BDBM50274099 5-((S)-2-{(3S,4S)-5-(3,5-Difluoro-phenoxy)-3-hydroxy-4-[3-(methanesulfonyl-methyl-amino)-5-((R)-1-phenyl-ethylcarbamoyl)-benzoylamino]-pentanoylamino}-3-methylbutyrylamino)-isophthalic acid::CHEMBL500876

SMILES: CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O

InChI Key: InChIKey=XYKCBRCSBVZGIL-YGZSNBDOSA-N

Data: 1 KI  1 IC50

PDB links: 1 PDB ID matches this monomer.

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 = 50274099   

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))	BDBM50274099 (5-((S)-2-{(3S,4S)-5-(3,5-Difluoro-phenoxy)-3-hydro...) Show SMILES CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C42H45F2N5O12S/c1-22(2)37(40(54)46-31-13-27(41(55)56)12-28(14-31)42(57)58)48-36(51)20-35(50)34(21-61-33-18-29(43)17-30(44)19-33)47-39(53)26-11-25(15-32(16-26)49(4)62(5,59)60)38(52)45-23(3)24-9-7-6-8-10-24/h6-19,22-23,34-35,37,50H,20-21H2,1-5H3,(H,45,52)(H,46,54)(H,47,53)(H,48,51)(H,55,56)(H,57,58)/t23-,34+,35+,37+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	780	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))	BDBM50274099 (5-((S)-2-{(3S,4S)-5-(3,5-Difluoro-phenoxy)-3-hydro...) Show SMILES CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C42H45F2N5O12S/c1-22(2)37(40(54)46-31-13-27(41(55)56)12-28(14-31)42(57)58)48-36(51)20-35(50)34(21-61-33-18-29(43)17-30(44)19-33)47-39(53)26-11-25(15-32(16-26)49(4)62(5,59)60)38(52)45-23(3)24-9-7-6-8-10-24/h6-19,22-23,34-35,37,50H,20-21H2,1-5H3,(H,45,52)(H,46,54)(H,47,53)(H,48,51)(H,55,56)(H,57,58)/t23-,34+,35+,37+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	37	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				3D Structure (crystal)