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BDBM50129286 CHEMBL3627967

SMILES: CC(=O)Nc1c(Cl)cc(CN\C(N)=N\C(=O)[C@@H]2CCCN2c2ccc(F)cc2)cc1Cl

InChI Key: InChIKey=VLUDMIQMJKXOMK-LGWFVXIRNA-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 = 50129286   
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))
BDBM50129286
PNG
(CHEMBL3627967)
Show SMILES CC(=O)Nc1c(Cl)cc(CN\C(N)=N\C(=O)[C@@H]2CCCN2c2ccc(F)cc2)cc1Cl |r|
Show InChI InChI=1/C21H22Cl2FN5O2/c1-12(30)27-19-16(22)9-13(10-17(19)23)11-26-21(25)28-20(31)18-3-2-8-29(18)15-6-4-14(24)5-7-15/h4-7,9-10,18H,2-3,8,11H2,1H3,(H,27,30)(H3,25,26,28,31)/t18-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
450n/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))
BDBM50129286
PNG
(CHEMBL3627967)
Show SMILES CC(=O)Nc1c(Cl)cc(CN\C(N)=N\C(=O)[C@@H]2CCCN2c2ccc(F)cc2)cc1Cl |r|
Show InChI InChI=1/C21H22Cl2FN5O2/c1-12(30)27-19-16(22)9-13(10-17(19)23)11-26-21(25)28-20(31)18-3-2-8-29(18)15-6-4-14(24)5-7-15/h4-7,9-10,18H,2-3,8,11H2,1H3,(H,27,30)(H3,25,26,28,31)/t18-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
7.20E+3n/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