BDBM476928 SARS-CoV-2 3CLpro Inhibitors 2a::SARS-CoV-2 3CLpro Inhibitors 2b

SMILES: CC(C)C[C@H](NC(=O)OCC1CC2CCCC(C1)C2)C(=O)NC(CC1CCNC1=O)C=O

InChI Key: InChIKey=YHWWOAJOMPQXED-KQMXEUTGSA-N

Data: 3 IC50  1 EC50

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 4 hits for monomerid = 476928   

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)	BDBM476928 (SARS-CoV-2 3CLpro Inhibitors 2a | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CCCC(C1)C2)C(=O)NC(CC1CCNC1=O)C=O |r,TLB:9:10:18:13.14.15| Show InChI InChI=1S/C24H39N3O5/c1-15(2)8-21(23(30)26-20(13-28)12-19-6-7-25-22(19)29)27-24(31)32-14-18-10-16-4-3-5-17(9-16)11-18/h13,15-21H,3-12,14H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t16?,17?,18?,19?,20?,21-/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	180	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 (Middle East respiratory syndrome-related coronavir...)	BDBM476928 (SARS-CoV-2 3CLpro Inhibitors 2a | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CCCC(C1)C2)C(=O)NC(CC1CCNC1=O)C=O |r,TLB:9:10:18:13.14.15| Show InChI InChI=1S/C24H39N3O5/c1-15(2)8-21(23(30)26-20(13-28)12-19-6-7-25-22(19)29)27-24(31)32-14-18-10-16-4-3-5-17(9-16)11-18/h13,15-21H,3-12,14H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t16?,17?,18?,19?,20?,21-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	52	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)	BDBM476928 (SARS-CoV-2 3CLpro Inhibitors 2a | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CCCC(C1)C2)C(=O)NC(CC1CCNC1=O)C=O |r,TLB:9:10:18:13.14.15| Show InChI InChI=1S/C24H39N3O5/c1-15(2)8-21(23(30)26-20(13-28)12-19-6-7-25-22(19)29)27-24(31)32-14-18-10-16-4-3-5-17(9-16)11-18/h13,15-21H,3-12,14H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t16?,17?,18?,19?,20?,21-/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	n/a	n/a	35	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Compounds 2a and 3a were investigated for their antiviral activity against the replication of SARS-CoV-2. Briefly, confluent Vero E6 cells were inocu...				J Med Chem 64: 10047-10058 (2021)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476928 (SARS-CoV-2 3CLpro Inhibitors 2a | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CCCC(C1)C2)C(=O)NC(CC1CCNC1=O)C=O |r,TLB:9:10:18:13.14.15| Show InChI InChI=1S/C24H39N3O5/c1-15(2)8-21(23(30)26-20(13-28)12-19-6-7-25-22(19)29)27-24(31)32-14-18-10-16-4-3-5-17(9-16)11-18/h13,15-21H,3-12,14H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t16?,17?,18?,19?,20?,21-/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	290	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