BDBM50300187 CHEMBL573106::N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3,5-DIFLUORO-PHENOXYMETHYL)-2-HYDROXY-4-METHOXY-BUTYL]-5-(METHANESULFONYL-METHYL-AMINO)-N'-(1-PHENYLETHYL)-ISOPHTHALAMIDE::N1-((2S,3S,5R)-6-((S)-1-(benzylamino)-3-methyl-1-oxobutan-2-ylamino)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-oxohexan-2-yl)-5-(N-methylmethylsulfonamido)-N3-((R)-1-phenylethyl)isophthalamide
SMILES: CO[C@H](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)N[C@@H](C(C)C)C(=O)NCc1ccccc1
InChI Key: InChIKey=IEIHXPJWOSDLBU-VWMOWEEZSA-N
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Beta-secretase 1 (Homo sapiens (Human)) | BDBM50300187 (CHEMBL573106 | N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PR...) | 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 | <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stockholm University Curated by ChEMBL | Assay Description Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay | Bioorg Med Chem 18: 1711-23 (2010) Article DOI: 10.1016/j.bmc.2009.12.051 BindingDB Entry DOI: 10.7270/Q2JH3M8X | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Cathepsin D (Homo sapiens (Human)) | BDBM50300187 (CHEMBL573106 | N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PR...) | 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 | 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stockholm University Curated by ChEMBL | Assay Description Inhibition of human cathepsin D | Bioorg Med Chem 18: 1711-23 (2010) Article DOI: 10.1016/j.bmc.2009.12.051 BindingDB Entry DOI: 10.7270/Q2JH3M8X | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-secretase 1 (Homo sapiens (Human)) | BDBM50300187 (CHEMBL573106 | N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PR...) | 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 | 0.320 | n/a | n/a | n/a | n/a | n/a | n/a |
Stockholm University Curated by ChEMBL | Assay Description Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay | Eur J Med Chem 45: 542-54 (2010) Article DOI: 10.1016/j.ejmech.2009.10.041 BindingDB Entry DOI: 10.7270/Q2VM4C9P | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |