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PubMed code 32198291

Compile data set for download or QSAR
Found 3 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


(Severe acute respiratory syndrome coronavirus 2)
BDBM420283
PNG
(alpha-ketoamide inhibitor 11r | med.21724, Compoun...)
Show SMILES O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1)\C=C\c1ccccc1
Show InChI InChI=1S/C33H40N4O5/c38-29(17-16-23-10-4-1-5-11-23)36-28(20-24-12-6-2-7-13-24)32(41)37-27(21-26-18-19-34-31(26)40)30(39)33(42)35-22-25-14-8-3-9-15-25/h1,3-5,8-11,14-17,24,26-28H,2,6-7,12-13,18-22H2,(H,34,40)(H,35,42)(H,36,38)(H,37,41)/b17-16+/t26-,27-,28-/m0/s1
PDB

GoogleScholar
UniChem
Article
PubMed
n/an/a 180n/an/an/an/an/an/a



University of Lubeck



Assay Description
A fluorescent substrate harboring the cleavage site (indicated by the arrow, ↓) of SARS-CoV-2 Mpro(Dabcyl-KTSAVLQ↓SGFRKM-E(Edans)-NH2; GL...


Science 368: 409-412 (2020)


Article DOI: 10.1126/science.abb3405
BindingDB Entry DOI: 10.7270/Q2CN7689
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Severe acute respiratory syndrome coronavirus 2)
BDBM420295
PNG
(alpha-ketoamide inhibitor 13b | med.21724, Compoun...)
Show SMILES CC(C)(C)OC(=O)Nc1cccn([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)c1=O
Show InChI InChI=1S/C31H39N5O7/c1-31(2,3)43-30(42)35-22-10-7-15-36(29(22)41)24(16-19-11-12-19)27(39)34-23(17-21-13-14-32-26(21)38)25(37)28(40)33-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-24H,11-14,16-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)(H,35,42)/t21-,23-,24-/m0/s1
PDB

GoogleScholar
UniChem
Article
PubMed
n/an/a 670n/an/an/an/an/an/a



University of Lubeck



Assay Description
A fluorescent substrate harboring the cleavage site (indicated by the arrow, ↓) of SARS-CoV-2 Mpro(Dabcyl-KTSAVLQ↓SGFRKM-E(Edans)-NH2; GL...


Science 368: 409-412 (2020)


Article DOI: 10.1126/science.abb3405
BindingDB Entry DOI: 10.7270/Q2CN7689
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Severe acute respiratory syndrome coronavirus 2)
BDBM420293
PNG
(alpha-ketoamide inhibitor 13a)
Show SMILES CC(C)(C)OC(=O)Nc1cccn([C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NC2CC2)c1=O
Show InChI InChI=1S/C30H43N5O7/c1-30(2,3)42-29(41)34-21-10-7-15-35(28(21)40)23(16-18-8-5-4-6-9-18)26(38)33-22(17-19-13-14-31-25(19)37)24(36)27(39)32-20-11-12-20/h7,10,15,18-20,22-23H,4-6,8-9,11-14,16-17H2,1-3H3,(H,31,37)(H,32,39)(H,33,38)(H,34,41)/t19-,22-,23-/m0/s1
PDB

GoogleScholar
UniChem
Article
PubMed
n/an/a 2.39E+3n/an/an/an/an/an/a



University of Lubeck



Assay Description
A fluorescent substrate harboring the cleavage site (indicated by the arrow, ↓) of SARS-CoV-2 Mpro(Dabcyl-KTSAVLQ↓SGFRKM-E(Edans)-NH2; GL...


Science 368: 409-412 (2020)


Article DOI: 10.1126/science.abb3405
BindingDB Entry DOI: 10.7270/Q2CN7689
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%