BDBM476936 SARS-CoV-2 3CLpro Inhibitors 2e

SMILES: CC(C)C[C@H](NC(=O)OCC1CC2CC1C=C2)C(=O)NC(CC1CCNC1=O)C=O

InChI Key: InChIKey=RPHGJUFZINUIBX-LUWCXRDKSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 476936   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Replicase polyprotein 1ab (2019-nCoV)	BDBM476936 (SARS-CoV-2 3CLpro Inhibitors 2e) Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CC1C=C2)C(=O)NC(CC1CCNC1=O)C=O |r,c:16,THB:9:10:15.16:13| Show InChI InChI=1S/C22H33N3O5/c1-13(2)7-19(21(28)24-18(11-26)10-16-5-6-23-20(16)27)25-22(29)30-12-17-9-14-3-4-15(17)8-14/h3-4,11,13-19H,5-10,12H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t14?,15?,16?,17?,18?,19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/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)
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