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Articleid 10074

Compile data set for download or QSAR
Found 10 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)		BDBM513874
PNG
(bioRxiv20220126.477782, S-217622 | bioRxiv20220126...)
Show SMILES Cn1cnc(Cn2c(=O)[nH]\c(=N/c3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1
Show InChI InChI=1S/C22H17ClF3N9O2/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24/h3-7,10H,8-9H2,1-2H3,(H,28,29,36)
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n/an/a 13n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center



Assay Description
The 3CL protease inhibition assay was conducted in 384-well plates (Corning 3702). The substance solution (10 mM dimethyl sulfoxide [DMSO] solution) ...

bioRxiv 2022: (2022)

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


(2019-nCoV)		BDBM513873
PNG
(bioRxiv20220126.477782, Screening Hit 2)
Show SMILES CNC(=O)Cn1c(=O)[nH]\c(=N/c2cc3cn(C)nc3cc2Cl)n(Cc2cc(F)c(F)c(F)c2)c1=O
Show InChI InChI=1S/C21H17ClF3N7O3/c1-26-17(33)9-32-20(34)28-19(27-16-5-11-8-30(2)29-15(11)6-12(16)22)31(21(32)35)7-10-3-13(23)18(25)14(24)4-10/h3-6,8H,7,9H2,1-2H3,(H,26,33)(H,27,28,34)
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n/an/a 96n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center



Assay Description
The 3CL protease inhibition assay was conducted in 384-well plates (Corning 3702). The substance solution (10 mM dimethyl sulfoxide [DMSO] solution) ...

bioRxiv 2022: (2022)

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


(2019-nCoV)		BDBM513872
PNG
(bioRxiv20220126.477782, Screening Hit 1)
Show SMILES CNC(=O)Cn1c(=O)[nH]\c(=N/c2ccc(OC(F)F)cc2C)n(Cc2cc(F)c(F)c(F)c2)c1=O
Show InChI InChI=1S/C21H18F5N5O4/c1-10-5-12(35-18(25)26)3-4-15(10)28-19-29-20(33)31(9-16(32)27-2)21(34)30(19)8-11-6-13(22)17(24)14(23)7-11/h3-7,18H,8-9H2,1-2H3,(H,27,32)(H,28,29,33)
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n/an/a 8.60E+3n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center



Assay Description
The 3CL protease inhibition assay was conducted in 384-well plates (Corning 3702). The substance solution (10 mM dimethyl sulfoxide [DMSO] solution) ...

bioRxiv 2022: (2022)

More data for this
Ligand-Target Pair
Transmembrane protease serine 2


(Homo sapiens (Human))		BDBM513874
PNG
(bioRxiv20220126.477782, S-217622 | bioRxiv20220126...)
Show SMILES Cn1cnc(Cn2c(=O)[nH]\c(=N/c3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1
Show InChI InChI=1S/C22H17ClF3N9O2/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24/h3-7,10H,8-9H2,1-2H3,(H,28,29,36)
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n/an/an/an/a 370n/an/an/an/a



Shionogi Pharmaceutical Research Center



Assay Description
Antiviral activity against SARS-CoV-2, SARS-CoV, MERS-CoV and HCoV-229E was assessed by monitoring cell viability; that against HCoV-OC43 was assesse...

bioRxiv 2022: (2022)

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


(Middle East respiratory syndrome-related coronavir...)		BDBM513874
PNG
(bioRxiv20220126.477782, S-217622 | bioRxiv20220126...)
Show SMILES Cn1cnc(Cn2c(=O)[nH]\c(=N/c3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1
Show InChI InChI=1S/C22H17ClF3N9O2/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24/h3-7,10H,8-9H2,1-2H3,(H,28,29,36)
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n/an/an/an/a 1.40E+3n/an/an/an/a



Shionogi Pharmaceutical Research Center



Assay Description
Antiviral activity against SARS-CoV-2, SARS-CoV, MERS-CoV and HCoV-229E was assessed by monitoring cell viability; that against HCoV-OC43 was assesse...

bioRxiv 2022: (2022)

More data for this
Ligand-Target Pair
Transmembrane protease serine 2


(Homo sapiens (Human))		BDBM513873
PNG
(bioRxiv20220126.477782, Screening Hit 2)
Show SMILES CNC(=O)Cn1c(=O)[nH]\c(=N/c2cc3cn(C)nc3cc2Cl)n(Cc2cc(F)c(F)c(F)c2)c1=O
Show InChI InChI=1S/C21H17ClF3N7O3/c1-26-17(33)9-32-20(34)28-19(27-16-5-11-8-30(2)29-15(11)6-12(16)22)31(21(32)35)7-10-3-13(23)18(25)14(24)4-10/h3-6,8H,7,9H2,1-2H3,(H,26,33)(H,27,28,34)
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n/an/an/an/a 1.25E+4n/an/an/an/a



Shionogi Pharmaceutical Research Center



Assay Description
Antiviral activity against SARS-CoV-2, SARS-CoV, MERS-CoV and HCoV-229E was assessed by monitoring cell viability; that against HCoV-OC43 was assesse...

bioRxiv 2022: (2022)

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


(HCoV-OC43)		BDBM513874
PNG
(bioRxiv20220126.477782, S-217622 | bioRxiv20220126...)
Show SMILES Cn1cnc(Cn2c(=O)[nH]\c(=N/c3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1
Show InChI InChI=1S/C22H17ClF3N9O2/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24/h3-7,10H,8-9H2,1-2H3,(H,28,29,36)
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n/an/an/an/a 74n/an/an/an/a



Shionogi Pharmaceutical Research Center



Assay Description
Antiviral activity against SARS-CoV-2, SARS-CoV, MERS-CoV and HCoV-229E was assessed by monitoring cell viability; that against HCoV-OC43 was assesse...

bioRxiv 2022: (2022)

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


(2019-nCoV)		BDBM513874
PNG
(bioRxiv20220126.477782, S-217622 | bioRxiv20220126...)
Show SMILES Cn1cnc(Cn2c(=O)[nH]\c(=N/c3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1
Show InChI InChI=1S/C22H17ClF3N9O2/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24/h3-7,10H,8-9H2,1-2H3,(H,28,29,36)
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n/an/an/an/a 370n/an/an/an/a



Shionogi Pharmaceutical Research Center



Assay Description
Antiviral activity against SARS-CoV-2, SARS-CoV, MERS-CoV and HCoV-229E was assessed by monitoring cell viability; that against HCoV-OC43 was assesse...

bioRxiv 2022: (2022)

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


(HCoV-229E)		BDBM513874
PNG
(bioRxiv20220126.477782, S-217622 | bioRxiv20220126...)
Show SMILES Cn1cnc(Cn2c(=O)[nH]\c(=N/c3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1
Show InChI InChI=1S/C22H17ClF3N9O2/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24/h3-7,10H,8-9H2,1-2H3,(H,28,29,36)
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n/an/an/an/a 5.50E+3n/an/an/an/a



Shionogi Pharmaceutical Research Center



Assay Description
Antiviral activity against SARS-CoV-2, SARS-CoV, MERS-CoV and HCoV-229E was assessed by monitoring cell viability; that against HCoV-OC43 was assesse...

bioRxiv 2022: (2022)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM513874
PNG
(bioRxiv20220126.477782, S-217622 | bioRxiv20220126...)
Show SMILES Cn1cnc(Cn2c(=O)[nH]\c(=N/c3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1
Show InChI InChI=1S/C22H17ClF3N9O2/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24/h3-7,10H,8-9H2,1-2H3,(H,28,29,36)
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n/an/an/an/a 210n/an/an/an/a



Shionogi Pharmaceutical Research Center



Assay Description
Antiviral activity against SARS-CoV-2, SARS-CoV, MERS-CoV and HCoV-229E was assessed by monitoring cell viability; that against HCoV-OC43 was assesse...

bioRxiv 2022: (2022)

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