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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM525159'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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 |r|
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00136
BindingDB Entry DOI: 10.7270/Q28056N0
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 |r|
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
WIPO WO2022043374
n/an/a 8n/an/an/an/an/an/a


TBA

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...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SF30BV
More data for this
Ligand-Target Pair