Found 3 hits in this display Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kJ/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM335448
((3R,6S)-5-amino-3-(5-((3-(but- 2-yn-1-yloxy)-1,7-n...)Show SMILES CC#CCOc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](CF)(C4CC4)C(N)=N3)nccc2c1 |r,c:33| Show InChI InChI=1S/C26H26F2N6O3S/c1-3-4-9-37-19-10-16-7-8-30-23(21(16)31-13-19)33-18-11-20(22(28)32-12-18)25(2)15-38(35,36)26(14-27,17-5-6-17)24(29)34-25/h7-8,10-13,17H,5-6,9,14-15H2,1-2H3,(H2,29,34)(H,30,33)/t25-,26-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| US Patent
| 0.910 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a... |
US Patent US9732088 (2017)
BindingDB Entry DOI: 10.7270/Q2XD13S2 |
More data for this Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM335448
((3R,6S)-5-amino-3-(5-((3-(but- 2-yn-1-yloxy)-1,7-n...)Show SMILES CC#CCOc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](CF)(C4CC4)C(N)=N3)nccc2c1 |r,c:33| Show InChI InChI=1S/C26H26F2N6O3S/c1-3-4-9-37-19-10-16-7-8-30-23(21(16)31-13-19)33-18-11-20(22(28)32-12-18)25(2)15-38(35,36)26(14-27,17-5-6-17)24(29)34-25/h7-8,10-13,17H,5-6,9,14-15H2,1-2H3,(H2,29,34)(H,30,33)/t25-,26-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| US Patent
| 7.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC... |
US Patent US9732088 (2017)
BindingDB Entry DOI: 10.7270/Q2XD13S2 |
More data for this Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM335448
((3R,6S)-5-amino-3-(5-((3-(but- 2-yn-1-yloxy)-1,7-n...)Show SMILES CC#CCOc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](CF)(C4CC4)C(N)=N3)nccc2c1 |r,c:33| Show InChI InChI=1S/C26H26F2N6O3S/c1-3-4-9-37-19-10-16-7-8-30-23(21(16)31-13-19)33-18-11-20(22(28)32-12-18)25(2)15-38(35,36)26(14-27,17-5-6-17)24(29)34-25/h7-8,10-13,17H,5-6,9,14-15H2,1-2H3,(H2,29,34)(H,30,33)/t25-,26-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| US Patent
| 857 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As... |
US Patent US9732088 (2017)
BindingDB Entry DOI: 10.7270/Q2XD13S2 |
More data for this Ligand-Target Pair | |