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BDBM50172103 CHEMBL3808672

SMILES: Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NCCC(C)(C)C)cc2c1

InChI Key: InChIKey=XKCSLMBNFSFIEK-UHFFFAOYSA-N

Data: 1 IC50  1 Kd

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 = 50172103   
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))
BDBM50172103
PNG
(CHEMBL3808672)
Show SMILES Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NCCC(C)(C)C)cc2c1
Show InChI InChI=1S/C25H31N3O/c1-17-7-5-6-8-21(17)18-9-11-22-20(15-18)16-19(24(26)28-22)10-12-23(29)27-14-13-25(2,3)4/h5-9,11,15-16H,10,12-14H2,1-4H3,(H2,26,28)(H,27,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/an/a 140n/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 (unknown origin) by surface plasmon resonance spectroscopic analysis


J Med Chem 59: 3732-49 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01917
BindingDB Entry DOI: 10.7270/Q2RF5WXP
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50172103
PNG
(CHEMBL3808672)
Show SMILES Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NCCC(C)(C)C)cc2c1
Show InChI InChI=1S/C25H31N3O/c1-17-7-5-6-8-21(17)18-9-11-22-20(15-18)16-19(24(26)28-22)10-12-23(29)27-14-13-25(2,3)4/h5-9,11,15-16H,10,12-14H2,1-4H3,(H2,26,28)(H,27,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 510n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Cathepsin D (unknown origin) by fluorescence assay


J Med Chem 59: 3732-49 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01917
BindingDB Entry DOI: 10.7270/Q2RF5WXP
More data for this
Ligand-Target Pair