BDBM26503 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)butan-2-yl]-9-methyl-10,10-dioxo-10-thia-1,9-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4(13),5,7-tetraene-6-carboxamide::BMCL193669 Compound 9::tricyclic hydroxyethylamine (HEA) derivative, 8a
SMILES: CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
InChI Key: InChIKey=MSHYGGHZTGSTOG-LMSSTIIKSA-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)) | BDBM26503 (3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | n/a | n/a | 2 | n/a | n/a | n/a | n/a | 4.5 | 22 |
GSK | Assay Description Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e... | J Med Chem 51: 3313-7 (2008) Article DOI: 10.1021/jm800138h BindingDB Entry DOI: 10.7270/Q2XS5SQR | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Beta-secretase 2 (Homo sapiens (Human)) | BDBM26503 (3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 59 | n/a | n/a | n/a | n/a | 4.5 | 22 |
GSK | Assay Description Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e... | J Med Chem 51: 3313-7 (2008) Article DOI: 10.1021/jm800138h BindingDB Entry DOI: 10.7270/Q2XS5SQR | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cathepsin D (Homo sapiens (Human)) | BDBM26503 (3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 1.26E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GSK | Assay Description Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e... | J Med Chem 51: 3313-7 (2008) Article DOI: 10.1021/jm800138h BindingDB Entry DOI: 10.7270/Q2XS5SQR | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-secretase 1 (Homo sapiens (Human)) | BDBM26503 (3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | n/a | n/a | 2 | n/a | n/a | n/a | n/a | 4.5 | 22 |
GSK | Assay Description Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e... | Bioorg Med Chem Lett 19: 3669-73 (2009) Article DOI: 10.1016/j.bmcl.2009.03.150 BindingDB Entry DOI: 10.7270/Q29885BR | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Cathepsin D (Homo sapiens (Human)) | BDBM26503 (3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 1.26E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GSK | Assay Description Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e... | Bioorg Med Chem Lett 19: 3674-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.149 BindingDB Entry DOI: 10.7270/Q25H7DKK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cathepsin D (Homo sapiens (Human)) | BDBM26503 (3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 1.26E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GSK | Assay Description Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e... | Bioorg Med Chem Lett 19: 3669-73 (2009) Article DOI: 10.1016/j.bmcl.2009.03.150 BindingDB Entry DOI: 10.7270/Q29885BR | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-secretase 1 (Homo sapiens (Human)) | BDBM26503 (3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | n/a | n/a | 2 | n/a | n/a | n/a | n/a | 4.5 | 22 |
GSK | Assay Description Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e... | Bioorg Med Chem Lett 19: 3674-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.149 BindingDB Entry DOI: 10.7270/Q25H7DKK | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Beta-secretase 2 (Homo sapiens (Human)) | BDBM26503 (3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 59 | n/a | n/a | n/a | n/a | n/a | n/a |
GSK | Assay Description Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e... | Bioorg Med Chem Lett 19: 3674-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.149 BindingDB Entry DOI: 10.7270/Q25H7DKK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-secretase 2 (Homo sapiens (Human)) | BDBM26503 (3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 59 | n/a | n/a | n/a | n/a | n/a | n/a |
GSK | Assay Description Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e... | Bioorg Med Chem Lett 19: 3669-73 (2009) Article DOI: 10.1016/j.bmcl.2009.03.150 BindingDB Entry DOI: 10.7270/Q29885BR | |||||||||||
More data for this Ligand-Target Pair |