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BDBM50129293 CHEMBL3628124

SMILES: [H][C@@]12CCCN1c1ccc(OC\C=C\CNCC(=O)Nc3c(Cl)cc(CN\C(N)=N\C2=O)cc3Cl)cc1

InChI Key: InChIKey=QZVULTBRCJQMMO-AGAJULIQNA-N

Data: 2 KI  1 IC50  1 EC50

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 4 hits for monomerid = 50129293   
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))
BDBM50129293
PNG
(CHEMBL3628124)
Show SMILES [H][C@@]12CCCN1c1ccc(OC\C=C\CNCC(=O)Nc3c(Cl)cc(CN\C(N)=N\C2=O)cc3Cl)cc1 |r,t:13,29|
Show InChI InChI=1/C25H28Cl2N6O3/c26-19-12-16-13-20(27)23(19)31-22(34)15-29-9-1-2-11-36-18-7-5-17(6-8-18)33-10-3-4-21(33)24(35)32-25(28)30-14-16/h1-2,5-8,12-13,21,29H,3-4,9-11,14-15H2,(H,31,34)(H3,28,30,32,35)/b2-1+/t21-/s2
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KEGG

UniProtKB/SwissProt

B.MOAD
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PubMed
220n/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))
BDBM50129293
PNG
(CHEMBL3628124)
Show SMILES [H][C@@]12CCCN1c1ccc(OC\C=C\CNCC(=O)Nc3c(Cl)cc(CN\C(N)=N\C2=O)cc3Cl)cc1 |r,t:13,29|
Show InChI InChI=1/C25H28Cl2N6O3/c26-19-12-16-13-20(27)23(19)31-22(34)15-29-9-1-2-11-36-18-7-5-17(6-8-18)33-10-3-4-21(33)24(35)32-25(28)30-14-16/h1-2,5-8,12-13,21,29H,3-4,9-11,14-15H2,(H,31,34)(H3,28,30,32,35)/b2-1+/t21-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents

PubMed
1.50E+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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50129293
PNG
(CHEMBL3628124)
Show SMILES [H][C@@]12CCCN1c1ccc(OC\C=C\CNCC(=O)Nc3c(Cl)cc(CN\C(N)=N\C2=O)cc3Cl)cc1 |r,t:13,29|
Show InChI InChI=1/C25H28Cl2N6O3/c26-19-12-16-13-20(27)23(19)31-22(34)15-29-9-1-2-11-36-18-7-5-17(6-8-18)33-10-3-4-21(33)24(35)32-25(28)30-14-16/h1-2,5-8,12-13,21,29H,3-4,9-11,14-15H2,(H,31,34)(H3,28,30,32,35)/b2-1+/t21-/s2
PDB
MMDB

Reactome pathway
KEGG

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PubMed
n/an/a>1.30E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human ERG by thallium flux assay


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))
BDBM50129293
PNG
(CHEMBL3628124)
Show SMILES [H][C@@]12CCCN1c1ccc(OC\C=C\CNCC(=O)Nc3c(Cl)cc(CN\C(N)=N\C2=O)cc3Cl)cc1 |r,t:13,29|
Show InChI InChI=1/C25H28Cl2N6O3/c26-19-12-16-13-20(27)23(19)31-22(34)15-29-9-1-2-11-36-18-7-5-17(6-8-18)33-10-3-4-21(33)24(35)32-25(28)30-14-16/h1-2,5-8,12-13,21,29H,3-4,9-11,14-15H2,(H,31,34)(H3,28,30,32,35)/b2-1+/t21-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents

PubMed
n/an/an/an/a 880n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing APP695 Swedish mutant assessed as reduction of amyloid beta (1 to 40) production after overnight incub...


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


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