BDBM476969 SARS-CoV-2 3CLP and CoV inhibitor 15i

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)c1ccccn1

InChI Key: InChIKey=PFYSTXWNQVFKTC-IGKWTDBASA-N

Data: 1 IC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 476969   

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)	BDBM476969 (SARS-CoV-2 3CLP and CoV inhibitor 15i) 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)c1ccccn1 Show InChI InChI=1S/C31H37N5O7/c1-18(2)14-24(36-30(40)25-16-20-21(34-25)10-6-11-27(20)42-3)29(39)35-23(15-19-8-7-13-33-28(19)38)26(37)17-43-31(41)22-9-4-5-12-32-22/h4-6,9-12,16,18-19,23-24,34H,7-8,13-15,17H2,1-3H3,(H,33,38)(H,35,39)(H,36,40)/t19-,23-,24-/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	126	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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