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PubMed code 32321856

Compile data set for download or QSAR
Found 4 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)
BDBM420297
PNG
(med.21724, Compound 62 | peptidomimetic aldehydes ...)
Show SMILES Fc1cccc(C[C@H](NC(=O)c2cc3ccccc3[nH]2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)c1
Show InChI InChI=1S/C25H25FN4O4/c26-18-6-3-4-15(10-18)11-21(24(33)28-19(14-31)12-17-8-9-27-23(17)32)30-25(34)22-13-16-5-1-2-7-20(16)29-22/h1-7,10,13-14,17,19,21,29H,8-9,11-12H2,(H,27,32)(H,28,33)(H,30,34)/t17-,19-,21-/m0/s1
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PubMed
n/an/a 40n/an/an/an/an/an/a



Shanghai Institute of Materia Medica



Assay Description
Recombinant SARS-CoV-2 Mpro was expressed and purified from Escherichia coli (E. coli) (18, 25). A fluorescently labeled substrate, MCA-AVLQ SGFR-Lys...


Science 368: 1331-1335 (2020)


Article DOI: 10.1126/science.abb4489
BindingDB Entry DOI: 10.7270/Q27W6FK1
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420296
PNG
(MPI10 | med.21724, Compound 61 | peptidomimetic al...)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
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PubMed
n/an/a 53n/an/an/an/an/an/a



Shanghai Institute of Materia Medica



Assay Description
Recombinant SARS-CoV-2 Mpro was expressed and purified from Escherichia coli (E. coli) (18, 25). A fluorescently labeled substrate, MCA-AVLQ SGFR-Lys...


Science 368: 1331-1335 (2020)


Article DOI: 10.1126/science.abb4489
BindingDB Entry DOI: 10.7270/Q27W6FK1
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420296
PNG
(MPI10 | med.21724, Compound 61 | peptidomimetic al...)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
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PubMed
n/an/an/an/a 720n/an/an/an/a



Shanghai Institute of Materia Medica



Assay Description
In vitro inhibition of viral main protease inhibitors against SARS-CoV-2. (A and B) Vero E6 cells were treated with a series concentration of indicat...


Science 368: 1331-1335 (2020)


Article DOI: 10.1126/science.abb4489
BindingDB Entry DOI: 10.7270/Q27W6FK1
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420296
PNG
(MPI10 | med.21724, Compound 61 | peptidomimetic al...)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
PDB
MMDB

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Article
PubMed
n/an/an/an/a 530n/an/an/an/a



Shanghai Institute of Materia Medica



Assay Description
In vitro inhibition of viral main protease inhibitors against SARS-CoV-2. (A and B) Vero E6 cells were treated with a series concentration of indicat...


Science 368: 1331-1335 (2020)


Article DOI: 10.1126/science.abb4489
BindingDB Entry DOI: 10.7270/Q27W6FK1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%