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BDBM50036574 CHEMBL3354250

SMILES: CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@H](C2)NC2CCCC2)C1=O

InChI Key: InChIKey=NOZCXTAZEGFFAQ-XZDHIHRUSA-N

Data: 2 KI

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50036574   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM50036574
PNG
(CHEMBL3354250)
Show SMILES CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@H](C2)NC2CCCC2)C1=O
Show InChI InChI=1S/C24H42N4O/c1-28-22(29)24(27-23(28)25,15-14-18-8-3-2-4-9-18)17-19-10-7-13-21(16-19)26-20-11-5-6-12-20/h18-21,26H,2-17H2,1H3,(H2,25,27)/t19-,21+,24+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
430n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin D


(Homo sapiens (human))
BDBM50036574
PNG
(CHEMBL3354250)
Show SMILES CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@H](C2)NC2CCCC2)C1=O
Show InChI InChI=1S/C24H42N4O/c1-28-22(29)24(27-23(28)25,15-14-18-8-3-2-4-9-18)17-19-10-7-13-21(16-19)26-20-11-5-6-12-20/h18-21,26H,2-17H2,1H3,(H2,25,27)/t19-,21+,24+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cathepsin-D (unknown origin)


Bioorg Med Chem Lett 24: 5455-9 (2015)

More data for this
Ligand-Target Pair