BDBM476948 SARS-CoV-2 3CLpro Inhibitors 2k::SARS-CoV-2 3CLpro Inhibitors 2l

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

InChI Key: InChIKey=LZAUVQWXLSHGJJ-WDWFEWGPSA-N

Data: 3 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 3 hits for monomerid = 476948   

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)	BDBM476948 (SARS-CoV-2 3CLpro Inhibitors 2k | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C=O |r,TLB:9:10:13:17.16.15,THB:15:14:11:17.16.18,15:16:11:13.14.19,18:16:13:11.19.10,18:10:13:17.16.15| Show InChI InChI=1S/C25H39N3O5/c1-15(2)5-21(23(31)27-20(13-29)9-19-3-4-26-22(19)30)28-24(32)33-14-25-10-16-6-17(11-25)8-18(7-16)12-25/h13,15-21H,3-12,14H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t16?,17?,18?,19?,20?,21-,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	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...)	BDBM476948 (SARS-CoV-2 3CLpro Inhibitors 2k | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C=O |r,TLB:9:10:13:17.16.15,THB:15:14:11:17.16.18,15:16:11:13.14.19,18:16:13:11.19.10,18:10:13:17.16.15| Show InChI InChI=1S/C25H39N3O5/c1-15(2)5-21(23(31)27-20(13-29)9-19-3-4-26-22(19)30)28-24(32)33-14-25-10-16-6-17(11-25)8-18(7-16)12-25/h13,15-21H,3-12,14H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t16?,17?,18?,19?,20?,21-,25?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	55	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)	BDBM476948 (SARS-CoV-2 3CLpro Inhibitors 2k | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C=O |r,TLB:9:10:13:17.16.15,THB:15:14:11:17.16.18,15:16:11:13.14.19,18:16:13:11.19.10,18:10:13:17.16.15| Show InChI InChI=1S/C25H39N3O5/c1-15(2)5-21(23(31)27-20(13-29)9-19-3-4-26-22(19)30)28-24(32)33-14-25-10-16-6-17(11-25)8-18(7-16)12-25/h13,15-21H,3-12,14H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t16?,17?,18?,19?,20?,21-,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	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