BindingDB logo
myBDB logout

Patent code WO2022043374

Compile Data Set for Download or QSAR
Found 136 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)		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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
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)		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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
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)		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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
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)		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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
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)		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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
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)		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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
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)		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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
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)		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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
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)		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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
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)		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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
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)		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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
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)		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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
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)		BDBM525159
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)CCl
Show InChI InChI=1S/C22H31ClN4O5/c23-14-20(29)27(12-11-19(24)28)26-21(30)18(13-16-7-3-1-4-8-16)25-22(31)32-15-17-9-5-2-6-10-17/h2,5-6,9-10,16,18H,1,3-4,7-8,11-15H2,(H2,24,28)(H,25,31)(H,26,30)/t18-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 8n/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)		BDBM525210
PNG
(WO2022043374, Example 56-A)
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 8n/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)		BDBM525218
PNG
(WO2022043374, Example 60-A)
Show SMILES CC(C)C[C@H](NC(=O)c1nc2cc(Cl)ccc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)[C@@H](F)Cl
Show InChI InChI=1S/C19H23Cl2FN6O4/c1-9(2)7-13(17(30)27-28(6-5-14(23)29)19(32)15(21)22)26-18(31)16-24-11-4-3-10(20)8-12(11)25-16/h3-4,8-9,13,15H,5-7H2,1-2H3,(H2,23,29)(H,24,25)(H,26,31)(H,27,30)/t13-,15+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 8n/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)		BDBM525213
PNG
(WO2022043374, Example 57-B)
Show SMILES CC(C)C[C@H](N(C)C(=O)c1cc2cc(F)ccc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C21H26ClF2N5O4/c1-11(2)8-16(19(31)27-29(7-6-17(25)30)21(33)18(22)24)28(3)20(32)15-10-12-9-13(23)4-5-14(12)26-15/h4-5,9-11,16,18,26H,6-8H2,1-3H3,(H2,25,30)(H,27,31)/t16-,18-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 10n/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


(HCoV-OC43)		BDBM525229
PNG
(N-[(1S)-1-(1-bicyclo[1.1.1]pentanylmethyl)-2-[2-[(...)
Show SMILES Cc1cc(no1)C(=O)N[C@@H](CC12CC(C1)C2)C(=O)NN(C[C@H]1CCNC1=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C20H25ClFN5O5/c1-10-4-13(26-32-10)17(29)24-14(8-20-5-11(6-20)7-20)18(30)25-27(19(31)15(21)22)9-12-2-3-23-16(12)28/h4,11-12,14-15H,2-3,5-9H2,1H3,(H,23,28)(H,24,29)(H,25,30)/t11?,12-,14+,15+,20?/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 11n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
 For the HCoV-OC433CLpro assay, 2 μL of 0.02 μM recombinant HCoV-OC433CL protease were mixed with serial dilutions of each comp...

WIPO WO2022043374 (2022)

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


(2019-nCoV)		BDBM525242
PNG
(WO2022043374, Example 88)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccncc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)C(F)Cl
Show InChI InChI=1S/C19H24ClFN6O4/c1-10(2)7-12(18(30)26-27(6-4-15(22)28)19(31)16(20)21)25-17(29)13-8-11-3-5-23-9-14(11)24-13/h3,5,8-10,12,16,24H,4,6-7H2,1-2H3,(H2,22,28)(H,25,29)(H,26,30)/t12-,16?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 13n/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)		BDBM525225
PNG
(N-[(1S)-1-[[(3-amino-3-oxo-propyl)-(2-chloro-2-flu...)
Show SMILES CC(C)(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/C20H26ClFN6O4/c1-20(2,3)10-13(17(30)27-28(9-8-14(23)29)19(32)15(21)22)26-18(31)16-24-11-6-4-5-7-12(11)25-16/h4-7,13,15H,8-10H2,1-3H3,(H2,23,29)(H,24,25)(H,26,31)(H,27,30)/t13-,15-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 13n/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


(HCoV-229E)		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
PDB
MMDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 13n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the HCoV-229E 3CLpro assay, 2 μL of 0.02 μM recombinant HCoV-229E 3CL protease were mixed with serial dilutions of each com...

WIPO WO2022043374 (2022)

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


(HCoV-OC43)		BDBM525230
PNG
(WO2022043374, Example 72)
Show SMILES Cc1cc(no1)C(=O)N[C@@H](CC1CCC1)C(=O)NN(C[C@H]1CCNC1=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C19H25ClFN5O5/c1-10-7-14(25-31-10)17(28)23-13(8-11-3-2-4-11)18(29)24-26(19(30)15(20)21)9-12-5-6-22-16(12)27/h7,11-13,15H,2-6,8-9H2,1H3,(H,22,27)(H,23,28)(H,24,29)/t12-,13+,15+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 13n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the HCoV-OC433CLpro assay, 2 μL of 0.02 μM recombinant HCoV-OC433CL protease were mixed with serial dilutions of each comp...

WIPO WO2022043374 (2022)

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


(2019-nCoV)		BDBM525205
PNG
(N-[(1S)-1-[[(3-amino-3-oxo-propyl)-(2-chloroacetyl...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2cnccc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)CCl
Show InChI InChI=1S/C19H25ClN6O4/c1-11(2)7-14(19(30)25-26(17(28)9-20)6-4-16(21)27)24-18(29)15-8-12-10-22-5-3-13(12)23-15/h3,5,8,10-11,14,23H,4,6-7,9H2,1-2H3,(H2,21,27)(H,24,29)(H,25,30)/t14-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 14n/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)		BDBM525198
PNG
(N-[(1S)-1-[[(3-Amino-3-oxo-propyl)-(2-chloroacetyl...)
Show SMILES COc1cc2cc(nc2c[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)NN(CCC(N)=O)C(=O)CCl
Show InChI InChI=1S/C20H27ClN6O5/c1-11(2)6-13(20(31)26-27(18(29)9-21)5-4-16(22)28)25-19(30)14-7-12-8-17(32-3)23-10-15(12)24-14/h7-8,10-11,13,23H,4-6,9H2,1-3H3,(H2,22,28)(H,25,30)(H,26,31)/t13-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 14n/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)		BDBM525206
PNG
(N-[(1S)-1-[[(3-amino-3-oxo-propyl)-[(2S)-2-chloro-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2c(Cl)cccc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)[C@@H](F)Cl
Show InChI InChI=1S/C20H24Cl2FN5O4/c1-10(2)8-14(19(31)27-28(7-6-16(24)29)20(32)17(22)23)26-18(30)15-9-11-12(21)4-3-5-13(11)25-15/h3-5,9-10,14,17,25H,6-8H2,1-2H3,(H2,24,29)(H,26,30)(H,27,31)/t14-,17+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 14n/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)		BDBM525200
PNG
(4-Methoxy-N-[(1S)-1-[[(3-amino-3-oxo-propyl)-(2-ch...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)NN(CCC(N)=O)C(=O)C(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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 15n/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


(HCoV-OC43)		BDBM525228
PNG
(N-[(1S)-2-[2-[(2R)-2-chloro-2-fluoro-acetyl]-2-[[(...)
Show SMILES Cc1cc(no1)C(=O)N[C@@H](CC1(C)CC1)C(=O)NN(C[C@H]1CCNC1=O)C(=O)C(F)Cl
Show InChI InChI=1S/C19H25ClFN5O5/c1-10-7-12(25-31-10)16(28)23-13(8-19(2)4-5-19)17(29)24-26(18(30)14(20)21)9-11-3-6-22-15(11)27/h7,11,13-14H,3-6,8-9H2,1-2H3,(H,22,27)(H,23,28)(H,24,29)/t11-,13+,14?/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 15n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the HCoV-OC433CLpro assay, 2 μL of 0.02 μM recombinant HCoV-OC433CL protease were mixed with serial dilutions of each comp...

WIPO WO2022043374 (2022)

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


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM525203
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+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 15n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


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

WIPO WO2022043374 (2022)

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


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 16n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


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

WIPO WO2022043374 (2022)

More data for this
Ligand-Target Pair
Orf1a protein


(MERS-CoV)		BDBM525229
PNG
(N-[(1S)-1-(1-bicyclo[1.1.1]pentanylmethyl)-2-[2-[(...)
Show SMILES Cc1cc(no1)C(=O)N[C@@H](CC12CC(C1)C2)C(=O)NN(C[C@H]1CCNC1=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C20H25ClFN5O5/c1-10-4-13(26-32-10)17(29)24-14(8-20-5-11(6-20)7-20)18(30)25-27(19(31)15(21)22)9-12-2-3-23-16(12)28/h4,11-12,14-15H,2-3,5-9H2,1H3,(H,23,28)(H,24,29)(H,25,30)/t11?,12-,14+,15+,20?/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 16n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


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

WIPO WO2022043374 (2022)

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


(HCoV-229E)		BDBM525203
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+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 17n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the HCoV-229E 3CLpro assay, 2 μL of 0.02 μM recombinant HCoV-229E 3CL protease were mixed with serial dilutions of each com...

WIPO WO2022043374 (2022)

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


(2019-nCoV)		BDBM525209
PNG
(WO2022043374, Example 54-B)
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 17n/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)		BDBM525169
PNG
(Benzyl N-[(1S)-1-[[(2-chloroacetyl)-[(2-oxo-pyrrol...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CC1CCNC1=O)C(=O)CCl
Show InChI InChI=1S/C21H29ClN4O5/c1-14(2)10-17(24-21(30)31-13-15-6-4-3-5-7-15)20(29)25-26(18(27)11-22)12-16-8-9-23-19(16)28/h3-7,14,16-17H,8-13H2,1-2H3,(H,23,28)(H,24,30)(H,25,29)/t16?,17-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 17n/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)		BDBM525154
PNG
(Benzyl N-[(1S)-1-[[(3-amino-3-oxo-propyl)-(2-chlor...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CCC(N)=O)C(=O)CCl
Show InChI InChI=1S/C19H27ClN4O5/c1-13(2)10-15(22-19(28)29-12-14-6-4-3-5-7-14)18(27)23-24(17(26)11-20)9-8-16(21)25/h3-7,13,15H,8-12H2,1-2H3,(H2,21,25)(H,22,28)(H,23,27)/t15-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 17n/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)		BDBM525195
PNG
(N-[(1S)-1-[[(3-Amino-3-oxo-propyl)-(2-chloroacetyl...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2cccnc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)CCl
Show InChI InChI=1S/C19H25ClN6O4/c1-11(2)8-13(19(30)25-26(16(28)10-20)7-5-15(21)27)24-18(29)14-9-12-4-3-6-22-17(12)23-14/h3-4,6,9,11,13H,5,7-8,10H2,1-2H3,(H2,21,27)(H,22,23)(H,24,29)(H,25,30)/t13-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 17n/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


(HCoV-OC43)		BDBM525251
PNG
(N-[(1S)-2-[2-[(2R)-2-chloro-2-fluoro-acetyl]-2-[[(...)
Show SMILES FC(F)c1cc(no1)C(=O)N[C@@H](CC12CC(C1)C2)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C20H23ClF3N5O5/c21-14(22)19(33)29(8-10-1-2-25-16(10)30)27-18(32)12(7-20-4-9(5-20)6-20)26-17(31)11-3-13(15(23)24)34-28-11/h3,9-10,12,14-15H,1-2,4-8H2,(H,25,30)(H,26,31)(H,27,32)/t9?,10-,12-,14-,20?/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 17n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the HCoV-OC433CLpro assay, 2 μL of 0.02 μM recombinant HCoV-OC433CL protease were mixed with serial dilutions of each comp...

WIPO WO2022043374 (2022)

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


(2019-nCoV)		BDBM525221
PNG
(N-[rac-(1S)-2-[2-(3-amino-3-oxo-propyl)-2-(2-chlor...)
Show SMILES NC(=O)CCN(NC(=O)[C@H](CC1CC1)NC(=O)c1cc2ccccc2[nH]1)C(=O)C(F)Cl
Show InChI InChI=1S/C20H23ClFN5O4/c21-17(22)20(31)27(8-7-16(23)28)26-19(30)14(9-11-5-6-11)25-18(29)15-10-12-3-1-2-4-13(12)24-15/h1-4,10-11,14,17,24H,5-9H2,(H2,23,28)(H,25,29)(H,26,30)/t14-,17?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 17n/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)		BDBM525249
PNG
(N-[(1S)-2-[2-[(2R)-2-chloro-2-fluoro-acetyl]-2-[[(...)
Show SMILES CC1(C[C@H](NC(=O)c2cc(on2)C(F)(F)F)C(=O)NN(C[C@@H]2CCNC2=O)C(=O)[C@H](F)Cl)CC1
Show InChI InChI=1S/C19H22ClF4N5O5/c1-18(3-4-18)7-11(26-15(31)10-6-12(34-28-10)19(22,23)24)16(32)27-29(17(33)13(20)21)8-9-2-5-25-14(9)30/h6,9,11,13H,2-5,7-8H2,1H3,(H,25,30)(H,26,31)(H,27,32)/t9-,11-,13-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 17n/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


(HCoV-OC43)		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
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 17n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the HCoV-OC433CLpro assay, 2 μL of 0.02 μM recombinant HCoV-OC433CL protease were mixed with serial dilutions of each comp...

WIPO WO2022043374 (2022)

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


(HCoV-OC43)		BDBM525203
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+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 19n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the HCoV-OC433CLpro assay, 2 μL of 0.02 μM recombinant HCoV-OC433CL protease were mixed with serial dilutions of each comp...

WIPO WO2022043374 (2022)

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


(2019-nCoV)		BDBM525243
PNG
(5-methoxy-N-[rac-(1S)-1-[[(3-amino-3-oxo-propyl)-(...)
Show SMILES COc1cc2cc([nH]c2cn1)C(=O)N[C@@H](CC(C)C)C(=O)NN(CCC(N)=O)C(=O)C(F)Cl
Show InChI InChI=1S/C20H26ClFN6O5/c1-10(2)6-12(19(31)27-28(5-4-15(23)29)20(32)17(21)22)26-18(30)13-7-11-8-16(33-3)24-9-14(11)25-13/h7-10,12,17,25H,4-6H2,1-3H3,(H2,23,29)(H,26,30)(H,27,31)/t12-,17?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 19n/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


(HCoV-OC43)		BDBM525250
PNG
(N-[(1S)-1-(1-bicyclo[1.1.1]pentanylmethyl)-2-[2-[(...)
Show SMILES F[C@H](Cl)C(=O)N(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC12CC(C1)C2)NC(=O)c1cc(on1)C(F)(F)F
Show InChI InChI=1S/C20H22ClF4N5O5/c21-14(22)18(34)30(8-10-1-2-26-15(10)31)28-17(33)12(7-19-4-9(5-19)6-19)27-16(32)11-3-13(35-29-11)20(23,24)25/h3,9-10,12,14H,1-2,4-8H2,(H,26,31)(H,27,32)(H,28,33)/t9?,10-,12-,14-,19?/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 21n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the HCoV-OC433CLpro assay, 2 μL of 0.02 μM recombinant HCoV-OC433CL protease were mixed with serial dilutions of each comp...

WIPO WO2022043374 (2022)

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


(2019-nCoV)		BDBM525227
PNG
(N-[rac-(1S)-2-[2-(3-amino-3-oxo-propyl)-2-(2-chlor...)
Show SMILES NC(=O)CCN(NC(=O)[C@H](CC12CC(C1)C2)NC(=O)c1nc2ccccc2[nH]1)C(=O)C(F)Cl
Show InChI InChI=1S/C21H24ClFN6O4/c22-16(23)20(33)29(6-5-15(24)30)28-18(31)14(10-21-7-11(8-21)9-21)27-19(32)17-25-12-3-1-2-4-13(12)26-17/h1-4,11,14,16H,5-10H2,(H2,24,30)(H,25,26)(H,27,32)(H,28,31)/t11?,14-,16?,21?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 23n/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)		BDBM525216
PNG
(WO2022043374, Example 59-A)
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 23n/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)		BDBM525161
PNG
(Benzyl N-[(1S)-2-[2-(3-amino-3-oxo-propyl)-2-(2-ch...)
Show SMILES NC(=O)CCN(NC(=O)[C@H](CC1CC1)NC(=O)OCc1ccccc1)C(=O)CCl
Show InChI InChI=1S/C19H25ClN4O5/c20-11-17(26)24(9-8-16(21)25)23-18(27)15(10-13-6-7-13)22-19(28)29-12-14-4-2-1-3-5-14/h1-5,13,15H,6-12H2,(H2,21,25)(H,22,28)(H,23,27)/t15-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 23n/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)		BDBM525241
PNG
(WO2022043374, Example 86-B)
Show SMILES CC(C)C[C@H](NC(=O)\C=C\c1ccccc1)C(=O)NN(CCC(N)=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C20H26ClFN4O4/c1-13(2)12-15(24-17(28)9-8-14-6-4-3-5-7-14)19(29)25-26(11-10-16(23)27)20(30)18(21)22/h3-9,13,15,18H,10-12H2,1-2H3,(H2,23,27)(H,24,28)(H,25,29)/b9-8+/t15-,18-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 23n/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


(HCoV-OC43)		BDBM525252
PNG
(N-[(1S)-1-[[[(2R)-2-chloro-2-fluoro-acetyl]-[[(3S)...)
Show SMILES CC(C)CC[C@H](NC(=O)c1cc(C)on1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C19H27ClFN5O5/c1-10(2)4-5-13(23-17(28)14-8-11(3)31-25-14)18(29)24-26(19(30)15(20)21)9-12-6-7-22-16(12)27/h8,10,12-13,15H,4-7,9H2,1-3H3,(H,22,27)(H,23,28)(H,24,29)/t12-,13-,15-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 23n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the HCoV-OC433CLpro assay, 2 μL of 0.02 μM recombinant HCoV-OC433CL protease were mixed with serial dilutions of each comp...

WIPO WO2022043374 (2022)

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


(2019-nCoV)		BDBM525251
PNG
(N-[(1S)-2-[2-[(2R)-2-chloro-2-fluoro-acetyl]-2-[[(...)
Show SMILES FC(F)c1cc(no1)C(=O)N[C@@H](CC12CC(C1)C2)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C20H23ClF3N5O5/c21-14(22)19(33)29(8-10-1-2-25-16(10)30)27-18(32)12(7-20-4-9(5-20)6-20)26-17(31)11-3-13(15(23)24)34-28-11/h3,9-10,12,14-15H,1-2,4-8H2,(H,25,30)(H,26,31)(H,27,32)/t9?,10-,12-,14-,20?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 24n/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


(HCoV-229E)		BDBM525228
PNG
(N-[(1S)-2-[2-[(2R)-2-chloro-2-fluoro-acetyl]-2-[[(...)
Show SMILES Cc1cc(no1)C(=O)N[C@@H](CC1(C)CC1)C(=O)NN(C[C@H]1CCNC1=O)C(=O)C(F)Cl
Show InChI InChI=1S/C19H25ClFN5O5/c1-10-7-12(25-31-10)16(28)23-13(8-19(2)4-5-19)17(29)24-26(18(30)14(20)21)9-11-3-6-22-15(11)27/h7,11,13-14H,3-6,8-9H2,1-2H3,(H,22,27)(H,23,28)(H,24,29)/t11-,13+,14?/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 24n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the HCoV-229E 3CLpro assay, 2 μL of 0.02 μM recombinant HCoV-229E 3CL protease were mixed with serial dilutions of each com...

WIPO WO2022043374 (2022)

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


(HCoV-229E)		BDBM525250
PNG
(N-[(1S)-1-(1-bicyclo[1.1.1]pentanylmethyl)-2-[2-[(...)
Show SMILES F[C@H](Cl)C(=O)N(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC12CC(C1)C2)NC(=O)c1cc(on1)C(F)(F)F
Show InChI InChI=1S/C20H22ClF4N5O5/c21-14(22)18(34)30(8-10-1-2-26-15(10)31)28-17(33)12(7-19-4-9(5-19)6-19)27-16(32)11-3-13(35-29-11)20(23,24)25/h3,9-10,12,14H,1-2,4-8H2,(H,26,31)(H,27,32)(H,28,33)/t9?,10-,12-,14-,19?/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 24n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the HCoV-229E 3CLpro assay, 2 μL of 0.02 μM recombinant HCoV-229E 3CL protease were mixed with serial dilutions of each com...

WIPO WO2022043374 (2022)

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


(2019-nCoV)		BDBM525207
PNG
(N-[(1S)-1-[[(3-amino-3-oxo-propyl)-[(2S)-2-chloro-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2c(Cl)cccc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C20H24Cl2FN5O4/c1-10(2)8-14(19(31)27-28(7-6-16(24)29)20(32)17(22)23)26-18(30)15-9-11-12(21)4-3-5-13(11)25-15/h3-5,9-10,14,17,25H,6-8H2,1-2H3,(H2,24,29)(H,26,30)(H,27,31)/t14-,17-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 25n/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


(HCoV-229E)		BDBM525229
PNG
(N-[(1S)-1-(1-bicyclo[1.1.1]pentanylmethyl)-2-[2-[(...)
Show SMILES Cc1cc(no1)C(=O)N[C@@H](CC12CC(C1)C2)C(=O)NN(C[C@H]1CCNC1=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C20H25ClFN5O5/c1-10-4-13(26-32-10)17(29)24-14(8-20-5-11(6-20)7-20)18(30)25-27(19(31)15(21)22)9-12-2-3-23-16(12)28/h4,11-12,14-15H,2-3,5-9H2,1H3,(H,23,28)(H,24,29)(H,25,30)/t11?,12-,14+,15+,20?/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 25n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the HCoV-229E 3CLpro assay, 2 μL of 0.02 μM recombinant HCoV-229E 3CL protease were mixed with serial dilutions of each com...

WIPO WO2022043374 (2022)

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


(2019-nCoV)		BDBM525238
PNG
(3-[(2-chloro-2-fluoro-acetyl)-[[rac-(2S)-2-(benzyl...)
Show SMILES NC(=O)CCN(NC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C21H30ClFN4O5S/c22-19(23)21(30)27(12-11-18(24)28)25-20(29)17(13-15-7-3-1-4-8-15)26-33(31,32)14-16-9-5-2-6-10-16/h2,5-6,9-10,15,17,19,26H,1,3-4,7-8,11-14H2,(H2,24,28)(H,25,29)/t17-,19-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 28n/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)		BDBM525231
PNG
(5-Methyl-N-[rac-(1S)-2-[2-(3-amino-3-oxo-propyl)-2...)
Show SMILES Cc1cc(no1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NN(CCC(N)=O)C(=O)C(F)Cl
Show InChI InChI=1S/C19H27ClFN5O5/c1-11-9-14(25-31-11)17(28)23-13(10-12-5-3-2-4-6-12)18(29)24-26(8-7-15(22)27)19(30)16(20)21/h9,12-13,16H,2-8,10H2,1H3,(H2,22,27)(H,23,28)(H,24,29)/t13-,16?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 28n/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


(HCoV-229E)		BDBM525251
PNG
(N-[(1S)-2-[2-[(2R)-2-chloro-2-fluoro-acetyl]-2-[[(...)
Show SMILES FC(F)c1cc(no1)C(=O)N[C@@H](CC12CC(C1)C2)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C20H23ClF3N5O5/c21-14(22)19(33)29(8-10-1-2-25-16(10)30)27-18(32)12(7-20-4-9(5-20)6-20)26-17(31)11-3-13(15(23)24)34-28-11/h3,9-10,12,14-15H,1-2,4-8H2,(H,25,30)(H,26,31)(H,27,32)/t9?,10-,12-,14-,20?/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 28n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the HCoV-229E 3CLpro assay, 2 μL of 0.02 μM recombinant HCoV-229E 3CL protease were mixed with serial dilutions of each com...

WIPO WO2022043374 (2022)

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


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM525251
PNG
(N-[(1S)-2-[2-[(2R)-2-chloro-2-fluoro-acetyl]-2-[[(...)
Show SMILES FC(F)c1cc(no1)C(=O)N[C@@H](CC12CC(C1)C2)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C20H23ClF3N5O5/c21-14(22)19(33)29(8-10-1-2-25-16(10)30)27-18(32)12(7-20-4-9(5-20)6-20)26-17(31)11-3-13(15(23)24)34-28-11/h3,9-10,12,14-15H,1-2,4-8H2,(H,25,30)(H,26,31)(H,27,32)/t9?,10-,12-,14-,20?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 31n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


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

WIPO WO2022043374 (2022)

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


(2019-nCoV)		BDBM525214
PNG
(WO2022043374, Example 58-A)
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 32n/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


(HCoV-229E)		BDBM525230
PNG
(WO2022043374, Example 72)
Show SMILES Cc1cc(no1)C(=O)N[C@@H](CC1CCC1)C(=O)NN(C[C@H]1CCNC1=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C19H25ClFN5O5/c1-10-7-14(25-31-10)17(28)23-13(8-11-3-2-4-11)18(29)24-26(19(30)15(20)21)9-12-5-6-22-16(12)27/h7,11-13,15H,2-6,8-9H2,1H3,(H,22,27)(H,23,28)(H,24,29)/t12-,13+,15+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 33n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the HCoV-229E 3CLpro assay, 2 μL of 0.02 μM recombinant HCoV-229E 3CL protease were mixed with serial dilutions of each com...

WIPO WO2022043374 (2022)

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


(2019-nCoV)		BDBM525177
PNG
(N-[(1S)-1-[[(3-amino-3-oxo-propyl)-(2-chloroacetyl...)
Show SMILES CC(C)C[C@H](NC(=O)Oc1cc(C)on1)C(=O)NN(CCC(N)=O)C(=O)CCl
Show InChI InChI=1S/C16H24ClN5O6/c1-9(2)6-11(19-16(26)27-13-7-10(3)28-21-13)15(25)20-22(14(24)8-17)5-4-12(18)23/h7,9,11H,4-6,8H2,1-3H3,(H2,18,23)(H,19,26)(H,20,25)/t11-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 34n/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)		BDBM525226
PNG
(N-[rac-(1S)-2-[2-(3-amino-3-oxo-propyl)-2-(2-chlor...)
Show SMILES NC(=O)CCN(NC(=O)[C@H](CC1CCC1)NC(=O)c1nc2ccccc2[nH]1)C(=O)C(F)Cl
Show InChI InChI=1S/C20H24ClFN6O4/c21-16(22)20(32)28(9-8-15(23)29)27-18(30)14(10-11-4-3-5-11)26-19(31)17-24-12-6-1-2-7-13(12)25-17/h1-2,6-7,11,14,16H,3-5,8-10H2,(H2,23,29)(H,24,25)(H,26,31)(H,27,30)/t14-,16?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 34n/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)		BDBM525172
PNG
(Benzyl N [(1S) 1 [[(2 chloroacetyl) (1H pyrazol 3 ...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(Cc1cc[nH]n1)C(=O)CCl
Show InChI InChI=1S/C20H26ClN5O4/c1-14(2)10-17(23-20(29)30-13-15-6-4-3-5-7-15)19(28)25-26(18(27)11-21)12-16-8-9-22-24-16/h3-9,14,17H,10-13H2,1-2H3,(H,22,24)(H,23,29)(H,25,28)/t17-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 34n/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)		BDBM525192
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 34n/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)		BDBM525194
PNG
(N-[(1S)-1-[[(3-Amino-3-oxo-propyl)-(2-chloroacetyl...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccon1)C(=O)NN(CCC(N)=O)C(=O)CCl
Show InChI InChI=1S/C15H22ClN5O5/c1-9(2)7-11(18-14(24)10-4-6-26-20-10)15(25)19-21(13(23)8-16)5-3-12(17)22/h4,6,9,11H,3,5,7-8H2,1-2H3,(H2,17,22)(H,18,24)(H,19,25)/t11-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 36n/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)		BDBM525185
PNG
(N-[(1S)-2-[2-(3-Amino-3-oxo-propyl)-2-(2-fluoroace...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC1CCCCC1)C(=O)NN(CCC(N)=O)C(=O)CF
Show InChI InChI=1S/C24H32FN5O5/c1-35-20-9-5-8-17-16(20)13-19(27-17)23(33)28-18(12-15-6-3-2-4-7-15)24(34)29-30(22(32)14-25)11-10-21(26)31/h5,8-9,13,15,18,27H,2-4,6-7,10-12,14H2,1H3,(H2,26,31)(H,28,33)(H,29,34)/t18-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 38n/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)		BDBM525245
PNG
(WO2022043374, Example 91)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ncccc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)C(F)Cl
Show InChI InChI=1S/C19H24ClFN6O4/c1-10(2)8-13(18(30)26-27(7-5-15(22)28)19(31)16(20)21)25-17(29)14-9-12-11(24-14)4-3-6-23-12/h3-4,6,9-10,13,16,24H,5,7-8H2,1-2H3,(H2,22,28)(H,25,29)(H,26,30)/t13-,16?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 38n/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)		BDBM525203
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+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 40n/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)		BDBM525202
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(CC1CCNC1=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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 40n/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


(HCoV-229E)		BDBM525253
PNG
(WO2022043374, Example 73)
Show SMILES Cc1cc(no1)C(=O)N[C@@H](CC1CCCC1)C(=O)NN(CCC(N)=O)C(=O)C(F)Cl
Show InChI InChI=1S/C18H25ClFN5O5/c1-10-8-13(24-30-10)16(27)22-12(9-11-4-2-3-5-11)17(28)23-25(7-6-14(21)26)18(29)15(19)20/h8,11-12,15H,2-7,9H2,1H3,(H2,21,26)(H,22,27)(H,23,28)/t12-,15?/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 41n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the HCoV-229E 3CLpro assay, 2 μL of 0.02 μM recombinant HCoV-229E 3CL protease were mixed with serial dilutions of each com...

WIPO WO2022043374 (2022)

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


(HCoV-OC43)		BDBM525253
PNG
(WO2022043374, Example 73)
Show SMILES Cc1cc(no1)C(=O)N[C@@H](CC1CCCC1)C(=O)NN(CCC(N)=O)C(=O)C(F)Cl
Show InChI InChI=1S/C18H25ClFN5O5/c1-10-8-13(24-30-10)16(27)22-12(9-11-4-2-3-5-11)17(28)23-25(7-6-14(21)26)18(29)15(19)20/h8,11-12,15H,2-7,9H2,1H3,(H2,21,26)(H,22,27)(H,23,28)/t12-,15?/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 41n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the HCoV-OC433CLpro assay, 2 μL of 0.02 μM recombinant HCoV-OC433CL protease were mixed with serial dilutions of each comp...

WIPO WO2022043374 (2022)

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


(2019-nCoV)		BDBM525222
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 43n/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)		BDBM525235
PNG
(N-[rac-(1S)-2-[2-(3-amino-3-oxo-propyl)-2-(2-chlor...)
Show SMILES NC(=O)CCN(NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cn2ccccc2n1)C(=O)C(F)Cl
Show InChI InChI=1S/C22H28ClFN6O4/c23-19(24)22(34)30(11-9-17(25)31)28-21(33)15(12-14-6-2-1-3-7-14)27-20(32)16-13-29-10-5-4-8-18(29)26-16/h4-5,8,10,13-15,19H,1-3,6-7,9,11-12H2,(H2,25,31)(H,27,32)(H,28,33)/t15-,19?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 43n/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)		BDBM525170
PNG
(Benzyl N-[(1S)-1-[[(2-chloroacetyl)-[(2-oxo-3-pipe...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CC1CCCNC1=O)C(=O)CCl
Show InChI InChI=1S/C22H31ClN4O5/c1-15(2)11-18(25-22(31)32-14-16-7-4-3-5-8-16)21(30)26-27(19(28)12-23)13-17-9-6-10-24-20(17)29/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3,(H,24,29)(H,25,31)(H,26,30)/t17?,18-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 46n/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)		BDBM525196
PNG
(N-[(1S)-1-[[(3-Amino-3-oxo-propyl)-(2-chloroacetyl...)
Show SMILES CC(C)C[C@H](NC(=O)c1coc(C)n1)C(=O)NN(CCC(N)=O)C(=O)CCl
Show InChI InChI=1S/C16H24ClN5O5/c1-9(2)6-11(20-15(25)12-8-27-10(3)19-12)16(26)21-22(14(24)7-17)5-4-13(18)23/h8-9,11H,4-7H2,1-3H3,(H2,18,23)(H,20,25)(H,21,26)/t11-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 46n/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
Orf1a protein


(MERS-CoV)		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
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 50n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


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

WIPO WO2022043374 (2022)

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


(2019-nCoV)		BDBM525219
PNG
(WO2022043374, Example 60-B)
Show SMILES CC(C)C[C@H](NC(=O)c1nc2cc(Cl)ccc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C19H23Cl2FN6O4/c1-9(2)7-13(17(30)27-28(6-5-14(23)29)19(32)15(21)22)26-18(31)16-24-11-4-3-10(20)8-12(11)25-16/h3-4,8-9,13,15H,5-7H2,1-2H3,(H2,23,29)(H,24,25)(H,26,31)(H,27,30)/t13-,15-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 52n/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)		BDBM525164
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 53n/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
Orf1a protein


(MERS-CoV)		BDBM525228
PNG
(N-[(1S)-2-[2-[(2R)-2-chloro-2-fluoro-acetyl]-2-[[(...)
Show SMILES Cc1cc(no1)C(=O)N[C@@H](CC1(C)CC1)C(=O)NN(C[C@H]1CCNC1=O)C(=O)C(F)Cl
Show InChI InChI=1S/C19H25ClFN5O5/c1-10-7-12(25-31-10)16(28)23-13(8-19(2)4-5-19)17(29)24-26(18(30)14(20)21)9-11-3-6-22-15(11)27/h7,11,13-14H,3-6,8-9H2,1-2H3,(H,22,27)(H,23,28)(H,24,29)/t11-,13+,14?/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 54n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


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

WIPO WO2022043374 (2022)

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


(2019-nCoV)		BDBM525220
PNG
(WO2022043374, Example 61)
Show SMILES CC(C)C[C@H](NC(=O)c1nc2cc(F)ccc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)C(F)Cl
Show InChI InChI=1S/C19H23ClF2N6O4/c1-9(2)7-13(17(30)27-28(6-5-14(23)29)19(32)15(20)22)26-18(31)16-24-11-4-3-10(21)8-12(11)25-16/h3-4,8-9,13,15H,5-7H2,1-2H3,(H2,23,29)(H,24,25)(H,26,31)(H,27,30)/t13-,15?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 56n/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)		BDBM525228
PNG
(N-[(1S)-2-[2-[(2R)-2-chloro-2-fluoro-acetyl]-2-[[(...)
Show SMILES Cc1cc(no1)C(=O)N[C@@H](CC1(C)CC1)C(=O)NN(C[C@H]1CCNC1=O)C(=O)C(F)Cl
Show InChI InChI=1S/C19H25ClFN5O5/c1-10-7-12(25-31-10)16(28)23-13(8-19(2)4-5-19)17(29)24-26(18(30)14(20)21)9-11-3-6-22-15(11)27/h7,11,13-14H,3-6,8-9H2,1-2H3,(H,22,27)(H,23,28)(H,24,29)/t11-,13+,14?/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 59n/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
Orf1a protein


(MERS-CoV)		BDBM525203
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+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 60n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


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

WIPO WO2022043374 (2022)

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


(2019-nCoV)		BDBM525237
PNG
(3-[[(2R)-2-chloro-2-fluoro-acetyl]-[[(2S)-2-[[2-(3...)
Show SMILES COc1cccc(NCC(=O)N[C@@H](CC(C)C)C(=O)NN(CCC(N)=O)C(=O)[C@@H](F)Cl)c1
Show InChI InChI=1S/C20H29ClFN5O5/c1-12(2)9-15(19(30)26-27(8-7-16(23)28)20(31)18(21)22)25-17(29)11-24-13-5-4-6-14(10-13)32-3/h4-6,10,12,15,18,24H,7-9,11H2,1-3H3,(H2,23,28)(H,25,29)(H,26,30)/t15-,18+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 60n/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)		BDBM525212
PNG
(WO2022043374, Example 57-A)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)[C@@H](F)Cl
Show InChI InChI=1S/C20H24ClF2N5O4/c1-10(2)7-14(19(31)27-28(6-5-16(24)29)20(32)17(21)23)26-18(30)15-9-11-8-12(22)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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 67n/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)		BDBM525197
PNG
(N-[(1S)-1-[[(3-Amino-3-oxo-propyl)-(2-chloroacetyl...)
Show SMILES CC(C)C[C@H](NC(=O)c1cnoc1C)C(=O)NN(CCC(N)=O)C(=O)CCl
Show InChI InChI=1S/C16H24ClN5O5/c1-9(2)6-12(20-15(25)11-8-19-27-10(11)3)16(26)21-22(14(24)7-17)5-4-13(18)23/h8-9,12H,4-7H2,1-3H3,(H2,18,23)(H,20,25)(H,21,26)/t12-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 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)		BDBM525250
PNG
(N-[(1S)-1-(1-bicyclo[1.1.1]pentanylmethyl)-2-[2-[(...)
Show SMILES F[C@H](Cl)C(=O)N(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC12CC(C1)C2)NC(=O)c1cc(on1)C(F)(F)F
Show InChI InChI=1S/C20H22ClF4N5O5/c21-14(22)18(34)30(8-10-1-2-26-15(10)31)28-17(33)12(7-19-4-9(5-19)6-19)27-16(32)11-3-13(35-29-11)20(23,24)25/h3,9-10,12,14H,1-2,4-8H2,(H,26,31)(H,27,32)(H,28,33)/t9?,10-,12-,14-,19?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 71n/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)		BDBM525244
PNG
(WO2022043374, Example 90)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccn2n1)C(=O)NN(CCC(N)=O)C(=O)C(F)Cl
Show InChI InChI=1S/C19H24ClFN6O4/c1-11(2)9-13(18(30)25-27(8-6-15(22)28)19(31)16(20)21)23-17(29)14-10-12-5-3-4-7-26(12)24-14/h3-5,7,10-11,13,16H,6,8-9H2,1-2H3,(H2,22,28)(H,23,29)(H,25,30)/t13-,16?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 73n/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


(HCoV-229E)		BDBM525252
PNG
(N-[(1S)-1-[[[(2R)-2-chloro-2-fluoro-acetyl]-[[(3S)...)
Show SMILES CC(C)CC[C@H](NC(=O)c1cc(C)on1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C19H27ClFN5O5/c1-10(2)4-5-13(23-17(28)14-8-11(3)31-25-14)18(29)24-26(19(30)15(20)21)9-12-6-7-22-16(12)27/h8,10,12-13,15H,4-7,9H2,1-3H3,(H,22,27)(H,23,28)(H,24,29)/t12-,13-,15-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 74n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


Assay Description
For the HCoV-229E 3CLpro assay, 2 μL of 0.02 μM recombinant HCoV-229E 3CL protease were mixed with serial dilutions of each com...

WIPO WO2022043374 (2022)

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


(2019-nCoV)		BDBM525201
PNG
(N-[(1S)-1-[[(2-Chloroacetyl)-[3-(methylamino)-3-ox...)
Show SMILES CNC(=O)CCN(NC(=O)[C@H](CC(C)C)N(C)C(=O)c1cc2ccccc2[nH]1)C(=O)CCl
Show InChI InChI=1S/C22H30ClN5O4/c1-14(2)11-18(21(31)26-28(20(30)13-23)10-9-19(29)24-3)27(4)22(32)17-12-15-7-5-6-8-16(15)25-17/h5-8,12,14,18,25H,9-11,13H2,1-4H3,(H,24,29)(H,26,31)/t18-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 74n/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)		BDBM525187
PNG
(N-[(1S)-1-[[(2-fluoroacetyl)-[(2-oxo-pyrrolidin-3-...)
Show SMILES FCC(=O)N(C[C@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C25H32FN5O4/c26-14-22(32)31(15-18-10-11-27-23(18)33)30-25(35)20(12-16-6-2-1-3-7-16)29-24(34)21-13-17-8-4-5-9-19(17)28-21/h4-5,8-9,13,16,18,20,28H,1-3,6-7,10-12,14-15H2,(H,27,33)(H,29,34)(H,30,35)/t18-,20+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 74n/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)		BDBM525168
PNG
(Benzyl N-[(1S)-1-[[(3-amino-3-oxo-propyl)-(2-chlor...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CCC(N)=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C19H26ClFN4O5/c1-12(2)10-14(23-19(29)30-11-13-6-4-3-5-7-13)17(27)24-25(9-8-15(22)26)18(28)16(20)21/h3-7,12,14,16H,8-11H2,1-2H3,(H2,22,26)(H,23,29)(H,24,27)/t14-,16-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 77n/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)		BDBM525173
PNG
(Benzyl N-[(1S)-1-[[(2-chloroacetyl)-(1H-imidazol-4...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(Cc1c[nH]cn1)C(=O)CCl
Show InChI InChI=1S/C20H26ClN5O4/c1-14(2)8-17(24-20(29)30-12-15-6-4-3-5-7-15)19(28)25-26(18(27)9-21)11-16-10-22-13-23-16/h3-7,10,13-14,17H,8-9,11-12H2,1-2H3,(H,22,23)(H,24,29)(H,25,28)/t17-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 87n/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)		BDBM525230
PNG
(WO2022043374, Example 72)
Show SMILES Cc1cc(no1)C(=O)N[C@@H](CC1CCC1)C(=O)NN(C[C@H]1CCNC1=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C19H25ClFN5O5/c1-10-7-14(25-31-10)17(28)23-13(8-11-3-2-4-11)18(29)24-26(19(30)15(20)21)9-12-5-6-22-16(12)27/h7,11-13,15H,2-6,8-9H2,1H3,(H,22,27)(H,23,28)(H,24,29)/t12-,13+,15+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 90n/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)		BDBM525163
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(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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 90n/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)		BDBM525166
PNG
(Benzyl N-[(1S)-1-[[(3-amino-3-oxo-propyl)-(2-chlor...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CCC(N)=O)C(=O)C(F)Cl
Show InChI InChI=1S/C19H26ClFN4O5/c1-12(2)10-14(23-19(29)30-11-13-6-4-3-5-7-13)17(27)24-25(9-8-15(22)26)18(28)16(20)21/h3-7,12,14,16H,8-11H2,1-2H3,(H2,22,26)(H,23,29)(H,24,27)/t14-,16?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 90n/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)		BDBM525252
PNG
(N-[(1S)-1-[[[(2R)-2-chloro-2-fluoro-acetyl]-[[(3S)...)
Show SMILES CC(C)CC[C@H](NC(=O)c1cc(C)on1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C19H27ClFN5O5/c1-10(2)4-5-13(23-17(28)14-8-11(3)31-25-14)18(29)24-26(19(30)15(20)21)9-12-6-7-22-16(12)27/h8,10,12-13,15H,4-7,9H2,1-3H3,(H,22,27)(H,23,28)(H,24,29)/t12-,13-,15-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 90n/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


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM525250
PNG
(N-[(1S)-1-(1-bicyclo[1.1.1]pentanylmethyl)-2-[2-[(...)
Show SMILES F[C@H](Cl)C(=O)N(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC12CC(C1)C2)NC(=O)c1cc(on1)C(F)(F)F
Show InChI InChI=1S/C20H22ClF4N5O5/c21-14(22)18(34)30(8-10-1-2-26-15(10)31)28-17(33)12(7-19-4-9(5-19)6-19)27-16(32)11-3-13(35-29-11)20(23,24)25/h3,9-10,12,14H,1-2,4-8H2,(H,26,31)(H,27,32)(H,28,33)/t9?,10-,12-,14-,19?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 93n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


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

WIPO WO2022043374 (2022)

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


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM525228
PNG
(N-[(1S)-2-[2-[(2R)-2-chloro-2-fluoro-acetyl]-2-[[(...)
Show SMILES Cc1cc(no1)C(=O)N[C@@H](CC1(C)CC1)C(=O)NN(C[C@H]1CCNC1=O)C(=O)C(F)Cl
Show InChI InChI=1S/C19H25ClFN5O5/c1-10-7-12(25-31-10)16(28)23-13(8-19(2)4-5-19)17(29)24-26(18(30)14(20)21)9-11-3-6-22-15(11)27/h7,11,13-14H,3-6,8-9H2,1-2H3,(H,22,27)(H,23,28)(H,24,29)/t11-,13+,14?/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 94n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


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

WIPO WO2022043374 (2022)

More data for this
Ligand-Target Pair
Orf1a protein


(MERS-CoV)		BDBM525251
PNG
(N-[(1S)-2-[2-[(2R)-2-chloro-2-fluoro-acetyl]-2-[[(...)
Show SMILES FC(F)c1cc(no1)C(=O)N[C@@H](CC12CC(C1)C2)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C20H23ClF3N5O5/c21-14(22)19(33)29(8-10-1-2-25-16(10)30)27-18(32)12(7-20-4-9(5-20)6-20)26-17(31)11-3-13(15(23)24)34-28-11/h3,9-10,12,14-15H,1-2,4-8H2,(H,25,30)(H,26,31)(H,27,32)/t9?,10-,12-,14-,20?/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 94n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


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

WIPO WO2022043374 (2022)

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


(2019-nCoV)		BDBM525229
PNG
(N-[(1S)-1-(1-bicyclo[1.1.1]pentanylmethyl)-2-[2-[(...)
Show SMILES Cc1cc(no1)C(=O)N[C@@H](CC12CC(C1)C2)C(=O)NN(C[C@H]1CCNC1=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C20H25ClFN5O5/c1-10-4-13(26-32-10)17(29)24-14(8-20-5-11(6-20)7-20)18(30)25-27(19(31)15(21)22)9-12-2-3-23-16(12)28/h4,11-12,14-15H,2-3,5-9H2,1H3,(H,23,28)(H,24,29)(H,25,30)/t11?,12-,14+,15+,20?/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 110n/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)		BDBM525184
PNG
(N-[(1S)-2-[2-(3-Amino-3-oxo-propyl)-2-(2-fluoroace...)
Show SMILES NC(=O)CCN(NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1)C(=O)CF
Show InChI InChI=1S/C23H30FN5O4/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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 140n/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)		BDBM525234
PNG
(N-[rac-(1S)-2-[2-(3-amino-3-oxo-propyl)-2-(2-chlor...)
Show SMILES NC(=O)CCN(NC(=O)[C@H](CC1CCC1)NC(=O)c1cnccn1)C(=O)C(F)Cl
Show InChI InChI=1S/C17H22ClFN6O4/c18-14(19)17(29)25(7-4-13(20)26)24-16(28)11(8-10-2-1-3-10)23-15(27)12-9-21-5-6-22-12/h5-6,9-11,14H,1-4,7-8H2,(H2,20,26)(H,23,27)(H,24,28)/t11-,14?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 150n/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


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM525252
PNG
(N-[(1S)-1-[[[(2R)-2-chloro-2-fluoro-acetyl]-[[(3S)...)
Show SMILES CC(C)CC[C@H](NC(=O)c1cc(C)on1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C19H27ClFN5O5/c1-10(2)4-5-13(23-17(28)14-8-11(3)31-25-14)18(29)24-26(19(30)15(20)21)9-12-6-7-22-16(12)27/h8,10,12-13,15H,4-7,9H2,1-3H3,(H,22,27)(H,23,28)(H,24,29)/t12-,13-,15-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 160n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


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

WIPO WO2022043374 (2022)

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


(2019-nCoV)		BDBM525178
PNG
(N-[(1S)-1-[[(3-Amino-3-oxo-propyl)-(2-fluoroacetyl...)
Show SMILES COc1cccc2[nH]c(OC(=O)NC(CC(C)C)C(=O)NN(CCC(N)=O)C(=O)CF)cc12
Show InChI InChI=1S/C21H28FN5O6/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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 160n/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
Orf1a protein


(MERS-CoV)		BDBM525230
PNG
(WO2022043374, Example 72)
Show SMILES Cc1cc(no1)C(=O)N[C@@H](CC1CCC1)C(=O)NN(C[C@H]1CCNC1=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C19H25ClFN5O5/c1-10-7-14(25-31-10)17(28)23-13(8-11-3-2-4-11)18(29)24-26(19(30)15(20)21)9-12-5-6-22-16(12)27/h7,11-13,15H,2-6,8-9H2,1H3,(H,22,27)(H,23,28)(H,24,29)/t12-,13+,15+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 170n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


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

WIPO WO2022043374 (2022)

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


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM525229
PNG
(N-[(1S)-1-(1-bicyclo[1.1.1]pentanylmethyl)-2-[2-[(...)
Show SMILES Cc1cc(no1)C(=O)N[C@@H](CC12CC(C1)C2)C(=O)NN(C[C@H]1CCNC1=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C20H25ClFN5O5/c1-10-4-13(26-32-10)17(29)24-14(8-20-5-11(6-20)7-20)18(30)25-27(19(31)15(21)22)9-12-2-3-23-16(12)28/h4,11-12,14-15H,2-3,5-9H2,1H3,(H,23,28)(H,24,29)(H,25,30)/t11?,12-,14+,15+,20?/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 180n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


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

WIPO WO2022043374 (2022)

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


(2019-nCoV)		BDBM525224
PNG
(N-[(1S)-1-[[(3-amino-3-oxo-propyl)-(2-chloro-2-flu...)
Show SMILES CC(C)(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/C20H26ClFN6O4/c1-20(2,3)10-13(17(30)27-28(9-8-14(23)29)19(32)15(21)22)26-18(31)16-24-11-6-4-5-7-12(11)25-16/h4-7,13,15H,8-10H2,1-3H3,(H2,23,29)(H,24,25)(H,26,31)(H,27,30)/t13-,15+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 180n/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
Orf1a protein


(MERS-CoV)		BDBM525253
PNG
(WO2022043374, Example 73)
Show SMILES Cc1cc(no1)C(=O)N[C@@H](CC1CCCC1)C(=O)NN(CCC(N)=O)C(=O)C(F)Cl
Show InChI InChI=1S/C18H25ClFN5O5/c1-10-8-13(24-30-10)16(27)22-12(9-11-4-2-3-5-11)17(28)23-25(7-6-14(21)26)18(29)15(19)20/h8,11-12,15H,2-7,9H2,1H3,(H2,21,26)(H,22,27)(H,23,28)/t12-,15?/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 220n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


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

WIPO WO2022043374 (2022)

More data for this
Ligand-Target Pair
Orf1a protein


(MERS-CoV)		BDBM525250
PNG
(N-[(1S)-1-(1-bicyclo[1.1.1]pentanylmethyl)-2-[2-[(...)
Show SMILES F[C@H](Cl)C(=O)N(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC12CC(C1)C2)NC(=O)c1cc(on1)C(F)(F)F
Show InChI InChI=1S/C20H22ClF4N5O5/c21-14(22)18(34)30(8-10-1-2-26-15(10)31)28-17(33)12(7-19-4-9(5-19)6-19)27-16(32)11-3-13(35-29-11)20(23,24)25/h3,9-10,12,14H,1-2,4-8H2,(H,26,31)(H,27,32)(H,28,33)/t9?,10-,12-,14-,19?/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 230n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


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

WIPO WO2022043374 (2022)

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


(2019-nCoV)		BDBM525233
PNG
(N-[rac-(1S)-1-[[(3-amino-3-oxo-propyl)-(2-chloro-2...)
Show SMILES CC(C)(C)CC(NC(=O)c1cnccn1)C(=O)NN(CCC(N)=O)C(=O)C(F)Cl
Show InChI InChI=1S/C17H24ClFN6O4/c1-17(2,3)8-10(23-14(27)11-9-21-5-6-22-11)15(28)24-25(7-4-12(20)26)16(29)13(18)19/h5-6,9-10,13H,4,7-8H2,1-3H3,(H2,20,26)(H,23,27)(H,24,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 250n/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)		BDBM525186
PNG
(N-[(1S)-1-[[(2-fluoroacetyl)-[(2-oxo-pyrrolidin-3-...)
Show SMILES FCC(=O)N(CC1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C25H32FN5O4/c26-14-22(32)31(15-18-10-11-27-23(18)33)30-25(35)20(12-16-6-2-1-3-7-16)29-24(34)21-13-17-8-4-5-9-19(17)28-21/h4-5,8-9,13,16,18,20,28H,1-3,6-7,10-12,14-15H2,(H,27,33)(H,29,34)(H,30,35)/t18?,20-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 290n/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)		BDBM525232
PNG
(5-Methyl-N-[rac-(1S)-2-[2-(3-amino-3-oxo-propyl)-2...)
Show SMILES Cc1cc(no1)C(=O)N[C@@H](CC1CC1)C(=O)NN(CCC(N)=O)C(=O)C(F)Cl
Show InChI InChI=1S/C16H21ClFN5O5/c1-8-6-11(22-28-8)14(25)20-10(7-9-2-3-9)15(26)21-23(5-4-12(19)24)16(27)13(17)18/h6,9-10,13H,2-5,7H2,1H3,(H2,19,24)(H,20,25)(H,21,26)/t10-,13?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 320n/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
Orf1a protein


(MERS-CoV)		BDBM525252
PNG
(N-[(1S)-1-[[[(2R)-2-chloro-2-fluoro-acetyl]-[[(3S)...)
Show SMILES CC(C)CC[C@H](NC(=O)c1cc(C)on1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C19H27ClFN5O5/c1-10(2)4-5-13(23-17(28)14-8-11(3)31-25-14)18(29)24-26(19(30)15(20)21)9-12-6-7-22-16(12)27/h8,10,12-13,15H,4-7,9H2,1-3H3,(H,22,27)(H,23,28)(H,24,29)/t12-,13-,15-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 320n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


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

WIPO WO2022043374 (2022)

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


(2019-nCoV)		BDBM525156
PNG
(Benzyl N-[(1S)-1-[[(3-amino-3-oxo-propyl)-(2-chlor...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CCC(N)=O)C(=O)C(C)Cl
Show InChI InChI=1S/C20H29ClN4O5/c1-13(2)11-16(23-20(29)30-12-15-7-5-4-6-8-15)18(27)24-25(10-9-17(22)26)19(28)14(3)21/h4-8,13-14,16H,9-12H2,1-3H3,(H2,22,26)(H,23,29)(H,24,27)/t14?,16-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 330n/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)		BDBM525171
PNG
(Benzyl N-[(1S)-1-[[(2-chloroacetyl)-propyl-amino]c...)
Show SMILES CCCN(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)CCl
Show InChI InChI=1S/C19H28ClN3O4/c1-4-10-23(17(24)12-20)22-18(25)16(11-14(2)3)21-19(26)27-13-15-8-6-5-7-9-15/h5-9,14,16H,4,10-13H2,1-3H3,(H,21,26)(H,22,25)/t16-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 390n/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


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM525253
PNG
(WO2022043374, Example 73)
Show SMILES Cc1cc(no1)C(=O)N[C@@H](CC1CCCC1)C(=O)NN(CCC(N)=O)C(=O)C(F)Cl
Show InChI InChI=1S/C18H25ClFN5O5/c1-10-8-13(24-30-10)16(27)22-12(9-11-4-2-3-5-11)17(28)23-25(7-6-14(21)26)18(29)15(19)20/h8,11-12,15H,2-7,9H2,1H3,(H2,21,26)(H,22,27)(H,23,28)/t12-,15?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 410n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


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

WIPO WO2022043374 (2022)

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


(2019-nCoV)		BDBM525158
PNG
(Benzyl N-[(1S)-1-[[(3-amino-3-oxo-propyl)-(2-bromo...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CCC(N)=O)C(=O)CBr
Show InChI InChI=1S/C19H27BrN4O5/c1-13(2)10-15(22-19(28)29-12-14-6-4-3-5-7-14)18(27)23-24(17(26)11-20)9-8-16(21)25/h3-7,13,15H,8-12H2,1-2H3,(H2,21,25)(H,22,28)(H,23,27)/t15-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 540n/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


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM525230
PNG
(WO2022043374, Example 72)
Show SMILES Cc1cc(no1)C(=O)N[C@@H](CC1CCC1)C(=O)NN(C[C@H]1CCNC1=O)C(=O)[C@H](F)Cl
Show InChI InChI=1S/C19H25ClFN5O5/c1-10-7-14(25-31-10)17(28)23-13(8-11-3-2-4-11)18(29)24-26(19(30)15(20)21)9-12-5-6-22-16(12)27/h7,11-13,15H,2-6,8-9H2,1H3,(H,22,27)(H,23,28)(H,24,29)/t12-,13+,15+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 620n/an/an/an/an/an/a



F. Hoffmann-La Roche Ag

WIPO


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

WIPO WO2022043374 (2022)

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


(2019-nCoV)		BDBM525246
PNG
(N-[rac-(1S)-1-[[(3-amino-3-oxo-propyl)-[rac-(2R)-2...)
Show SMILES CC(C)C[C@H](NC(=O)c1cn2ccccc2n1)C(=O)NN(CCC(N)=O)C(=O)C(F)Cl
Show InChI InChI=1S/C19H24ClFN6O4/c1-11(2)9-12(18(30)25-27(8-6-14(22)28)19(31)16(20)21)24-17(29)13-10-26-7-4-3-5-15(26)23-13/h3-5,7,10-12,16H,6,8-9H2,1-2H3,(H2,22,28)(H,24,29)(H,25,30)/t12-,16?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 650n/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)		BDBM525179
PNG
(N-[(1S)-1-[[(3-Amino-3-oxo-propyl)-(2-fluoroacetyl...)
Show SMILES CC(C)C[C@H](NC(=O)Oc1cc2ccccc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)CF
Show InChI InChI=1S/C20H26FN5O5/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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 650n/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)		BDBM525247
PNG
(N-[rac-(1S)-1-[[(3-amino-3-oxo-propyl)-(2-chloro-2...)
Show SMILES CC(C)C[C@H](NC(=O)c1ncc[nH]1)C(=O)NN(CCC(N)=O)C(=O)C(F)Cl
Show InChI InChI=1S/C15H22ClFN6O4/c1-8(2)7-9(21-14(26)12-19-4-5-20-12)13(25)22-23(6-3-10(18)24)15(27)11(16)17/h4-5,8-9,11H,3,6-7H2,1-2H3,(H2,18,24)(H,19,20)(H,21,26)(H,22,25)/t9-,11?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 660n/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)		BDBM525174
PNG
(WO2022043374, Example 26 | tert-Butyl N-[(1S)-1-[[...)
Show SMILES CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NN(CCC(N)=O)C(=O)CCl
Show InChI InChI=1S/C16H29ClN4O5/c1-10(2)8-11(19-15(25)26-16(3,4)5)14(24)20-21(13(23)9-17)7-6-12(18)22/h10-11H,6-9H2,1-5H3,(H2,18,22)(H,19,25)(H,20,24)/t11-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 670n/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)		BDBM525240
PNG
(WO2022043374, Example 86-A)
Show SMILES CC(C)C[C@H](NC(=O)\C=C\c1ccccc1)C(=O)NN(CCC(N)=O)C(=O)[C@@H](F)Cl
Show InChI InChI=1S/C20H26ClFN4O4/c1-13(2)12-15(24-17(28)9-8-14-6-4-3-5-7-14)19(29)25-26(11-10-16(23)27)20(30)18(21)22/h3-9,13,15,18H,10-12H2,1-2H3,(H2,23,27)(H,24,28)(H,25,29)/b9-8+/t15-,18+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 750n/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)		BDBM525239
PNG
(3-[(2-chloro-2-fluoro-acetyl)-[[rac-(2S)-2-(benzyl...)
Show SMILES NC(=O)CCN(NC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1)C(=O)[C@@H](F)Cl
Show InChI InChI=1S/C21H30ClFN4O5S/c22-19(23)21(30)27(12-11-18(24)28)25-20(29)17(13-15-7-3-1-4-8-15)26-33(31,32)14-16-9-5-2-6-10-16/h2,5-6,9-10,15,17,19,26H,1,3-4,7-8,11-14H2,(H2,24,28)(H,25,29)/t17-,19+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 860n/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)		BDBM525155
PNG
(Benzyl N-[(1S)-1-[[(3-amino-3-oxo-propyl)-(2-chlor...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CCC(N)=O)C(=O)C(Cl)c1ccccc1
Show InChI InChI=1S/C25H31ClN4O5/c1-17(2)15-20(28-25(34)35-16-18-9-5-3-6-10-18)23(32)29-30(14-13-21(27)31)24(33)22(26)19-11-7-4-8-12-19/h3-12,17,20,22H,13-16H2,1-2H3,(H2,27,31)(H,28,34)(H,29,32)/t20-,22?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 890n/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)		BDBM525236
PNG
(3-[[(2R)-2-chloro-2-fluoro-acetyl]-[[(2S)-2-[[2-(3...)
Show SMILES COc1cccc(NCC(=O)N[C@@H](CC(C)C)C(=O)NN(CCC(N)=O)C(=O)[C@H](F)Cl)c1
Show InChI InChI=1S/C20H29ClFN5O5/c1-12(2)9-15(19(30)26-27(8-7-16(23)28)20(31)18(21)22)25-17(29)11-24-13-5-4-6-14(10-13)32-3/h4-6,10,12,15,18,24H,7-9,11H2,1-3H3,(H2,23,28)(H,25,29)(H,26,30)/t15-,18-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 900n/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)		BDBM525248
PNG
(5-methyl-N-[rac-(1S)-1-[[(3-amino-3-oxo-propyl)-[r...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(C)on1)C(=O)NN(CCC(N)=O)C(=O)C(F)Cl
Show InChI InChI=1S/C16H23ClFN5O5/c1-8(2)6-10(20-14(25)11-7-9(3)28-22-11)15(26)21-23(5-4-12(19)24)16(27)13(17)18/h7-8,10,13H,4-6H2,1-3H3,(H2,19,24)(H,20,25)(H,21,26)/t10-,13?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 910n/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)		BDBM525162
PNG
(Benzyl N-[(1S)-2-[2-(3-amino-3-oxo-propyl)-2-(2-fl...)
Show SMILES NC(=O)CCN(NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1)C(=O)CF
Show InChI InChI=1S/C22H31FN4O5/c23-14-20(29)27(12-11-19(24)28)26-21(30)18(13-16-7-3-1-4-8-16)25-22(31)32-15-17-9-5-2-6-10-17/h2,5-6,9-10,16,18H,1,3-4,7-8,11-15H2,(H2,24,28)(H,25,31)(H,26,30)/t18-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 1.20E+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)		BDBM525167
PNG
(Benzyl N-[(1S)-1-[[(3-amino-3-oxo-propyl)-(2-chlor...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CCC(N)=O)C(=O)[C@@H](F)Cl
Show InChI InChI=1S/C19H26ClFN4O5/c1-12(2)10-14(23-19(29)30-11-13-6-4-3-5-7-13)17(27)24-25(9-8-15(22)26)18(28)16(20)21/h3-7,12,14,16H,8-11H2,1-2H3,(H2,22,26)(H,23,29)(H,24,27)/t14-,16+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 1.63E+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)		BDBM525157
PNG
(Benzyl N-[(1S)-1-[[(3-amino-3-oxo-propyl)-(2-chlor...)
Show SMILES CCC(Cl)C(=O)N(CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C21H31ClN4O5/c1-4-16(22)20(29)26(11-10-18(23)27)25-19(28)17(12-14(2)3)24-21(30)31-13-15-8-6-5-7-9-15/h5-9,14,16-17H,4,10-13H2,1-3H3,(H2,23,27)(H,24,30)(H,25,28)/t16?,17-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 1.76E+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)		BDBM525188
PNG
(N-[(1S)-1-[[(2-fluoroacetyl)-[(2-oxo-pyrrolidin-3-...)
Show SMILES FCC(=O)N(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C25H32FN5O4/c26-14-22(32)31(15-18-10-11-27-23(18)33)30-25(35)20(12-16-6-2-1-3-7-16)29-24(34)21-13-17-8-4-5-9-19(17)28-21/h4-5,8-9,13,16,18,20,28H,1-3,6-7,10-12,14-15H2,(H,27,33)(H,29,34)(H,30,35)/t18-,20-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 3.16E+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)		BDBM525150
PNG
(Benzyl N-[2-[2-(3-amino-3-oxo-propyl)-2-(2-chloroa...)
Show SMILES NC(=O)CCN(NC(=O)CNC(=O)OCc1ccccc1)C(=O)CCl
Show InChI InChI=1S/C15H19ClN4O5/c16-8-14(23)20(7-6-12(17)21)19-13(22)9-18-15(24)25-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,17,21)(H,18,24)(H,19,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 4.59E+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
* indicates data uncertainty>20%