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BDBM50036596 CHEMBL3354260

SMILES: CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@H](C2)NC(=O)Nc2ccc(cc2)C#N)C1=O

InChI Key: InChIKey=MTAOBKNJXVKHMS-AEMSIKOMNA-N

Data: 2 KI

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 = 50036596   
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))
BDBM50036596
PNG
(CHEMBL3354260)
Show SMILES CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@H](C2)NC(=O)Nc2ccc(cc2)C#N)C1=O |r|
Show InChI InChI=1/C27H38N6O2/c1-33-24(34)27(32-25(33)29,15-14-19-6-3-2-4-7-19)17-21-8-5-9-23(16-21)31-26(35)30-22-12-10-20(18-28)11-13-22/h10-13,19,21,23H,2-9,14-17H2,1H3,(H2,29,32)(H2,30,31,35)/t21-,23+,27+/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3n/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)


Article DOI: 10.1016/j.bmcl.2014.10.006
BindingDB Entry DOI: 10.7270/Q2RJ4M38
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50036596
PNG
(CHEMBL3354260)
Show SMILES CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@H](C2)NC(=O)Nc2ccc(cc2)C#N)C1=O |r|
Show InChI InChI=1/C27H38N6O2/c1-33-24(34)27(32-25(33)29,15-14-19-6-3-2-4-7-19)17-21-8-5-9-23(16-21)31-26(35)30-22-12-10-20(18-28)11-13-22/h10-13,19,21,23H,2-9,14-17H2,1H3,(H2,29,32)(H2,30,31,35)/t21-,23+,27+/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
6.90E+3n/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)


Article DOI: 10.1016/j.bmcl.2014.10.006
BindingDB Entry DOI: 10.7270/Q2RJ4M38
More data for this
Ligand-Target Pair