BDBM476945 SARS-CoV-2 3CLpro Inhibitors 3i::SARS-CoV-2 3CLpro Inhibitors 3j

SMILES: CCCCCC12CCC(COC(=O)N[C@@H](CC(C)C)C(=O)NC(CC3CCNC3=O)C(O)S([O-])(=O)=O)(CC1)CC2

InChI Key: InChIKey=MADFDBAXBFAOMQ-YHSPCDQASA-M

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 = 476945   

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)	BDBM476945 (SARS-CoV-2 3CLpro Inhibitors 3i | SARS-CoV-2 3CLpr...) Show SMILES CCCCCC12CCC(COC(=O)N[C@@H](CC(C)C)C(=O)NC(CC3CCNC3=O)C(O)S([O-])(=O)=O)(CC1)CC2 |r| Show InChI InChI=1S/C28H49N3O8S/c1-4-5-6-8-27-9-12-28(13-10-27,14-11-27)18-39-26(35)31-21(16-19(2)3)24(33)30-22(25(34)40(36,37)38)17-20-7-15-29-23(20)32/h19-22,25,34H,4-18H2,1-3H3,(H,29,32)(H,30,33)(H,31,35)(H,36,37,38)/p-1/t20?,21-,22?,25?,27?,28?/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	310	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)	BDBM476945 (SARS-CoV-2 3CLpro Inhibitors 3i | SARS-CoV-2 3CLpr...) Show SMILES CCCCCC12CCC(COC(=O)N[C@@H](CC(C)C)C(=O)NC(CC3CCNC3=O)C(O)S([O-])(=O)=O)(CC1)CC2 |r| Show InChI InChI=1S/C28H49N3O8S/c1-4-5-6-8-27-9-12-28(13-10-27,14-11-27)18-39-26(35)31-21(16-19(2)3)24(33)30-22(25(34)40(36,37)38)17-20-7-15-29-23(20)32/h19-22,25,34H,4-18H2,1-3H3,(H,29,32)(H,30,33)(H,31,35)(H,36,37,38)/p-1/t20?,21-,22?,25?,27?,28?/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	300	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