BDBM476940 SARS-CoV-2 3CLpro Inhibitors 2g

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

InChI Key: InChIKey=KQQWSEVGSMQFPA-KQMXEUTGSA-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 = 476940   

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)	BDBM476940 (SARS-CoV-2 3CLpro Inhibitors 2g) Show SMILES CC(C)C[C@H](NC(=O)OC1CC2CCC(C1)N2C(C)(C)C)C(=O)NC(CC1CCNC1=O)C=O |r,THB:8:9:16:12.13| Show InChI InChI=1S/C25H42N4O5/c1-15(2)10-21(23(32)27-17(14-30)11-16-8-9-26-22(16)31)28-24(33)34-20-12-18-6-7-19(13-20)29(18)25(3,4)5/h14-21H,6-13H2,1-5H3,(H,26,31)(H,27,32)(H,28,33)/t16?,17?,18?,19?,20?,21-/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	1.90E+3	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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