BDBM419131 3CLpro inhibitor 6j::3CLpro inhibitor 7j

SMILES: CC(C)C[C@@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@H](CC1CCNC1=O)C(O)S([O-])(=O)=O

InChI Key: InChIKey=BHZBRFONZANPNK-BWRBCVJASA-M

Data: 6 IC50  2 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 8 hits for monomerid = 419131   

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)	BDBM419131 (3CLpro inhibitor 6j | 3CLpro inhibitor 7j) Show SMILES CC(C)C[C@@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@H](CC1CCNC1=O)C(O)S([O-])(=O)=O Show InChI InChI=1S/C21H35F2N3O8S/c1-12(2)9-15(26-20(30)34-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)35(31,32)33)10-14-5-8-24-17(14)27/h12-16,19,29H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/p-1/t14?,15-,16-,19?/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	80	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))	BDBM419131 (3CLpro inhibitor 6j | 3CLpro inhibitor 7j) Show SMILES CC(C)C[C@@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@H](CC1CCNC1=O)C(O)S([O-])(=O)=O Show InChI InChI=1S/C21H35F2N3O8S/c1-12(2)9-15(26-20(30)34-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)35(31,32)33)10-14-5-8-24-17(14)27/h12-16,19,29H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/p-1/t14?,15-,16-,19?/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+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
Replicase polyprotein 1ab (2019-nCoV)	BDBM419131 (3CLpro inhibitor 6j | 3CLpro inhibitor 7j) Show SMILES CC(C)C[C@@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@H](CC1CCNC1=O)C(O)S([O-])(=O)=O Show InChI InChI=1S/C21H35F2N3O8S/c1-12(2)9-15(26-20(30)34-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)35(31,32)33)10-14-5-8-24-17(14)27/h12-16,19,29H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/p-1/t14?,15-,16-,19?/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	480	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
Replicase polyprotein 1ab (2019-nCoV)	BDBM419131 (3CLpro inhibitor 6j | 3CLpro inhibitor 7j) Show SMILES CC(C)C[C@@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@H](CC1CCNC1=O)C(O)S([O-])(=O)=O Show InChI InChI=1S/C21H35F2N3O8S/c1-12(2)9-15(26-20(30)34-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)35(31,32)33)10-14-5-8-24-17(14)27/h12-16,19,29H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/p-1/t14?,15-,16-,19?/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	n/a	n/a	800	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
Papain-like protease (PLpro) (Human SARS coronavirus (SARS-CoV))	BDBM419131 (3CLpro inhibitor 6j | 3CLpro inhibitor 7j) Show SMILES CC(C)C[C@@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@H](CC1CCNC1=O)C(O)S([O-])(=O)=O Show InChI InChI=1S/C21H35F2N3O8S/c1-12(2)9-15(26-20(30)34-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)35(31,32)33)10-14-5-8-24-17(14)27/h12-16,19,29H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/p-1/t14?,15-,16-,19?/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+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
Replicase polyprotein 1ab (2019-nCoV)	BDBM419131 (3CLpro inhibitor 6j | 3CLpro inhibitor 7j) Show SMILES CC(C)C[C@@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@H](CC1CCNC1=O)C(O)S([O-])(=O)=O Show InChI InChI=1S/C21H35F2N3O8S/c1-12(2)9-15(26-20(30)34-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)35(31,32)33)10-14-5-8-24-17(14)27/h12-16,19,29H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/p-1/t14?,15-,16-,19?/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	450	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)	BDBM419131 (3CLpro inhibitor 6j | 3CLpro inhibitor 7j) Show SMILES CC(C)C[C@@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@H](CC1CCNC1=O)C(O)S([O-])(=O)=O Show InChI InChI=1S/C21H35F2N3O8S/c1-12(2)9-15(26-20(30)34-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)35(31,32)33)10-14-5-8-24-17(14)27/h12-16,19,29H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/p-1/t14?,15-,16-,19?/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	40	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
3C-like proteinase (MERS-CoV)	BDBM419131 (3CLpro inhibitor 6j | 3CLpro inhibitor 7j) Show SMILES CC(C)C[C@@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@H](CC1CCNC1=O)C(O)S([O-])(=O)=O Show InChI InChI=1S/C21H35F2N3O8S/c1-12(2)9-15(26-20(30)34-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)35(31,32)33)10-14-5-8-24-17(14)27/h12-16,19,29H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/p-1/t14?,15-,16-,19?/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	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