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BDBM50033403 CHEMBL3357661

SMILES: [H][C@]12OCCC[C@]1(C)Oc1ccc(cc1[C@@]21COC(N)=N1)-c1cccnc1F

InChI Key: InChIKey=DMNHLGOPJBTFQJ-IHPCNDPISA-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 = 50033403   
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))
BDBM50033403
PNG
(CHEMBL3357661)
Show SMILES C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(ccc1O2)-c1cccnc1F
Show InChI InChI=1S/C20H20FN3O3/c1-19-7-3-9-25-17(19)20(11-26-18(22)24-20)14-10-12(5-6-15(14)27-19)13-4-2-8-23-16(13)21/h2,4-6,8,10,17H,3,7,9,11H2,1H3,(H2,22,24)/t17-,19-,20-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 76n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50033403
PNG
(CHEMBL3357661)
Show SMILES C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(ccc1O2)-c1cccnc1F
Show InChI InChI=1S/C20H20FN3O3/c1-19-7-3-9-25-17(19)20(11-26-18(22)24-20)14-10-12(5-6-15(14)27-19)13-4-2-8-23-16(13)21/h2,4-6,8,10,17H,3,7,9,11H2,1H3,(H2,22,24)/t17-,19-,20-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 60n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin (B and K)


(Homo sapiens)
BDBM50033403
PNG
(CHEMBL3357661)
Show SMILES C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(ccc1O2)-c1cccnc1F
Show InChI InChI=1S/C20H20FN3O3/c1-19-7-3-9-25-17(19)20(11-26-18(22)24-20)14-10-12(5-6-15(14)27-19)13-4-2-8-23-16(13)21/h2,4-6,8,10,17H,3,7,9,11H2,1H3,(H2,22,24)/t17-,19-,20-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 3.30E+4n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D purified from human spleen after 1 hr by FRET assay


J Med Chem 57: 10112-29 (2014)

More data for this
Ligand-Target Pair