BDBM26502 3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)butan-2-yl]benzamide::BMCL181022 Compound 7::BMCL193664 Compound 24::BMCL193664 Compound 9::BMCL193669 Compound 8::sultam hydroxyethylamine (HEA) derivative, 1
SMILES: CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCCS1(=O)=O
InChI Key: InChIKey=GPMRAYXRPZKTFK-URLMMPGGSA-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)) | BDBM26502![]() (3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 3 | 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) | ||||||||||||
Cathepsin D (Homo sapiens (Human)) | BDBM26502![]() (3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 6.76E+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 | |||||||||||||
Cathepsin D (Homo sapiens (Human)) | BDBM26502![]() (3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 3.90E+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)) | BDBM26502![]() (3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 3 | 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 18: 1022-6 (2008) Article DOI: 10.1016/j.bmcl.2007.12.020 BindingDB Entry DOI: 10.7270/Q2MC8XBP | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Beta-secretase 2 (Homo sapiens (Human)) | BDBM26502![]() (3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 1.43E+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 18: 1022-6 (2008) Article DOI: 10.1016/j.bmcl.2007.12.020 BindingDB Entry DOI: 10.7270/Q2MC8XBP | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cathepsin D (Homo sapiens (Human)) | BDBM26502![]() (3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 3.90E+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 18: 1022-6 (2008) Article DOI: 10.1016/j.bmcl.2007.12.020 BindingDB Entry DOI: 10.7270/Q2MC8XBP | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-secretase 1 (Homo sapiens (Human)) | BDBM26502![]() (3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 5 | 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: 3664-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.165 BindingDB Entry DOI: 10.7270/Q2F18X23 | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Beta-secretase 2 (Homo sapiens (Human)) | BDBM26502![]() (3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 1.16E+3 | 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: 3664-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.165 BindingDB Entry DOI: 10.7270/Q2F18X23 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cathepsin D (Homo sapiens (Human)) | BDBM26502![]() (3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 3.57E+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: 3664-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.165 BindingDB Entry DOI: 10.7270/Q2F18X23 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-secretase 1 (Homo sapiens (Human)) | BDBM26502![]() (3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 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: 3664-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.165 BindingDB Entry DOI: 10.7270/Q2F18X23 | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Beta-secretase 2 (Homo sapiens (Human)) | BDBM26502![]() (3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 1.41E+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: 3664-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.165 BindingDB Entry DOI: 10.7270/Q2F18X23 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cathepsin D (Homo sapiens (Human)) | BDBM26502![]() (3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 3.89E+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: 3664-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.165 BindingDB Entry DOI: 10.7270/Q2F18X23 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-secretase 1 (Homo sapiens (Human)) | BDBM26502![]() (3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 7 | 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) | ||||||||||||
Beta-secretase 2 (Homo sapiens (Human)) | BDBM26502![]() (3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 4.26E+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 2 (Homo sapiens (Human)) | BDBM26502![]() (3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 1.43E+3 | 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 |