BDBM50274096 4-[((S)-2-{(3S,4S)-5-Benzyloxy-3-hydroxy-4-[3-(methanesulfonyl-methyl-amino)-5-((R)-1-phenyl-ethylcarbamoyl)-benzoylamino]-pentanoylamino}-3-methylbutyrylamino)-methyl]-benzoic acid::CHEMBL443909

SMILES: CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)NCc1ccc(cc1)C(O)=O

InChI Key: InChIKey=QJQRVBQEIVDUTB-WROLNVFFSA-N

Data: 1 KI  1 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 = 50274096   

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
Cathepsin D (Homo sapiens (Human))	BDBM50274096 (4-[((S)-2-{(3S,4S)-5-Benzyloxy-3-hydroxy-4-[3-(met...) Show SMILES CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)NCc1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C43H51N5O10S/c1-27(2)39(42(53)44-24-29-16-18-32(19-17-29)43(54)55)47-38(50)23-37(49)36(26-58-25-30-12-8-6-9-13-30)46-41(52)34-20-33(21-35(22-34)48(4)59(5,56)57)40(51)45-28(3)31-14-10-7-11-15-31/h6-22,27-28,36-37,39,49H,23-26H2,1-5H3,(H,44,53)(H,45,51)(H,46,52)(H,47,50)(H,54,55)/t28-,36+,37+,39+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Linköping University Curated by ChEMBL					Assay Description Inhibition of human cathepsin D				Bioorg Med Chem 16: 9471-86 (2008) Article DOI: 10.1016/j.bmc.2008.09.041 BindingDB Entry DOI: 10.7270/Q2VD6Z8Z
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50274096 (4-[((S)-2-{(3S,4S)-5-Benzyloxy-3-hydroxy-4-[3-(met...) Show SMILES CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)NCc1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C43H51N5O10S/c1-27(2)39(42(53)44-24-29-16-18-32(19-17-29)43(54)55)47-38(50)23-37(49)36(26-58-25-30-12-8-6-9-13-30)46-41(52)34-20-33(21-35(22-34)48(4)59(5,56)57)40(51)45-28(3)31-14-10-7-11-15-31/h6-22,27-28,36-37,39,49H,23-26H2,1-5H3,(H,44,53)(H,45,51)(H,46,52)(H,47,50)(H,54,55)/t28-,36+,37+,39+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Linköping University Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay				Bioorg Med Chem 16: 9471-86 (2008) Article DOI: 10.1016/j.bmc.2008.09.041 BindingDB Entry DOI: 10.7270/Q2VD6Z8Z
					More data for this Ligand-Target Pair