BDBM50274094 4-[((S)-2-{(3S,4S)-3-Hydroxy-4-[3-(methanesulfonyl-methylamino)-5-((R)-1-phenyl-ethylcarbamoyl)-benzoyl-amino]-5-phenoxy-pentanoylamino}-3-methyl-butyrylamino)-methyl]-benzoic acid::CHEMBL444121

SMILES: CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1ccccc1)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=RRSQTXITGNXGOJ-AWMHAVFRSA-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 = 50274094   

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))	BDBM50274094 (4-[((S)-2-{(3S,4S)-3-Hydroxy-4-[3-(methanesulfonyl...) Show SMILES CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1ccccc1)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/C42H49N5O10S/c1-26(2)38(41(52)43-24-28-16-18-30(19-17-28)42(53)54)46-37(49)23-36(48)35(25-57-34-14-10-7-11-15-34)45-40(51)32-20-31(21-33(22-32)47(4)58(5,55)56)39(50)44-27(3)29-12-8-6-9-13-29/h6-22,26-27,35-36,38,48H,23-25H2,1-5H3,(H,43,52)(H,44,50)(H,45,51)(H,46,49)(H,53,54)/t27-,35+,36+,38+/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	360	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))	BDBM50274094 (4-[((S)-2-{(3S,4S)-3-Hydroxy-4-[3-(methanesulfonyl...) Show SMILES CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1ccccc1)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/C42H49N5O10S/c1-26(2)38(41(52)43-24-28-16-18-30(19-17-28)42(53)54)46-37(49)23-36(48)35(25-57-34-14-10-7-11-15-34)45-40(51)32-20-31(21-33(22-32)47(4)58(5,55)56)39(50)44-27(3)29-12-8-6-9-13-29/h6-22,26-27,35-36,38,48H,23-25H2,1-5H3,(H,43,52)(H,44,50)(H,45,51)(H,46,49)(H,53,54)/t27-,35+,36+,38+/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	14	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