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Compile Data Set for Download or QSAR

Found 3452 hits of ic50 for UniProtKB: P0DTD1   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Replicase polyprotein 1ab


(2019-nCoV)
BDBM510018
PNG
((3S)-3-({N-[(4-methoxy-1H-indol-2-yl)carbonyl]-L-l...)
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)COC(=O)[C@@H]1CCCN1C
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WIPO WO2021205290
n/an/a 0.0300n/an/an/an/an/an/a



Pfizer Inc.

WIPO


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


WIPO WO2021205290 (2021)

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


(2019-nCoV)
BDBM512404
PNG
(acs.jmedchem.1c00409_ST.1)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(=O)CO
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PubMed
n/an/a 0.270n/an/an/an/an/an/a



Michigan State University



Assay Description
This is a review article. Please point to the original journal.


J Med Chem 64: 16922-16955 (2021)

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


(2019-nCoV)
BDBM510022
PNG
((3S)-3-({N-[(4-methoxy-1H-indol-2-yl)carbonyl]-L-l...)
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)COC(=O)c1ccncc1
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WIPO WO2021205290
n/an/a 0.600n/an/an/an/an/an/a



Pfizer Inc.

WIPO


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


WIPO WO2021205290 (2021)

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


(2019-nCoV)
BDBM510043
PNG
((3S)-3-({N-[(4-methoxy-1 H-indol-2-yl)carbonyl]-L-...)
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)COC(=O)Cc1c(C)ncnc1C
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WIPO WO2021205290
n/an/a 0.930n/an/an/an/an/an/a



Pfizer Inc.

WIPO


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


WIPO WO2021205290 (2021)

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


(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
Show InChI InChI=1S/C23H35N5O5/c1-22(2,3)17(27-21(32)33-6)20(31)28-11-14-15(23(14,4)5)16(28)19(30)26-13(10-24)9-12-7-8-25-18(12)29/h12-17H,7-9,11H2,1-6H3,(H,25,29)(H,26,30)(H,27,32)/t12-,13-,14-,15-,16-,17+/m0/s1
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WIPO WO2021250648
n/an/a 1n/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 WO2021250648 (2021)

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


(2019-nCoV)
BDBM476968
PNG
(SARS-CoV-2 3CLP and CoV inhibitor 15h)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)c1c(cccc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C34H36F6N4O7/c1-17(2)13-24(44-31(48)25-15-19-22(42-25)10-5-11-27(19)50-3)30(47)43-23(14-18-7-6-12-41-29(18)46)26(45)16-51-32(49)28-20(33(35,36)37)8-4-9-21(28)34(38,39)40/h4-5,8-11,15,17-18,23-24,42H,6-7,12-14,16H2,1-3H3,(H,41,46)(H,43,47)(H,44,48)/t18-,23-,24-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



University of Alberta



Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s...


J Med Chem (2021)

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


(2019-nCoV)
BDBM510024
PNG
((3S)-3-({N-[(4-methoxy-1 H-indol-2-yl)carbonyl]-L-...)
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)COC(=O)[C@H]1CCCCN1C
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WIPO WO2021205290
n/an/a 1.42n/an/an/an/an/an/a



Pfizer Inc.

WIPO


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


WIPO WO2021205290 (2021)

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


(2019-nCoV)
BDBM525175
PNG
(4-Methoxy-N-[(1S)-1-[[(3-amino-3-oxo-propyl)-(2-ch...)
Show SMILES COc1cccc2[nH]c(OC(=O)N[C@@H](CC(C)C)C(=O)NN(CCC(N)=O)C(=O)CCl)cc12
Show InChI InChI=1S/C21H28ClN5O6/c1-12(2)9-15(20(30)26-27(19(29)11-22)8-7-17(23)28)25-21(31)33-18-10-13-14(24-18)5-4-6-16(13)32-3/h4-6,10,12,15,24H,7-9,11H2,1-3H3,(H2,23,28)(H,25,31)(H,26,30)/t15-/m0/s1
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WIPO WO2022043374
n/an/a 2n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the SARS-CoV-2 3CLpro assay, 2 μL of 0.02 μM recombinant SARS-CoV-2 3CL protease were mixed with serial dilutions of each c...


WIPO WO2022043374 (2022)

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


(2019-nCoV)
BDBM525181
PNG
(3-[(2-Chloroacetyl)-[[(2S)-2-[[(E)-3-(4-chloro-2-f...)
Show SMILES NC(=O)CCN(NC(=O)[C@H](CC1CCCCC1)NC(=O)\C=C\c1ccc(Cl)cc1F)C(=O)CCl
Show InChI InChI=1S/C23H29Cl2FN4O4/c24-14-22(33)30(11-10-20(27)31)29-23(34)19(12-15-4-2-1-3-5-15)28-21(32)9-7-16-6-8-17(25)13-18(16)26/h6-9,13,15,19H,1-5,10-12,14H2,(H2,27,31)(H,28,32)(H,29,34)/b9-7+/t19-/m0/s1
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WIPO WO2022043374
n/an/a 2n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the SARS-CoV-2 3CLpro assay, 2 μL of 0.02 μM recombinant SARS-CoV-2 3CL protease were mixed with serial dilutions of each c...


WIPO WO2022043374 (2022)

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


(2019-nCoV)
BDBM525183
PNG
(N-[(1S)-2-[2-(3-Amino-3-oxo-propyl)-2-(2-chloroace...)
Show SMILES NC(=O)CCN(NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1)C(=O)CCl
Show InChI InChI=1S/C23H30ClN5O4/c24-14-21(31)29(11-10-20(25)30)28-23(33)18(12-15-6-2-1-3-7-15)27-22(32)19-13-16-8-4-5-9-17(16)26-19/h4-5,8-9,13,15,18,26H,1-3,6-7,10-12,14H2,(H2,25,30)(H,27,32)(H,28,33)/t18-/m0/s1
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WIPO WO2022043374
n/an/a 2n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the SARS-CoV-2 3CLpro assay, 2 μL of 0.02 μM recombinant SARS-CoV-2 3CL protease were mixed with serial dilutions of each c...


WIPO WO2022043374 (2022)

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


(2019-nCoV)
BDBM525189
PNG
(N-[(1S)-2-[2-(3-Amino-3-oxo-propyl)-2-(2-chloroace...)
Show SMILES CN([C@@H](CC1CCCCC1)C(=O)NN(CCC(N)=O)C(=O)CCl)C(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C24H32ClN5O4/c1-29(24(34)19-14-17-9-5-6-10-18(17)27-19)20(13-16-7-3-2-4-8-16)23(33)28-30(22(32)15-25)12-11-21(26)31/h5-6,9-10,14,16,20,27H,2-4,7-8,11-13,15H2,1H3,(H2,26,31)(H,28,33)/t20-/m0/s1
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WIPO WO2022043374
n/an/a 2n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the SARS-CoV-2 3CLpro assay, 2 μL of 0.02 μM recombinant SARS-CoV-2 3CL protease were mixed with serial dilutions of each c...


WIPO WO2022043374 (2022)

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


(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
Show InChI InChI=1S/C23H28FN5O4/c1-12(2)8-17(22(31)27-14(11-25)9-13-6-7-26-21(13)30)29-23(32)18-10-15-19(33-3)5-4-16(24)20(15)28-18/h4-5,10,12-14,17,28H,6-9H2,1-3H3,(H,26,30)(H,27,31)(H,29,32)/t13-,14-,17-/m0/s1
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WIPO WO2021250648
n/an/a 2n/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 WO2021250648 (2021)

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


(2019-nCoV)
BDBM525165
PNG
(Benzyl N-[(1S)-2-[2-(3-amino-3-oxo-propyl)-2-(2-ch...)
Show SMILES NC(=O)CCN(NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C22H30ClFN4O5/c23-19(24)21(31)28(12-11-18(25)29)27-20(30)17(13-15-7-3-1-4-8-15)26-22(32)33-14-16-9-5-2-6-10-16/h2,5-6,9-10,15,17,19H,1,3-4,7-8,11-14H2,(H2,25,29)(H,26,32)(H,27,30)/t17-,19-/m0/s1
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WIPO WO2022043374
n/an/a 2n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the SARS-CoV-2 3CLpro assay, 2 μL of 0.02 μM recombinant SARS-CoV-2 3CL protease were mixed with serial dilutions of each c...


WIPO WO2022043374 (2022)

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


(2019-nCoV)
BDBM510019
PNG
((3S)-3-({N-[(4-methoxy-1 H-indol-2-yl)carbonyl]-L-...)
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)COC(=O)[C@H]1CCCN1C
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WIPO WO2021205290
n/an/a 2.47n/an/an/an/an/an/a



Pfizer Inc.

WIPO


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


WIPO WO2021205290 (2021)

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


(2019-nCoV)
BDBM525204
PNG
(N-[(1S)-1-[[(2-Chloroacetyl)-[(2-oxo-pyrrolidin-3-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)CCl
Show InChI InChI=1S/C22H28ClN5O4/c1-13(2)9-17(26-21(31)18-10-14-5-3-4-6-16(14)25-18)22(32)27-28(19(29)11-23)12-15-7-8-24-20(15)30/h3-6,10,13,15,17,25H,7-9,11-12H2,1-2H3,(H,24,30)(H,26,31)(H,27,32)/t15-,17-/m0/s1
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WIPO WO2022043374
n/an/a 2.70n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the SARS-CoV-2 3CLpro assay, 2 μL of 0.02 μM recombinant SARS-CoV-2 3CL protease were mixed with serial dilutions of each c...


WIPO WO2022043374 (2022)

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


(2019-nCoV)
BDBM509969
PNG
((3S)-3-({N-[(4-methoxy-1 H-indol-2-yl)carbonyl]-L-...)
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)COC(=O)CN(C)C
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WIPO WO2021205290
n/an/a 2.98n/an/an/an/an/an/a



Pfizer Inc.

WIPO


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


WIPO WO2021205290 (2021)

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


(2019-nCoV)
BDBM525211
PNG
(WO2022043374, Example 56-B)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC1CCCCC1)C(=O)NN(CCC(N)=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C24H31ClFN5O5/c1-36-19-9-5-8-16-15(19)13-18(28-16)22(33)29-17(12-14-6-3-2-4-7-14)23(34)30-31(11-10-20(27)32)24(35)21(25)26/h5,8-9,13-14,17,21,28H,2-4,6-7,10-12H2,1H3,(H2,27,32)(H,29,33)(H,30,34)/t17-,21-/m0/s1
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WIPO WO2022043374
n/an/a 3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the SARS-CoV-2 3CLpro assay, 2 μL of 0.02 μM recombinant SARS-CoV-2 3CL protease were mixed with serial dilutions of each c...


WIPO WO2022043374 (2022)

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


(2019-nCoV)
BDBM496902
PNG
(PF-07321332 | WO2021250648, Example 13 | science.a...)
Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C2(C)C
Show InChI InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1
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WIPO WO2021250648
n/an/a 3n/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 WO2021250648 (2021)

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


(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
Show InChI InChI=1S/C23H35N5O5/c1-22(2,3)17(27-21(32)33-6)20(31)28-11-14-15(23(14,4)5)16(28)19(30)26-13(10-24)9-12-7-8-25-18(12)29/h12-17H,7-9,11H2,1-6H3,(H,25,29)(H,26,30)(H,27,32)/t12-,13-,14-,15-,16-,17+/m0/s1
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WIPO WO2021250648
n/an/a 3n/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 WO2021250648 (2021)

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


(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
Show InChI InChI=1S/C23H32F3N5O5/c1-21(2,10-32)16(30-20(36)23(24,25)26)19(35)31-9-13-14(22(13,3)4)15(31)18(34)29-12(8-27)7-11-5-6-28-17(11)33/h11-16,32H,5-7,9-10H2,1-4H3,(H,28,33)(H,29,34)(H,30,36)/t11-,12-,13-,14-,15-,16+/m0/s1
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WIPO WO2021250648
n/an/a 3n/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 WO2021250648 (2021)

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


(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
Show InChI InChI=1S/C23H32F3N5O5/c1-21(2,3)16(30-20(36)23(24,25)26)19(35)31-9-12-14(22(12,4)5)15(31)18(34)28-11(8-27)6-10-7-13(32)29-17(10)33/h10-16,32H,6-7,9H2,1-5H3,(H,28,34)(H,29,33)(H,30,36)/t10-,11+,12+,13?,14+,15+,16-/m1/s1
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WIPO WO2021250648
n/an/a 3n/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 WO2021250648 (2021)

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


(2019-nCoV)
BDBM525199
PNG
(N-[(1S)-2-[2-(3-amino-3-oxo-propyl)-2-(2-chloroace...)
Show SMILES Cc1cc(no1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NN(CCC(N)=O)C(=O)CCl
Show InChI InChI=1S/C19H28ClN5O5/c1-12-9-15(24-30-12)18(28)22-14(10-13-5-3-2-4-6-13)19(29)23-25(17(27)11-20)8-7-16(21)26/h9,13-14H,2-8,10-11H2,1H3,(H2,21,26)(H,22,28)(H,23,29)/t14-/m0/s1
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WIPO WO2022043374
n/an/a 4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the SARS-CoV-2 3CLpro assay, 2 μL of 0.02 μM recombinant SARS-CoV-2 3CL protease were mixed with serial dilutions of each c...


WIPO WO2022043374 (2022)

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


(2019-nCoV)
BDBM525208
PNG
(WO2022043374, Example 54-A)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)NN(CCC(N)=O)C(=O)[C@@H](F)Cl
Show InChI InChI=1S/C21H27ClFN5O5/c1-11(2)9-14(20(31)27-28(8-7-17(24)29)21(32)18(22)23)26-19(30)15-10-12-13(25-15)5-4-6-16(12)33-3/h4-6,10-11,14,18,25H,7-9H2,1-3H3,(H2,24,29)(H,26,30)(H,27,31)/t14-,18+/m0/s1
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WIPO WO2022043374
n/an/a 4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the SARS-CoV-2 3CLpro assay, 2 μL of 0.02 μM recombinant SARS-CoV-2 3CL protease were mixed with serial dilutions of each c...


WIPO WO2022043374 (2022)

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


(2019-nCoV)
BDBM510140
PNG
(3-Methyl-N-[(4-methylphenyl)acetyl]-L-valyl-(4R)-N...)
Show SMILES Cc1ccc(CC(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)C3(C)C)C(C)(C)C)cc1
Show InChI InChI=1S/C30H41N5O4/c1-17-7-9-18(10-8-17)13-22(36)34-25(29(2,3)4)28(39)35-16-21-23(30(21,5)6)24(35)27(38)33-20(15-31)14-19-11-12-32-26(19)37/h7-10,19-21,23-25H,11-14,16H2,1-6H3,(H,32,37)(H,33,38)(H,34,36)/t19-,20-,21-,23-,24-,25+/m0/s1
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WIPO WO2021250648
n/an/a 4n/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 WO2021250648 (2021)

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


(2019-nCoV)
BDBM476970
PNG
(SARS-CoV-2 3CLP and CoV inhibitor 15j)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)c1cccnc1
Show InChI InChI=1S/C31H37N5O7/c1-18(2)13-24(36-30(40)25-15-21-22(34-25)9-4-10-27(21)42-3)29(39)35-23(14-19-7-6-12-33-28(19)38)26(37)17-43-31(41)20-8-5-11-32-16-20/h4-5,8-11,15-16,18-19,23-24,34H,6-7,12-14,17H2,1-3H3,(H,33,38)(H,35,39)(H,36,40)/t19-,23-,24-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



University of Alberta



Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s...


J Med Chem (2021)

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


(2019-nCoV)
BDBM510125
PNG
(3-Methyl-N-(trifluoroacetyl)-L-valyl-(4R)-N-{(1 S)...)
Show SMILES CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC(C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C(F)(F)F
Show InChI InChI=1S/C21H27F6N5O4/c1-19(2,3)14(31-18(36)21(25,26)27)17(35)32-9-11(20(22,23)24)7-13(32)16(34)30-12(8-28)6-10-4-5-29-15(10)33/h10-14H,4-7,9H2,1-3H3,(H,29,33)(H,30,34)(H,31,36)/t10-,11?,12-,13-,14?/m0/s1
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WIPO WO2021250648
n/an/a 4n/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 WO2021250648 (2021)

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


(2019-nCoV)
BDBM510133
PNG
((1R,2S,5S)-N-{(1S)-1-Cyano-2-[(3R)-2,5-dioxopyrrol...)
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]1CC(=O)NC1=O)C#N)C2(C)C
Show InChI InChI=1S/C23H30F3N5O6/c1-21(2,9-32)16(30-20(37)23(24,25)26)19(36)31-8-12-14(22(12,3)4)15(31)18(35)28-11(7-27)5-10-6-13(33)29-17(10)34/h10-12,14-16,32H,5-6,8-9H2,1-4H3,(H,28,35)(H,30,37)(H,29,33,34)/t10-,11+,12+,14+,15+,16-/m1/s1
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WIPO WO2021250648
n/an/a 4n/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 WO2021250648 (2021)

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


(2019-nCoV)
BDBM510036
PNG
((3S)-3-({N-[(4-methoxy-1H-indol-2-yl)carbonyl]-L-l...)
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)COC(=O)c1c(C)ccnc1C
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WIPO WO2021205290
n/an/a 4.29n/an/an/an/an/an/a



Pfizer Inc.

WIPO


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


WIPO WO2021205290 (2021)

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


(2019-nCoV)
BDBM510023
PNG
((3S)-3-({N-[(4-methoxy-1H-indol-2-yl)carbonyl]-L-l...)
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)COC(=O)c1ccccn1
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WIPO WO2021205290
n/an/a 4.43n/an/an/an/an/an/a



Pfizer Inc.

WIPO


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


WIPO WO2021205290 (2021)

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


(2019-nCoV)
BDBM525182
PNG
(3-[(2-Chloroacetyl)-[[(2S)-2-[[(E)-3-(4-chloro-2-f...)
Show SMILES CC(C)C[C@H](NC(=O)\C=C\c1ccc(Cl)cc1F)C(=O)NN(CCC(N)=O)C(=O)CCl
Show InChI InChI=1S/C20H25Cl2FN4O4/c1-12(2)9-16(20(31)26-27(19(30)11-21)8-7-17(24)28)25-18(29)6-4-13-3-5-14(22)10-15(13)23/h3-6,10,12,16H,7-9,11H2,1-2H3,(H2,24,28)(H,25,29)(H,26,31)/b6-4+/t16-/m0/s1
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WIPO WO2022043374
n/an/a 5n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the SARS-CoV-2 3CLpro assay, 2 μL of 0.02 μM recombinant SARS-CoV-2 3CL protease were mixed with serial dilutions of each c...


WIPO WO2022043374 (2022)

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


(2019-nCoV)
BDBM525191
PNG
(N-[(1S)-1-[[(3-Amino-3-oxo-propyl)-(2-chloro-2-flu...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)[C@@H](F)Cl
Show InChI InChI=1S/C20H25ClFN5O4/c1-11(2)9-14(19(30)26-27(8-7-16(23)28)20(31)17(21)22)25-18(29)15-10-12-5-3-4-6-13(12)24-15/h3-6,10-11,14,17,24H,7-9H2,1-2H3,(H2,23,28)(H,25,29)(H,26,30)/t14-,17+/m0/s1
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WIPO WO2022043374
n/an/a 5n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the SARS-CoV-2 3CLpro assay, 2 μL of 0.02 μM recombinant SARS-CoV-2 3CL protease were mixed with serial dilutions of each c...


WIPO WO2022043374 (2022)

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


(2019-nCoV)
BDBM525193
PNG
(N-[(1S)-1-[[(3-Amino-3-oxo-propyl)-(2-chloroacetyl...)
Show SMILES CC(C)C[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)CCl
Show InChI InChI=1S/C19H25ClN6O4/c1-11(2)9-14(18(29)25-26(16(28)10-20)8-7-15(21)27)24-19(30)17-22-12-5-3-4-6-13(12)23-17/h3-6,11,14H,7-10H2,1-2H3,(H2,21,27)(H,22,23)(H,24,30)(H,25,29)/t14-/m0/s1
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WIPO WO2022043374
n/an/a 5n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the SARS-CoV-2 3CLpro assay, 2 μL of 0.02 μM recombinant SARS-CoV-2 3CL protease were mixed with serial dilutions of each c...


WIPO WO2022043374 (2022)

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


(2019-nCoV)
BDBM525217
PNG
(WO2022043374, Example 59-B)
Show SMILES NC(=O)CCN(NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C23H29ClFN5O4/c24-20(25)23(34)30(11-10-19(26)31)29-22(33)17(12-14-6-2-1-3-7-14)28-21(32)18-13-15-8-4-5-9-16(15)27-18/h4-5,8-9,13-14,17,20,27H,1-3,6-7,10-12H2,(H2,26,31)(H,28,32)(H,29,33)/t17-,20-/m0/s1
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WIPO WO2022043374
n/an/a 5n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the SARS-CoV-2 3CLpro assay, 2 μL of 0.02 μM recombinant SARS-CoV-2 3CL protease were mixed with serial dilutions of each c...


WIPO WO2022043374 (2022)

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


(2019-nCoV)
BDBM420298
PNG
(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(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
Show InChI InChI=1S/C23H36N6O4/c1-22(2,3)17(28-21(33)25-6)20(32)29-11-14-15(23(14,4)5)16(29)19(31)27-13(10-24)9-12-7-8-26-18(12)30/h12-17H,7-9,11H2,1-6H3,(H,26,30)(H,27,31)(H2,25,28,33)/t12-,13-,14-,15-,16-,17+/m0/s1
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WIPO WO2021250648
n/an/a 5n/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 WO2021250648 (2021)

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


(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
Show InChI InChI=1S/C24H30FN5O4/c1-24(2,3)11-18(23(33)28-14(12-26)9-13-7-8-27-21(13)31)30-22(32)17-10-15-19(34-4)6-5-16(25)20(15)29-17/h5-6,10,13-14,18,29H,7-9,11H2,1-4H3,(H,27,31)(H,28,33)(H,30,32)/t13-,14-,18-/m0/s1
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WIPO WO2021250648
n/an/a 5n/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 WO2021250648 (2021)

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


(2019-nCoV)
BDBM510027
PNG
((3S)-3-({N-[(4-methoxy-1H-indol-2-yl)carbonyl]-L-l...)
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)COC(=O)c1ccnn1C
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WIPO WO2021205290
n/an/a 5.25n/an/an/an/an/an/a



Pfizer Inc.

WIPO


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


WIPO WO2021205290 (2021)

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


(2019-nCoV)
BDBM50208943
PNG
(5-chloropyridin-3-yl benzofuran-2-carboxylate | CH...)
Show SMILES Clc1cncc(OC(=O)c2cc3ccccc3o2)c1
Show InChI InChI=1S/C14H8ClNO3/c15-10-6-11(8-16-7-10)18-14(17)13-5-9-3-1-2-4-12(9)19-13/h1-8H
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n/an/a 5.41n/an/an/an/an/an/a



Michigan State University



Assay Description
This is a review article. Please point to the original journal.


J Med Chem 64: 16922-16955 (2021)

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


(2019-nCoV)
BDBM510047
PNG
((3S)-3-({N-[(4-methoxy-1H-indol-2-yl)carbonyl]-L-l...)
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)COC(=O)c1c(C)nc(nc1C)C1CCOCC1
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WIPO WO2021205290
n/an/a 5.5n/an/an/an/an/an/a



Pfizer Inc.

WIPO


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


WIPO WO2021205290 (2021)

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


(2019-nCoV)
BDBM510042
PNG
((3S)-3-({N-[(4-methoxy-1 H-indol-2-yl)carbonyl]-L-...)
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)COC(=O)c1c(C)nc(C)nc1C
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WIPO WO2021205290
n/an/a 5.89n/an/an/an/an/an/a



Pfizer Inc.

WIPO


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


WIPO WO2021205290 (2021)

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


(2019-nCoV)
BDBM525175
PNG
(4-Methoxy-N-[(1S)-1-[[(3-amino-3-oxo-propyl)-(2-ch...)
Show SMILES COc1cccc2[nH]c(OC(=O)N[C@@H](CC(C)C)C(=O)NN(CCC(N)=O)C(=O)CCl)cc12
Show InChI InChI=1S/C21H28ClN5O6/c1-12(2)9-15(20(30)26-27(19(29)11-22)8-7-17(23)28)25-21(31)33-18-10-13-14(24-18)5-4-6-16(13)32-3/h4-6,10,12,15,24H,7-9,11H2,1-3H3,(H2,23,28)(H,25,31)(H,26,30)/t15-/m0/s1
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WIPO WO2022043374
n/an/a 6n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the SARS-CoV-2 3CLpro assay, 2 μL of 0.02 μM recombinant SARS-CoV-2 3CL protease were mixed with serial dilutions of each c...


WIPO WO2022043374 (2022)

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


(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
Show InChI InChI=1S/C24H32F3N5O4/c1-23(2)15-11-32(21(35)16(8-12-4-3-5-12)31-22(36)24(25,26)27)18(17(15)23)20(34)30-14(10-28)9-13-6-7-29-19(13)33/h12-18H,3-9,11H2,1-2H3,(H,29,33)(H,30,34)(H,31,36)/t13-,14-,15-,16-,17-,18-/m0/s1
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WIPO WO2021250648
n/an/a 6n/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 WO2021250648 (2021)

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


(2019-nCoV)
BDBM525160
PNG
(WO2022043374, Example 10)
Show SMILES NC(=O)CCN(NC(=O)[C@H](CC1CCCC1)NC(=O)OCc1ccccc1)C(=O)CCl
Show InChI InChI=1S/C21H29ClN4O5/c22-13-19(28)26(11-10-18(23)27)25-20(29)17(12-15-6-4-5-7-15)24-21(30)31-14-16-8-2-1-3-9-16/h1-3,8-9,15,17H,4-7,10-14H2,(H2,23,27)(H,24,30)(H,25,29)/t17-/m0/s1
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WIPO WO2022043374
n/an/a 6n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the SARS-CoV-2 3CLpro assay, 2 μL of 0.02 μM recombinant SARS-CoV-2 3CL protease were mixed with serial dilutions of each c...


WIPO WO2022043374 (2022)

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


(2019-nCoV)
BDBM510021
PNG
((3S)-3-({N-[(4-methoxy-1 H-indol-2-yl)carbonyl]-L-...)
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)COC(=O)C1CCN(C)CC1
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WIPO WO2021205290
n/an/a 6.13n/an/an/an/an/an/a



Pfizer Inc.

WIPO


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


WIPO WO2021205290 (2021)

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


(2019-nCoV)
BDBM476967
PNG
(SARS-CoV-2 3CLP and CoV inhibitor 15g)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C32H36Cl2N4O7/c1-17(2)13-24(38-31(42)25-15-19-22(36-25)10-5-11-27(19)44-3)30(41)37-23(14-18-7-6-12-35-29(18)40)26(39)16-45-32(43)28-20(33)8-4-9-21(28)34/h4-5,8-11,15,17-18,23-24,36H,6-7,12-14,16H2,1-3H3,(H,35,40)(H,37,41)(H,38,42)/t18-,23-,24-/m0/s1
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n/an/a 6.40n/an/an/an/an/an/a



University of Alberta



Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s...


J Med Chem (2021)

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


(2019-nCoV)
BDBM525190
PNG
(N-[(1S)-1-[[(3-Amino-3-oxo-propyl)-(2-chloroacetyl...)
Show SMILES CC(C)C[C@H](N(C)C(=O)c1cc2ccccc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)CCl
Show InChI InChI=1S/C21H28ClN5O4/c1-13(2)10-17(20(30)25-27(19(29)12-22)9-8-18(23)28)26(3)21(31)16-11-14-6-4-5-7-15(14)24-16/h4-7,11,13,17,24H,8-10,12H2,1-3H3,(H2,23,28)(H,25,30)/t17-/m0/s1
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WIPO WO2022043374
n/an/a 7n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the SARS-CoV-2 3CLpro assay, 2 μL of 0.02 μM recombinant SARS-CoV-2 3CL protease were mixed with serial dilutions of each c...


WIPO WO2022043374 (2022)

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


(2019-nCoV)
BDBM525215
PNG
(WO2022043374, Example 58-B)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C20H24Cl2FN5O4/c1-10(2)7-14(19(31)27-28(6-5-16(24)29)20(32)17(22)23)26-18(30)15-9-11-8-12(21)3-4-13(11)25-15/h3-4,8-10,14,17,25H,5-7H2,1-2H3,(H2,24,29)(H,26,30)(H,27,31)/t14-,17-/m0/s1
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WIPO WO2022043374
n/an/a 7n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the SARS-CoV-2 3CLpro assay, 2 μL of 0.02 μM recombinant SARS-CoV-2 3CL protease were mixed with serial dilutions of each c...


WIPO WO2022043374 (2022)

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


(2019-nCoV)
BDBM525223
PNG
(N-[(1S)-1-[[(3-amino-3-oxo-propyl)-[(2S)-2-chloro-...)
Show SMILES CC(C)C[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C19H24ClFN6O4/c1-10(2)9-13(17(29)26-27(8-7-14(22)28)19(31)15(20)21)25-18(30)16-23-11-5-3-4-6-12(11)24-16/h3-6,10,13,15H,7-9H2,1-2H3,(H2,22,28)(H,23,24)(H,25,30)(H,26,29)/t13-,15-/m0/s1
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WIPO WO2022043374
n/an/a 7n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the SARS-CoV-2 3CLpro assay, 2 μL of 0.02 μM recombinant SARS-CoV-2 3CL protease were mixed with serial dilutions of each c...


WIPO WO2022043374 (2022)

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


(2019-nCoV)
BDBM509973
PNG
(Advanced SARS-CoV-2 Inhibitor 6j | acs.jmedchem.1c...)
Show SMILES CC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C21H33F2N3O5/c1-13(2)9-17(19(29)25-16(11-27)10-15-5-8-24-18(15)28)26-20(30)31-12-14-3-6-21(22,23)7-4-14/h11,13-17H,3-10,12H2,1-2H3,(H,24,28)(H,25,29)(H,26,30)/t15-,16-,17-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM525176
PNG
(N-[(1S)-1-[[(3-amino-3-oxo-propyl)-(2-chloroacetyl...)
Show SMILES CC(C)C[C@H](NC(=O)Oc1cc2ccccc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)CCl
Show InChI InChI=1S/C20H26ClN5O5/c1-12(2)9-15(19(29)25-26(18(28)11-21)8-7-16(22)27)24-20(30)31-17-10-13-5-3-4-6-14(13)23-17/h3-6,10,12,15,23H,7-9,11H2,1-2H3,(H2,22,27)(H,24,30)(H,25,29)/t15-/m0/s1
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WIPO WO2022043374
n/an/a 7n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the SARS-CoV-2 3CLpro assay, 2 μL of 0.02 μM recombinant SARS-CoV-2 3CL protease were mixed with serial dilutions of each c...


WIPO WO2022043374 (2022)

More data for this
Ligand-Target Pair
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