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Articleid 10421

Compile data set for download or QSAR
Found 27 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Replicase polyprotein 1ab


(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


(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


(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)		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)		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
Replicase polyprotein 1ab


(2019-nCoV)		BDBM535123
PNG
((1R,2S,5S)-N-{(2S)-1-(1,3-Benzothiazol-2-yl)-1-oxo...)
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-/m0/s1
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WIPO WO2022013684
 11n/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)		BDBM535143
PNG
(WO2022013684, Example 11)
Show SMILES CC(C)(C)[C@H](NS(=O)(=O)C(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/C32H45N5O6S2/c1-30(2,3)25(36-45(42,43)31(4,5)6)29(41)37-16-18-22(32(18,7)8)23(37)27(40)34-20(15-17-13-14-33-26(17)39)24(38)28-35-19-11-9-10-12-21(19)44-28/h9-12,17-18,20,22-23,25,36H,13-16H2,1-8H3,(H,33,39)(H,34,40)/t17-,18-,20-,22-,23-,25+/m0/s1
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WIPO WO2022013684
 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


(2019-nCoV)		BDBM535129
PNG
((1R,2S,5S)-N-{(2S)-1-(1,3-Benzothiazol-2-yl)-1-oxo...)
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-/m0/s1
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WIPO WO2022013684
 15n/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)		BDBM535141
PNG
(WO2022013684, Example 10)
Show SMILES CC(C)[C@H](NS(=O)(=O)C1CC1)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/C30H39N5O6S2/c1-15(2)23(34-43(40,41)17-9-10-17)29(39)35-14-18-22(30(18,3)4)24(35)27(38)32-20(13-16-11-12-31-26(16)37)25(36)28-33-19-7-5-6-8-21(19)42-28/h5-8,15-18,20,22-24,34H,9-14H2,1-4H3,(H,31,37)(H,32,38)/t16-,18-,20-,22-,23-,24-/m0/s1
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WIPO WO2022013684
 20n/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)		BDBM535075
PNG
((6S)-N-{(2S)-1-(1,3-Benzothiazol-2-yl)-1-oxo-3-[(3...)
Show SMILES CC(C)[C@H](NS(C)(=O)=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C27H35N5O6S2/c1-15(2)21(31-40(3,37)38)26(36)32-14-27(9-10-27)13-19(32)24(35)29-18(12-16-8-11-28-23(16)34)22(33)25-30-17-6-4-5-7-20(17)39-25/h4-7,15-16,18-19,21,31H,8-14H2,1-3H3,(H,28,34)(H,29,35)/t16-,18-,19-,21-/m0/s1
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WIPO WO2022013684
 20n/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)		BDBM535145
PNG
(WO2022013684, Example 12)
Show SMILES CC(C)[C@H](NS(=O)(=O)C(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/C31H43N5O6S2/c1-16(2)23(35-44(41,42)30(3,4)5)29(40)36-15-18-22(31(18,6)7)24(36)27(39)33-20(14-17-12-13-32-26(17)38)25(37)28-34-19-10-8-9-11-21(19)43-28/h8-11,16-18,20,22-24,35H,12-15H2,1-7H3,(H,32,38)(H,33,39)/t17-,18-,20-,22-,23-,24-/m0/s1
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 34n/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)		BDBM535165
PNG
(WO2022013684, Example 17)
Show SMILES CC(C)(C)[C@H](NC(=O)C(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/C33H45N5O5S/c1-31(2,3)25(37-30(43)32(4,5)6)29(42)38-16-18-22(33(18,7)8)23(38)27(41)35-20(15-17-13-14-34-26(17)40)24(39)28-36-19-11-9-10-12-21(19)44-28/h9-12,17-18,20,22-23,25H,13-16H2,1-8H3,(H,34,40)(H,35,41)(H,37,43)/t17-,18-,20-,22-,23-,25+/m0/s1
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WIPO WO2022013684
 99n/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)		BDBM535130
PNG
(WO2022013684, Example 6 | tert-Butyl {(2S)-1-[(1R,...)
Show SMILES CC(C)[C@H](NC(=O)OC(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/C32H43N5O6S/c1-16(2)23(36-30(42)43-31(3,4)5)29(41)37-15-18-22(32(18,6)7)24(37)27(40)34-20(14-17-12-13-33-26(17)39)25(38)28-35-19-10-8-9-11-21(19)44-28/h8-11,16-18,20,22-24H,12-15H2,1-7H3,(H,33,39)(H,34,40)(H,36,42)/t17-,18-,20-,22-,23-,24-/m0/s1
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WIPO WO2022013684
 137n/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)		BDBM535146
PNG
(WO2022013684, 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(=O)c1nc3ccccc3s1)C2(C)C
Show InChI InChI=1S/C30H36F3N5O5S/c1-28(2,3)22(37-27(43)30(31,32)33)26(42)38-13-15-19(29(15,4)5)20(38)24(41)35-17(12-14-10-11-34-23(14)40)21(39)25-36-16-8-6-7-9-18(16)44-25/h6-9,14-15,17,19-20,22H,10-13H2,1-5H3,(H,34,40)(H,35,41)(H,37,43)/t14-,15-,17-,19-,20-,22+/m0/s1
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WIPO WO2022013684
 139n/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)		BDBM535122
PNG
((1R,2S,5S)-N-{(2S)-1-(1,3-Benzothiazol-2-yl)-1-oxo...)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1)C(=O)c1cc2ccccc2[nH]1
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 206n/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)		BDBM535131
PNG
(WO2022013684, Example 8)
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)c1nc3cccc(c3s1)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)21(37)25(40)34-18(11-14-9-10-33-24(14)39)22(38)26-35-17-8-6-7-15(23(17)44-26)29(30,31)32/h6-8,13-14,16,18-21,36H,9-12H2,1-5H3,(H,33,39)(H,34,40)/t14-,16-,18-,19-,20-,21-/m0/s1
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WIPO WO2022013684
 6.33E+3n/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)		BDBM535140
PNG
(WO2022013684, Example 9)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1)C(=O)[C@@H]1CCCO1
Show InChI InChI=1S/C27H32N4O5S/c1-27(2)15-13-31(26(35)18-7-5-11-36-18)21(20(15)27)24(34)29-17(12-14-9-10-28-23(14)33)22(32)25-30-16-6-3-4-8-19(16)37-25/h3-4,6,8,14-15,17-18,20-21H,5,7,9-13H2,1-2H3,(H,28,33)(H,29,34)/t14-,15-,17-,18-,20-,21-/m0/s1
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WIPO WO2022013684
>1.00E+4n/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)		BDBM535170
PNG
(WO2022013684, Example 20)
Show SMILES CC1(C)C[C@H](N(C1)C(=O)[C@H]1CCCO1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C26H32N4O5S/c1-26(2)13-18(30(14-26)25(34)19-7-5-11-35-19)23(33)28-17(12-15-9-10-27-22(15)32)21(31)24-29-16-6-3-4-8-20(16)36-24/h3-4,6,8,15,17-19H,5,7,9-14H2,1-2H3,(H,27,32)(H,28,33)/t15-,17-,18-,19+/m0/s1
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WIPO WO2022013684
>1.08E+4n/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)		BDBM535130
PNG
(WO2022013684, Example 6 | tert-Butyl {(2S)-1-[(1R,...)
Show SMILES CC(C)[C@H](NC(=O)OC(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/C32H43N5O6S/c1-16(2)23(36-30(42)43-31(3,4)5)29(41)37-15-18-22(32(18,6)7)24(37)27(40)34-20(14-17-12-13-33-26(17)39)25(38)28-35-19-10-8-9-11-21(19)44-28/h8-11,16-18,20,22-24H,12-15H2,1-7H3,(H,33,39)(H,34,40)(H,36,42)/t17-,18-,20-,22-,23-,24-/m0/s1
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WIPO WO2022013684
n/an/an/an/a 492n/an/an/an/a



PFIZER INC.

WIPO


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...

WIPO WO2022013684 (2022)

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


(2019-nCoV)		BDBM535143
PNG
(WO2022013684, Example 11)
Show SMILES CC(C)(C)[C@H](NS(=O)(=O)C(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/C32H45N5O6S2/c1-30(2,3)25(36-45(42,43)31(4,5)6)29(41)37-16-18-22(32(18,7)8)23(37)27(40)34-20(15-17-13-14-33-26(17)39)24(38)28-35-19-11-9-10-12-21(19)44-28/h9-12,17-18,20,22-23,25,36H,13-16H2,1-8H3,(H,33,39)(H,34,40)/t17-,18-,20-,22-,23-,25+/m0/s1
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WIPO WO2022013684
n/an/an/an/a 155n/an/an/an/a



PFIZER INC.

WIPO


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...

WIPO WO2022013684 (2022)

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


(2019-nCoV)		BDBM535075
PNG
((6S)-N-{(2S)-1-(1,3-Benzothiazol-2-yl)-1-oxo-3-[(3...)
Show SMILES CC(C)[C@H](NS(C)(=O)=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C27H35N5O6S2/c1-15(2)21(31-40(3,37)38)26(36)32-14-27(9-10-27)13-19(32)24(35)29-18(12-16-8-11-28-23(16)34)22(33)25-30-17-6-4-5-7-20(17)39-25/h4-7,15-16,18-19,21,31H,8-14H2,1-3H3,(H,28,34)(H,29,35)/t16-,18-,19-,21-/m0/s1
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WIPO WO2022013684
n/an/an/an/a 5.68E+3n/an/an/an/a



PFIZER INC.

WIPO


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...

WIPO WO2022013684 (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
n/an/an/an/a 1.33E+3n/an/an/an/a



PFIZER INC.

WIPO


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...

WIPO WO2022013684 (2022)

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


(2019-nCoV)		BDBM535123
PNG
((1R,2S,5S)-N-{(2S)-1-(1,3-Benzothiazol-2-yl)-1-oxo...)
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-/m0/s1
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WIPO WO2022013684
n/an/an/an/a 1.21E+3n/an/an/an/a



PFIZER INC.

WIPO


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...

WIPO WO2022013684 (2022)

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
n/an/an/an/a 129n/an/an/an/a



PFIZER INC.

WIPO


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...

WIPO WO2022013684 (2022)

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


(2019-nCoV)		BDBM535165
PNG
(WO2022013684, Example 17)
Show SMILES CC(C)(C)[C@H](NC(=O)C(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/C33H45N5O5S/c1-31(2,3)25(37-30(43)32(4,5)6)29(42)38-16-18-22(33(18,7)8)23(38)27(41)35-20(15-17-13-14-34-26(17)40)24(39)28-36-19-11-9-10-12-21(19)44-28/h9-12,17-18,20,22-23,25H,13-16H2,1-8H3,(H,34,40)(H,35,41)(H,37,43)/t17-,18-,20-,22-,23-,25+/m0/s1
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WIPO WO2022013684
n/an/an/an/a 584n/an/an/an/a



PFIZER INC.

WIPO


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...

WIPO WO2022013684 (2022)

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


(2019-nCoV)		BDBM535129
PNG
((1R,2S,5S)-N-{(2S)-1-(1,3-Benzothiazol-2-yl)-1-oxo...)
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-/m0/s1
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WIPO WO2022013684
n/an/an/an/a 697n/an/an/an/a



PFIZER INC.

WIPO


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...

WIPO WO2022013684 (2022)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%