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PubMed code 32272481

Compile data set for download or QSAR
Found 9 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)		BDBM34233
PNG
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
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n/an/a 670n/an/an/an/an/an/a



ShanghaiTech University



Assay Description
Recombinant SARS-CoV-2 Mpro with native N and C termini was expressed in Escherichia coli, and subsequently purified (Extended Data Fig. 1a, b). The ...

Nature 582: 289-293 (2020)


Article DOI: 10.1038/s41586-020-2223-y
BindingDB Entry DOI: 10.7270/Q25B04WX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50166940
PNG
(NP-031112 | NP-12 | Tideglusib | med.21724, Compou...)
Show SMILES O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C19H14N2O2S/c22-18-20(13-14-7-2-1-3-8-14)19(23)24-21(18)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2
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n/an/a 1.55E+3n/an/an/an/an/an/a



ShanghaiTech University



Assay Description
Recombinant SARS-CoV-2 Mpro with native N and C termini was expressed in Escherichia coli, and subsequently purified (Extended Data Fig. 1a, b). The ...

Nature 582: 289-293 (2020)


Article DOI: 10.1038/s41586-020-2223-y
BindingDB Entry DOI: 10.7270/Q25B04WX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50431275
PNG
(CARMOFUR | Carm-ofur | Mifurol | med.21724, Compou...)
Show SMILES CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)
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n/an/a 1.82E+3n/an/an/an/an/an/a



ShanghaiTech University



Assay Description
Recombinant SARS-CoV-2 Mpro with native N and C termini was expressed in Escherichia coli, and subsequently purified (Extended Data Fig. 1a, b). The ...

Nature 582: 289-293 (2020)


Article DOI: 10.1038/s41586-020-2223-y
BindingDB Entry DOI: 10.7270/Q25B04WX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50058655
PNG
(1,1',1'',1'''-[disulfanediylbis(carbonothioylnitri...)
Show SMILES CCN(CC)C(=S)SSC(=S)N(CC)CC
Show InChI InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3
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n/an/a 9.35E+3n/an/an/an/an/an/a



ShanghaiTech University



Assay Description
Recombinant SARS-CoV-2 Mpro with native N and C termini was expressed in Escherichia coli, and subsequently purified (Extended Data Fig. 1a, b). The ...

Nature 582: 289-293 (2020)


Article DOI: 10.1038/s41586-020-2223-y
BindingDB Entry DOI: 10.7270/Q25B04WX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM178090
PNG
(5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)nap...)
Show SMILES CC(C)=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
Show InChI InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3
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n/an/a 1.58E+4n/an/an/an/an/an/a



ShanghaiTech University



Assay Description
Recombinant SARS-CoV-2 Mpro with native N and C termini was expressed in Escherichia coli, and subsequently purified (Extended Data Fig. 1a, b). The ...

Nature 582: 289-293 (2020)


Article DOI: 10.1038/s41586-020-2223-y
BindingDB Entry DOI: 10.7270/Q25B04WX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50426071
PNG
(CHEMBL406050 | PX-12 | US9018255, PX-12 | med.2172...)
Show SMILES CCC(C)SSc1ncc[nH]1
Show InChI InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9)
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n/an/a 2.14E+4n/an/an/an/an/an/a



ShanghaiTech University



Assay Description
Recombinant SARS-CoV-2 Mpro with native N and C termini was expressed in Escherichia coli, and subsequently purified (Extended Data Fig. 1a, b). The ...

Nature 582: 289-293 (2020)


Article DOI: 10.1038/s41586-020-2223-y
BindingDB Entry DOI: 10.7270/Q25B04WX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM419120
PNG
(acs.jmedchem.1c00409_ST.487 | cmdc.202100576, 8d(N...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1cc(C)on1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)\C=C\C(=O)OCc1ccccc1
Show InChI InChI=1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12+/t23-,25-,26+,27-,30-/m0/s1
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n/an/a 1.25E+5n/an/an/an/an/an/a



ShanghaiTech University



Assay Description
Recombinant SARS-CoV-2 Mpro with native N and C termini was expressed in Escherichia coli, and subsequently purified (Extended Data Fig. 1a, b). The ...

Nature 582: 289-293 (2020)


Article DOI: 10.1038/s41586-020-2223-y
BindingDB Entry DOI: 10.7270/Q25B04WX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM419120
PNG
(acs.jmedchem.1c00409_ST.487 | cmdc.202100576, 8d(N...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1cc(C)on1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)\C=C\C(=O)OCc1ccccc1
Show InChI InChI=1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12+/t23-,25-,26+,27-,30-/m0/s1
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n/an/an/an/a 1.68E+4n/an/an/an/a



ShanghaiTech University



Assay Description
To further substantiate the enzymatic inhibition results in vitro, we evaluated whether these compounds could prevent viral replication in cell-based...

Nature 582: 289-293 (2020)


Article DOI: 10.1038/s41586-020-2223-y
BindingDB Entry DOI: 10.7270/Q25B04WX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM178090
PNG
(5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)nap...)
Show SMILES CC(C)=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
Show InChI InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3
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n/an/an/an/a 4.67E+3n/an/an/an/a



ShanghaiTech University



Assay Description
To further substantiate the enzymatic inhibition results in vitro, we evaluated whether these compounds could prevent viral replication in cell-based...

Nature 582: 289-293 (2020)


Article DOI: 10.1038/s41586-020-2223-y
BindingDB Entry DOI: 10.7270/Q25B04WX
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%