Found 3 hits Enzyme Inhibition Constant Data 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
(388/392 = 99%)† (Homo sapiens (Human)) | BDBM50231688
 (CHEMBL252458 | N-((2S,3R)-4-(2,6-dimethylheptan-2-...)Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)CCCC(C)C)N1CCCC1=O Show InChI InChI=1S/C32H48N4O3/c1-6-33-26-19-25(20-27(21-26)36-17-11-15-30(36)38)31(39)35-28(18-24-13-8-7-9-14-24)29(37)22-34-32(4,5)16-10-12-23(2)3/h7-9,13-14,19-21,23,28-29,33-34,37H,6,10-12,15-18,22H2,1-5H3,(H,35,39)/t28-,29+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD antibodypedia GoogleScholar
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| MMDB PDB Article PubMed
| n/a | n/a | 33 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 1017-21 (2008)
Article DOI: 10.1016/j.bmcl.2007.12.019 BindingDB Entry DOI: 10.7270/Q2J67GP2 |
More data for this Ligand-Target Pair |  3D Structure (crystal) |
Beta-secretase 1
(388/392 = 99%)† (Homo sapiens (Human)) | BDBM50231688
 (CHEMBL252458 | N-((2S,3R)-4-(2,6-dimethylheptan-2-...)Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)CCCC(C)C)N1CCCC1=O Show InChI InChI=1S/C32H48N4O3/c1-6-33-26-19-25(20-27(21-26)36-17-11-15-30(36)38)31(39)35-28(18-24-13-8-7-9-14-24)29(37)22-34-32(4,5)16-10-12-23(2)3/h7-9,13-14,19-21,23,28-29,33-34,37H,6,10-12,15-18,22H2,1-5H3,(H,35,39)/t28-,29+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD antibodypedia GoogleScholar
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| MMDB PDB Article PubMed
| n/a | n/a | 210 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Inhibition of BACE1 assessed as beta amyloid 42 production by cell based assay |
Bioorg Med Chem Lett 18: 1017-21 (2008)
Article DOI: 10.1016/j.bmcl.2007.12.019 BindingDB Entry DOI: 10.7270/Q2J67GP2 |
More data for this Ligand-Target Pair |  3D Structure (crystal) |
Beta-secretase 1
(388/392 = 99%)† (Homo sapiens (Human)) | BDBM50231688
 (CHEMBL252458 | N-((2S,3R)-4-(2,6-dimethylheptan-2-...)Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)CCCC(C)C)N1CCCC1=O Show InChI InChI=1S/C32H48N4O3/c1-6-33-26-19-25(20-27(21-26)36-17-11-15-30(36)38)31(39)35-28(18-24-13-8-7-9-14-24)29(37)22-34-32(4,5)16-10-12-23(2)3/h7-9,13-14,19-21,23,28-29,33-34,37H,6,10-12,15-18,22H2,1-5H3,(H,35,39)/t28-,29+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD antibodypedia GoogleScholar
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| MMDB PDB Article PubMed
| n/a | n/a | 230 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Inhibition of BACE1 assessed as beta amyloid 40 production by cell based assay |
Bioorg Med Chem Lett 18: 1017-21 (2008)
Article DOI: 10.1016/j.bmcl.2007.12.019 BindingDB Entry DOI: 10.7270/Q2J67GP2 |
More data for this Ligand-Target Pair |  3D Structure (crystal) |