BDBM419123 3CLpro inhibitor 7a

SMILES: CC(C)C[C@@H](NC(=O)OC1CCCCC1)C(=O)N[C@H](CC1CCNC1=O)C=O

InChI Key: InChIKey=JAZGKZKQQSCVMM-HOSQGPGDSA-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 = 419123   

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
3C-like proteinase (MERS-CoV)	BDBM419123 (3CLpro inhibitor 7a) Show SMILES CC(C)C[C@@H](NC(=O)OC1CCCCC1)C(=O)N[C@H](CC1CCNC1=O)C=O Show InChI InChI=1S/C20H33N3O5/c1-13(2)10-17(23-20(27)28-16-6-4-3-5-7-16)19(26)22-15(12-24)11-14-8-9-21-18(14)25/h12-17H,3-11H2,1-2H3,(H,21,25)(H,22,26)(H,23,27)/t14?,15-,17-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description The expression and purification of the 3CLpro of MERS-CoV and SARS-CoV were performed by a standard method described previously by our lab (11, 19, 2...				Sci Transl Med 12: (2020) Article DOI: 10.1126/scitranslmed.abc5332 BindingDB Entry DOI: 10.7270/Q21J9D52
					More data for this Ligand-Target Pair
3C-like proteinase (MERS-CoV)	BDBM419123 (3CLpro inhibitor 7a) Show SMILES CC(C)C[C@@H](NC(=O)OC1CCCCC1)C(=O)N[C@H](CC1CCNC1=O)C=O Show InChI InChI=1S/C20H33N3O5/c1-13(2)10-17(23-20(27)28-16-6-4-3-5-7-16)19(26)22-15(12-24)11-14-8-9-21-18(14)25/h12-17H,3-11H2,1-2H3,(H,21,25)(H,22,26)(H,23,27)/t14?,15-,17-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	80	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Some compounds in the 6a to 6k and 7a to 7k series were also investigated for their antiviral activity against the replication of MERS-CoV, FIPV, or ...				Sci Transl Med 12: (2020) Article DOI: 10.1126/scitranslmed.abc5332 BindingDB Entry DOI: 10.7270/Q21J9D52
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM419123 (3CLpro inhibitor 7a) Show SMILES CC(C)C[C@@H](NC(=O)OC1CCCCC1)C(=O)N[C@H](CC1CCNC1=O)C=O Show InChI InChI=1S/C20H33N3O5/c1-13(2)10-17(23-20(27)28-16-6-4-3-5-7-16)19(26)22-15(12-24)11-14-8-9-21-18(14)25/h12-17H,3-11H2,1-2H3,(H,21,25)(H,22,26)(H,23,27)/t14?,15-,17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	650	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description The expression and purification of the 3CLpro of MERS-CoV and SARS-CoV were performed by a standard method described previously by our lab (11, 19, 2...				Sci Transl Med 12: (2020) Article DOI: 10.1126/scitranslmed.abc5332 BindingDB Entry DOI: 10.7270/Q21J9D52
					More data for this Ligand-Target Pair
Papain-like protease (PLpro) (Human SARS coronavirus (SARS-CoV))	BDBM419123 (3CLpro inhibitor 7a) Show SMILES CC(C)C[C@@H](NC(=O)OC1CCCCC1)C(=O)N[C@H](CC1CCNC1=O)C=O Show InChI InChI=1S/C20H33N3O5/c1-13(2)10-17(23-20(27)28-16-6-4-3-5-7-16)19(26)22-15(12-24)11-14-8-9-21-18(14)25/h12-17H,3-11H2,1-2H3,(H,21,25)(H,22,26)(H,23,27)/t14?,15-,17-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description The expression and purification of the 3CLpro of MERS-CoV and SARS-CoV were performed by a standard method described previously by our lab (11, 19, 2...				Sci Transl Med 12: (2020) Article DOI: 10.1126/scitranslmed.abc5332 BindingDB Entry DOI: 10.7270/Q21J9D52
					More data for this Ligand-Target Pair