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BDBM476943 SARS-CoV-2 3CLpro Inhibitors 3h

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

InChI Key: InChIKey=WXUXKYHKISGJIL-GXQHCZRGSA-M

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 476943   
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)		BDBM476943
PNG
(SARS-CoV-2 3CLpro Inhibitors 3h)
Show SMILES CC(C)C[C@H](NC(=O)OC1CC2CCC(C1)N2C(=O)OCc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O |r|
Show InChI InChI=1S/C29H42N4O10S/c1-17(2)12-23(26(35)31-24(27(36)44(39,40)41)13-19-10-11-30-25(19)34)32-28(37)43-22-14-20-8-9-21(15-22)33(20)29(38)42-16-18-6-4-3-5-7-18/h3-7,17,19-24,27,36H,8-16H2,1-2H3,(H,30,34)(H,31,35)(H,32,37)(H,39,40,41)/p-1/t19?,20?,21?,22?,23-,24?,27?/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 370n/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