BDBM476941 SARS-CoV-2 3CLpro Inhibitors 3g

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

InChI Key: InChIKey=KTXUAJOOEBUZFG-ZRGRQNGMSA-M

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 = 476941   

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)	BDBM476941 (SARS-CoV-2 3CLpro Inhibitors 3g) Show SMILES CC(C)C[C@H](NC(=O)OC1CC2CCC(C1)N2C(C)(C)C)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O |r| Show InChI InChI=1S/C25H44N4O8S/c1-14(2)10-19(22(31)27-20(23(32)38(34,35)36)11-15-8-9-26-21(15)30)28-24(33)37-18-12-16-6-7-17(13-18)29(16)25(3,4)5/h14-20,23,32H,6-13H2,1-5H3,(H,26,30)(H,27,31)(H,28,33)(H,34,35,36)/p-1/t15?,16?,17?,18?,19-,20?,23?/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	1.71E+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)
					More data for this Ligand-Target Pair