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BDBM50129283 CHEMBL3627964

SMILES: CC(=O)Nc1c(Cl)cc(CN\C(N)=N\C(=O)N[C@H]2CCCc3ccccc23)cc1Cl

InChI Key: InChIKey=HUJGZCRWHCDGCX-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 = 50129283   
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))
BDBM50129283
PNG
(CHEMBL3627964)
Show SMILES CC(=O)Nc1c(Cl)cc(CN\C(N)=N\C(=O)N[C@H]2CCCc3ccccc23)cc1Cl |r|
Show InChI InChI=1/C21H23Cl2N5O2/c1-12(29)26-19-16(22)9-13(10-17(19)23)11-25-20(24)28-21(30)27-18-8-4-6-14-5-2-3-7-15(14)18/h2-3,5,7,9-10,18H,4,6,8,11H2,1H3,(H,26,29)(H4,24,25,27,28,30)/t18-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents

PubMed
9.10E+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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50129283
PNG
(CHEMBL3627964)
Show SMILES CC(=O)Nc1c(Cl)cc(CN\C(N)=N\C(=O)N[C@H]2CCCc3ccccc23)cc1Cl |r|
Show InChI InChI=1/C21H23Cl2N5O2/c1-12(29)26-19-16(22)9-13(10-17(19)23)11-25-20(24)28-21(30)27-18-8-4-6-14-5-2-3-7-15(14)18/h2-3,5,7,9-10,18H,4,6,8,11H2,1H3,(H,26,29)(H4,24,25,27,28,30)/t18-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents

PubMed
1.30E+4n/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