BDBM476954 SARS-CoV-2 3CLpro Inhibitors 2n::SARS-CoV-2 3CLpro Inhibitors 2o

SMILES: CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(O)(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C=O

InChI Key: InChIKey=HCMUAXJAEVVGND-IEQGYVEBSA-N

Data: 2 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 2 hits for monomerid = 476954   

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)	BDBM476954 (SARS-CoV-2 3CLpro Inhibitors 2n | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(O)(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C=O |r,TLB:20:10:18:15.13.14,THB:9:10:18:15.13.14,11:12:15:19.10.20,11:10:15:18.12.13,20:14:18:19.10.11| Show InChI InChI=1S/C25H39N3O6/c1-15(2)5-20(22(31)27-19(12-29)7-18-3-4-26-21(18)30)28-23(32)34-14-24-8-16-6-17(9-24)11-25(33,10-16)13-24/h12,15-20,33H,3-11,13-14H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t16?,17?,18?,19?,20-,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	740	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
Replicase polyprotein 1ab (2019-nCoV)	BDBM476954 (SARS-CoV-2 3CLpro Inhibitors 2n | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(O)(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C=O |r,TLB:20:10:18:15.13.14,THB:9:10:18:15.13.14,11:12:15:19.10.20,11:10:15:18.12.13,20:14:18:19.10.11| Show InChI InChI=1S/C25H39N3O6/c1-15(2)5-20(22(31)27-19(12-29)7-18-3-4-26-21(18)30)28-23(32)34-14-24-8-16-6-17(9-24)11-25(33,10-16)13-24/h12,15-20,33H,3-11,13-14H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t16?,17?,18?,19?,20-,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	820	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