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BDBM50359198 CHEMBL1923160

SMILES: CN1CC(N)=N[C@@](C)(C1=O)c1cccc(NC(=O)c2ccc(Cl)cn2)c1

InChI Key: InChIKey=MRYFMHAPTQCQLE-LGWFVXIRNA-N

Data: 3 IC50

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 3 hits for monomerid = 50359198   
Target
(Institution)
LigandTarget
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 (BACE)


(Homo sapiens (Human))
BDBM50359198
PNG
(CHEMBL1923160)
Show SMILES CN1CC(N)=N[C@@](C)(C1=O)c1cccc(NC(=O)c2ccc(Cl)cn2)c1 |r,c:4|
Show InChI InChI=1/C18H18ClN5O2/c1-18(17(26)24(2)10-15(20)23-18)11-4-3-5-13(8-11)22-16(25)14-7-6-12(19)9-21-14/h3-9H,10H2,1-2H3,(H2,20,23)(H,22,25)/t18-/s2
PDB
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PC sid
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AffyNet 
PDB
Article
PubMed
n/an/a 37n/an/an/an/an/an/a



Research Informatics& Integrative Genomics

Curated by ChEMBL


Assay Description
Inhibition of human BACE1-mediated amyloid beta TOT secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay


Bioorg Med Chem Lett 21: 7255-60 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50359198
PNG
(CHEMBL1923160)
Show SMILES CN1CC(N)=N[C@@](C)(C1=O)c1cccc(NC(=O)c2ccc(Cl)cn2)c1 |r,c:4|
Show InChI InChI=1/C18H18ClN5O2/c1-18(17(26)24(2)10-15(20)23-18)11-4-3-5-13(8-11)22-16(25)14-7-6-12(19)9-21-14/h3-9H,10H2,1-2H3,(H2,20,23)(H,22,25)/t18-/s2
PDB
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antibodypedia
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PC sid
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PDB
Article
PubMed
n/an/a 324n/an/an/an/an/an/a



Research Informatics& Integrative Genomics

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using fluorescent Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dnp)-OH peptide as substrate after 1 hr by spectr...


Bioorg Med Chem Lett 21: 7255-60 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50359198
PNG
(CHEMBL1923160)
Show SMILES CN1CC(N)=N[C@@](C)(C1=O)c1cccc(NC(=O)c2ccc(Cl)cn2)c1 |r,c:4|
Show InChI InChI=1/C18H18ClN5O2/c1-18(17(26)24(2)10-15(20)23-18)11-4-3-5-13(8-11)22-16(25)14-7-6-12(19)9-21-14/h3-9H,10H2,1-2H3,(H2,20,23)(H,22,25)/t18-/s2
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 36n/an/an/an/an/an/a



Research Informatics& Integrative Genomics

Curated by ChEMBL


Assay Description
Inhibition of human BACE1-mediated amyloid beta 42 secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay


Bioorg Med Chem Lett 21: 7255-60 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)