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BDBM476942 SARS-CoV-2 3CLpro Inhibitors 2h

SMILES: CC(C)C[C@H](NC(=O)OC1CC2CCC(C1)N2C(=O)OCc1ccccc1)C(=O)NC(CC1CCNC1=O)C=O

InChI Key: InChIKey=XEJUYBJCYVOVBW-MPILJKFISA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 476942   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Replicase polyprotein 1ab


(2019-nCoV)		BDBM476942
PNG
(SARS-CoV-2 3CLpro Inhibitors 2h)
Show SMILES CC(C)C[C@H](NC(=O)OC1CC2CCC(C1)N2C(=O)OCc1ccccc1)C(=O)NC(CC1CCNC1=O)C=O |r,THB:8:9:16:12.13|
Show InChI InChI=1S/C29H40N4O7/c1-18(2)12-25(27(36)31-21(16-34)13-20-10-11-30-26(20)35)32-28(37)40-24-14-22-8-9-23(15-24)33(22)29(38)39-17-19-6-4-3-5-7-19/h3-7,16,18,20-25H,8-15,17H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)/t20?,21?,22?,23?,24?,25-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
UniChem
PubMed
n/an/a 390n/an/an/an/an/an/a



Wichita State University



Assay Description
Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...

J Med Chem 64: 10047-10058 (2021)

More data for this
Ligand-Target Pair