5S)-N-{(1 S)-1-Cyano-2-[(3S)-2-oxopyrrolidi...)
Show SMILES CNC(=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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 5n/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)		BDBM510068
PNG
(N-[(2S)-1-({(1 S)-1-Cyano-2-[(3S)-2-oxopyrrolidin-...)
Show SMILES COc1ccc(F)c2[nH]c(cc12)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
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 5n/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
Glucagon receptor


(Homo sapiens (Human))		BDBM2437
PNG
(US8507533, 157)
Show SMILES CC1(C)CC(C1)C(Nc1cnc(nc1)-n1cc(cn1)C(F)(F)F)c1ccc(cc1)C(=O)NCCC(O)=O
Show InChI InChI=1S/C25H27F3N6O3/c1-24(2)9-17(10-24)21(15-3-5-16(6-4-15)22(37)29-8-7-20(35)36)33-19-12-30-23(31-13-19)34-14-18(11-32-34)25(26,27)28/h3-6,11-14,17,21,33H,7-10H2,1-2H3,(H,29,37)(H,35,36)
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 5.60n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-glucagon from human glucagon receptor expressed in Chem-1 cell membranes after 6 to 10 hrs by scintillation proximity assay

Bioorg Med Chem Lett 25: 4057-64 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.092
BindingDB Entry DOI: 10.7270/Q2HM5B7N
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(2019-nCoV)		BDBM510136
PNG
((1R,2S,5S)-N-{(1S)-1-Cyano-2-[(3S)-2-oxopyrrolidin...)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C(=O)[C@H](CC1CCC1)NC(=O)C(F)(F)F
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 6n/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
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM50398061
PNG
(CHEMBL2181928)
Show SMILES C[C@@H]1CN([C@@H](CO1)c1ccccc1)c1ccc2OCC(=O)Nc2n1 |r|
Show InChI InChI=1S/C18H19N3O3/c1-12-9-21(14(10-23-12)13-5-3-2-4-6-13)16-8-7-15-18(19-16)20-17(22)11-24-15/h2-8,12,14H,9-11H2,1H3,(H,19,20,22)/t12-,14+/m1/s1
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 6.30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-aldosterone from human GST-tagged MR ligand binding domain after 4 hrs by liquid scintillation counting

J Med Chem 61: 1086-1097 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01515
BindingDB Entry DOI: 10.7270/Q2V1277H
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(2019-nCoV)		BDBM510137
PNG
((1R,2S,5S)-N-{(1S)-1-Cyano-2-[(3S)-2-oxopyrrolidin...)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C(=O)[C@@H](CC1CCC1)NC(=O)C(F)(F)F
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 7n/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)		BDBM510139
PNG
((1R,2S,5S)-N-{(1S)-1-Cyano-2-[(3S)-2-oxopyrrolidin...)
Show SMILES CC(C)(C)[C@H](NC(=O)COc1ccc(F)cc1)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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 7n/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 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)


BindingDB Entry DOI: 10.7270/Q23T9MCM
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))		BDBM50360599
PNG
(CHEMBL1933365)
Show SMILES OC(=O)CCNC(=O)c1ccc(cc1)C(Nc1cnn(c1)-c1ccc(cc1)C(F)(F)F)C1CCCC1
Show InChI InChI=1S/C26H27F3N4O3/c27-26(28,29)20-9-11-22(12-10-20)33-16-21(15-31-33)32-24(17-3-1-2-4-17)18-5-7-19(8-6-18)25(36)30-14-13-23(34)35/h5-12,15-17,24,32H,1-4,13-14H2,(H,30,36)(H,34,35)
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 9n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]Glucagon-Cex from human GCGR

Bioorg Med Chem Lett 22: 415-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.113
BindingDB Entry DOI: 10.7270/Q2H70G82
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))		BDBM50360599
PNG
(CHEMBL1933365)
Show SMILES OC(=O)CCNC(=O)c1ccc(cc1)C(Nc1cnn(c1)-c1ccc(cc1)C(F)(F)F)C1CCCC1
Show InChI InChI=1S/C26H27F3N4O3/c27-26(28,29)20-9-11-22(12-10-20)33-16-21(15-31-33)32-24(17-3-1-2-4-17)18-5-7-19(8-6-18)25(36)30-14-13-23(34)35/h5-12,15-17,24,32H,1-4,13-14H2,(H,30,36)(H,34,35)
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 9n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]Glucagon-Cex from human GCGR

Bioorg Med Chem Lett 22: 415-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.113
BindingDB Entry DOI: 10.7270/Q2H70G82
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(2019-nCoV)		BDBM556422
PNG
(US11351149, Example 97 | US11351149, Example 98)
Show SMILES CCC(C(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)C(F)(F)F |r|
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 11n/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)		BDBM510141
PNG
((1R,2S,5S)-N-{(1S)-1-Cyano-2-[(3S)-2-oxopyrrolidin...)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C(=O)[C@H](Cn1cccn1)NC(=O)C(F)(F)F
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 11n/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
Glucagon receptor


(Homo sapiens (Human))		BDBM50433595
PNG
(CHEMBL2381827)
Show SMILES CCCC(Nc1cc(C)c(c(C)c1)-n1cc(cn1)C(F)(F)F)c1ccc(cc1)C(=O)NCCC(O)=O
Show InChI InChI=1S/C26H29F3N4O3/c1-4-5-22(18-6-8-19(9-7-18)25(36)30-11-10-23(34)35)32-21-12-16(2)24(17(3)13-21)33-15-20(14-31-33)26(27,28)29/h6-9,12-15,22,32H,4-5,10-11H2,1-3H3,(H,30,36)(H,34,35)
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 12n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin

Bioorg Med Chem Lett 23: 3051-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.014
BindingDB Entry DOI: 10.7270/Q27M099R
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))		BDBM50360598
PNG
(CHEMBL1933364)
Show SMILES OC(=O)CCNC(=O)c1ccc(cc1)C(CCC(F)(F)F)Nc1cnn(c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C24H22F6N4O3/c25-23(26,27)11-9-20(15-1-3-16(4-2-15)22(37)31-12-10-21(35)36)33-18-13-32-34(14-18)19-7-5-17(6-8-19)24(28,29)30/h1-8,13-14,20,33H,9-12H2,(H,31,37)(H,35,36)
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 12n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]Glucagon-Cex from human GCGR

Bioorg Med Chem Lett 22: 415-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.113
BindingDB Entry DOI: 10.7270/Q2H70G82
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM496901
PNG
(science.abl4784, 5)
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)c1nc3ccccc3s1)C2(C)C
Show InChI InChI=1S/C29H34F3N5O5S/c1-13(2)20(36-27(42)29(30,31)32)26(41)37-12-15-19(28(15,3)4)21(37)24(40)34-17(11-14-9-10-33-23(14)39)22(38)25-35-16-7-5-6-8-18(16)43-25/h5-8,13-15,17,19-21H,9-12H2,1-4H3,(H,33,39)(H,34,40)(H,36,42)/t14-,15-,17-,19-,20+,21-/m1/s1
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 12n/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
Glucagon receptor


(Homo sapiens (Human))		BDBM50360598
PNG
(CHEMBL1933364)
Show SMILES OC(=O)CCNC(=O)c1ccc(cc1)C(CCC(F)(F)F)Nc1cnn(c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C24H22F6N4O3/c25-23(26,27)11-9-20(15-1-3-16(4-2-15)22(37)31-12-10-21(35)36)33-18-13-32-34(14-18)19-7-5-17(6-8-19)24(28,29)30/h1-8,13-14,20,33H,9-12H2,(H,31,37)(H,35,36)
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 12n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]Glucagon-Cex from human GCGR

Bioorg Med Chem Lett 22: 415-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.113
BindingDB Entry DOI: 10.7270/Q2H70G82
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(2019-nCoV)		BDBM510048
PNG
((1R,2S,5S)-N-{(1S)-1-Cyano-2-[(3S)-2-oxopyrrolidin...)
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#N)C2(C)C
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 13n/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)		BDBM510141
PNG
((1R,2S,5S)-N-{(1S)-1-Cyano-2-[(3S)-2-oxopyrrolidin...)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C(=O)[C@H](Cn1cccn1)NC(=O)C(F)(F)F
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 14n/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
Glucagon receptor


(Homo sapiens (Human))		BDBM50433577
PNG
(CHEMBL2381848)
Show SMILES CCC[C@H](Oc1cc(C)c(c(C)c1)-n1cc(cn1)C(F)(F)F)c1ccc(cc1)C(=O)NCCC(O)=O |r|
Show InChI InChI=1S/C26H28F3N3O4/c1-4-5-22(18-6-8-19(9-7-18)25(35)30-11-10-23(33)34)36-21-12-16(2)24(17(3)13-21)32-15-20(14-31-32)26(27,28)29/h6-9,12-15,22H,4-5,10-11H2,1-3H3,(H,30,35)(H,33,34)/t22-/m0/s1
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 14n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin

Bioorg Med Chem Lett 23: 3051-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.014
BindingDB Entry DOI: 10.7270/Q27M099R
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))		BDBM142039
PNG
(US8927577, 118 | US8927577, 20 | US8927577, 35)
Show SMILES Cc1cc2cc(F)ccc2nc1NC(C1CC(C)(C)C1)c1ccc(cc1)C(=O)NCCC(O)=O
Show InChI InChI=1S/C27H30FN3O3/c1-16-12-19-13-21(28)8-9-22(19)30-25(16)31-24(20-14-27(2,3)15-20)17-4-6-18(7-5-17)26(34)29-11-10-23(32)33/h4-9,12-13,20,24H,10-11,14-15H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)
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 14n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-glucagon from human glucagon receptor expressed in Chem-1 cell membranes after 6 to 10 hrs by scintillation proximity assay

Bioorg Med Chem Lett 25: 4057-64 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.092
BindingDB Entry DOI: 10.7270/Q2HM5B7N
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))		BDBM50119555
PNG
(CHEMBL3617571)
Show SMILES CC(C)C[C@H](Nc1ccc(cn1)C(=O)NCCC(O)=O)c1cnc(nc1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C25H26F3N5O3/c1-15(2)11-20(33-21-8-5-17(12-30-21)24(36)29-10-9-22(34)35)18-13-31-23(32-14-18)16-3-6-19(7-4-16)25(26,27)28/h3-8,12-15,20H,9-11H2,1-2H3,(H,29,36)(H,30,33)(H,34,35)/t20-/m0/s1
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 15n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-glucagon from human glucagon receptor expressed in Chem-1 cell membranes after 6 to 10 hrs by scintillation proximity assay

Bioorg Med Chem Lett 25: 4057-64 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.092
BindingDB Entry DOI: 10.7270/Q2HM5B7N
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(2019-nCoV)		BDBM556411
PNG
(US11351149, Example 90)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C(=O)[C@H](Cc1ccccn1)NC(=O)C(F)(F)F
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 15n/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
Glucagon receptor


(Homo sapiens (Human))		BDBM123557
PNG
(US8748624, 43)
Show SMILES Cc1cc(ccc1-c1ccc(NCc2ccc(cc2-c2ccc(nc2)C(=O)NCCC(O)=O)C(F)(F)F)cc1Cl)C(F)(F)F
Show InChI InChI=1S/C31H24ClF6N3O3/c1-17-12-20(30(33,34)35)5-7-23(17)24-8-6-22(14-26(24)32)40-15-18-2-4-21(31(36,37)38)13-25(18)19-3-9-27(41-16-19)29(44)39-11-10-28(42)43/h2-9,12-14,16,40H,10-11,15H2,1H3,(H,39,44)(H,42,43)
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 17n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-glucagon from full length human glucagon receptor expressed in HEK293 cell membranes after 2 hrs by scintillation counting ana...

Bioorg Med Chem Lett 25: 4057-64 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.092
BindingDB Entry DOI: 10.7270/Q2HM5B7N
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(2019-nCoV)		BDBM556396
PNG
((2S,4R)-4-tert-Butyl-N-{(1S)-1-cyano-2-[(3S)-2-oxo...)
Show SMILES CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC
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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 1a


(2019-nCoV)		BDBM510064
PNG
(N-[(2S)-1-({(1S)-1- Cyano-2-[(3S)-2-oxopyrrolidin-...)
Show SMILES COc1c(F)ccc2[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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 18n/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)		BDBM556407
PNG
(US11351149, Example 86)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C(=O)C(CCC(F)(F)F)NC(=O)C(F)(F)F
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 18n/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)		BDBM510066
PNG
(N-[(2S)-1-({(1S)-1-Cyano-2-[(3S)-2-oxopyrrolidin-3...)
Show SMILES COc1c(F)cc(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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 19n/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
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