BDBM476966 SARS-CoV-2 3CLP and CoV inhibitor 15f

SMILES: COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)c1ccccc1

InChI Key: InChIKey=MSRIXUCOJKCCJJ-TUSQITKMSA-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 = 476966   

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)	BDBM476966 (SARS-CoV-2 3CLP and CoV inhibitor 15f) Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)c1ccccc1 Show InChI InChI=1S/C32H38N4O7/c1-19(2)15-25(36-31(40)26-17-22-23(34-26)12-7-13-28(22)42-3)30(39)35-24(16-21-11-8-14-33-29(21)38)27(37)18-43-32(41)20-9-5-4-6-10-20/h4-7,9-10,12-13,17,19,21,24-25,34H,8,11,14-16,18H2,1-3H3,(H,33,38)(H,35,39)(H,36,40)/t21-,24-,25-/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	64	n/a	n/a	n/a	n/a	n/a	n/a
University of Alberta					Assay Description Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s...				J Med Chem (2021)
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