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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM476971'   
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)		BDBM476971
PNG
(SARS-CoV-2 3CLP and CoV inhibitor 15k)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)c1ccncc1
Show InChI InChI=1S/C31H37N5O7/c1-18(2)14-24(36-30(40)25-16-21-22(34-25)7-4-8-27(21)42-3)29(39)35-23(15-20-6-5-11-33-28(20)38)26(37)17-43-31(41)19-9-12-32-13-10-19/h4,7-10,12-13,16,18,20,23-24,34H,5-6,11,14-15,17H2,1-3H3,(H,33,38)(H,35,39)(H,36,40)/t20-,23-,24-/m0/s1
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 33n/an/an/an/an/an/a



University of Alberta



Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s...

J Med Chem (2021)


Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB
More data for this
Ligand-Target Pair