BDBM50036581 CHEMBL3354247
SMILES: [H][C@]1(C[C@@]2(CCC3CCCCC3)NC(=N)N(C)C2=O)CCN(C1)C(=O)CC1CCCC1
InChI Key: InChIKey=ZROUWOKUKKGJPH-HYBUGGRVSA-N
Data: 2 KI
PDB links: 1 PDB ID matches this monomer.
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
Found 2 hits for monomerid = 50036581 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)) | BDBM50036581
 (CHEMBL3354247)Show SMILES CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCN(C2)C(=O)CC2CCCC2)C1=O Show InChI InChI=1S/C24H40N4O2/c1-27-22(30)24(26-23(27)25,13-11-18-7-3-2-4-8-18)16-20-12-14-28(17-20)21(29)15-19-9-5-6-10-19/h18-20H,2-17H2,1H3,(H2,25,26)/t20-,24-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD antibodypedia GoogleScholar
| CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| 640 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of purified human BACE1 by FRET assay |
Bioorg Med Chem Lett 24: 5455-9 (2015)
Article DOI: 10.1016/j.bmcl.2014.10.006 BindingDB Entry DOI: 10.7270/Q2RJ4M38 |
More data for this Ligand-Target Pair |  3D Structure (crystal) |
Cathepsin D
(Homo sapiens (Human)) | BDBM50036581
 (CHEMBL3354247)Show SMILES CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCN(C2)C(=O)CC2CCCC2)C1=O Show InChI InChI=1S/C24H40N4O2/c1-27-22(30)24(26-23(27)25,13-11-18-7-3-2-4-8-18)16-20-12-14-28(17-20)21(29)15-19-9-5-6-10-19/h18-20H,2-17H2,1H3,(H2,25,26)/t20-,24-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar
| CHEMBL PC cid PC sid PDB UniChem
Similars
| Article PubMed
| 6.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of cathepsin-D (unknown origin) |
Bioorg Med Chem Lett 24: 5455-9 (2015)
Article DOI: 10.1016/j.bmcl.2014.10.006 BindingDB Entry DOI: 10.7270/Q2RJ4M38 |
More data for this Ligand-Target Pair | |