new BindingDB logo
myBDB logout

BDBM50129292 CHEMBL3628122

SMILES: CC(=O)Nc1c(Cl)cc(CN\C(N)=N\C(=O)C2C3CC3CN2c2ccccc2)cc1Cl

InChI Key: InChIKey=QLQBQRDFRJKVPY-UHFFFAOYNA-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 = 50129292   
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))
BDBM50129292
PNG
(CHEMBL3628122)
Show SMILES CC(=O)Nc1c(Cl)cc(CN\C(N)=N\C(=O)C2C3CC3CN2c2ccccc2)cc1Cl
Show InChI InChI=1/C22H23Cl2N5O2/c1-12(30)27-19-17(23)7-13(8-18(19)24)10-26-22(25)28-21(31)20-16-9-14(16)11-29(20)15-5-3-2-4-6-15/h2-8,14,16,20H,9-11H2,1H3,(H,27,30)(H3,25,26,28,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
100n/an/an/an/an/an/a5.0n/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting...


Bioorg Med Chem Lett 25: 5040-7 (2015)


BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50129292
PNG
(CHEMBL3628122)
Show SMILES CC(=O)Nc1c(Cl)cc(CN\C(N)=N\C(=O)C2C3CC3CN2c2ccccc2)cc1Cl
Show InChI InChI=1/C22H23Cl2N5O2/c1-12(30)27-19-17(23)7-13(8-18(19)24)10-26-22(25)28-21(31)20-16-9-14(16)11-29(20)15-5-3-2-4-6-15/h2-8,14,16,20H,9-11H2,1H3,(H,27,30)(H3,25,26,28,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
360n/an/an/an/an/an/a6.4n/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counti...


Bioorg Med Chem Lett 25: 5040-7 (2015)


BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair