BDBM50274090 4-({(S)-2-[(3S,4S)-4-[(S)-2-((S)-2-tert-Butoxycarbonylamino-3-methyl-butyrylamino)-4-methylsulfanyl-butyrylamino]-5-(3,5-difluoro-phenoxy)-3-hydroxy-pentanoylamino]-3-methyl-butyrylamino}-methyl)-benzoic acid methyl ester::CHEMBL448501

SMILES: COC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](COc2cc(F)cc(F)c2)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)cc1

InChI Key: InChIKey=JRIIEYUXFNKBIY-SFRFHSQUSA-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 = 50274090   

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))	BDBM50274090 (4-({(S)-2-[(3S,4S)-4-[(S)-2-((S)-2-tert-Butoxycarb...) Show SMILES COC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](COc2cc(F)cc(F)c2)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)cc1 |r| Show InChI InChI=1S/C40H57F2N5O10S/c1-22(2)33(36(51)43-20-24-10-12-25(13-11-24)38(53)55-8)46-32(49)19-31(48)30(21-56-28-17-26(41)16-27(42)18-28)45-35(50)29(14-15-58-9)44-37(52)34(23(3)4)47-39(54)57-40(5,6)7/h10-13,16-18,22-23,29-31,33-34,48H,14-15,19-21H2,1-9H3,(H,43,51)(H,44,52)(H,45,50)(H,46,49)(H,47,54)/t29-,30-,31-,33-,34-/m0/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	15	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))	BDBM50274090 (4-({(S)-2-[(3S,4S)-4-[(S)-2-((S)-2-tert-Butoxycarb...) Show SMILES COC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](COc2cc(F)cc(F)c2)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)cc1 |r| Show InChI InChI=1S/C40H57F2N5O10S/c1-22(2)33(36(51)43-20-24-10-12-25(13-11-24)38(53)55-8)46-32(49)19-31(48)30(21-56-28-17-26(41)16-27(42)18-28)45-35(50)29(14-15-58-9)44-37(52)34(23(3)4)47-39(54)57-40(5,6)7/h10-13,16-18,22-23,29-31,33-34,48H,14-15,19-21H2,1-9H3,(H,43,51)(H,44,52)(H,45,50)(H,46,49)(H,47,54)/t29-,30-,31-,33-,34-/m0/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	>1.00E+4	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