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BDBM50033405 CHEMBL3357659

SMILES: [H][C@@]12OCCC[C@@]1(C)Oc1ccc(cc1[C@]21N=C(N)N(C)C1=O)-c1cccnc1F

InChI Key: InChIKey=RYCBSDWTFORSET-UIFIKXQLSA-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 = 50033405   
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))
BDBM50033405
PNG
(CHEMBL3357659)
Show SMILES CN1C(N)=N[C@@]2([C@@H]3OCCC[C@@]3(C)Oc3ccc(cc23)-c2cccnc2F)C1=O
Show InChI InChI=1S/C21H21FN4O3/c1-20-8-4-10-28-17(20)21(18(27)26(2)19(23)25-21)14-11-12(6-7-15(14)29-20)13-5-3-9-24-16(13)22/h3,5-7,9,11,17H,4,8,10H2,1-2H3,(H2,23,25)/t17-,20-,21+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 26n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50033405
PNG
(CHEMBL3357659)
Show SMILES CN1C(N)=N[C@@]2([C@@H]3OCCC[C@@]3(C)Oc3ccc(cc23)-c2cccnc2F)C1=O
Show InChI InChI=1S/C21H21FN4O3/c1-20-8-4-10-28-17(20)21(18(27)26(2)19(23)25-21)14-11-12(6-7-15(14)29-20)13-5-3-9-24-16(13)22/h3,5-7,9,11,17H,4,8,10H2,1-2H3,(H2,23,25)/t17-,20-,21+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 37n/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
Cathepsin (B and K)


(Homo sapiens)
BDBM50033405
PNG
(CHEMBL3357659)
Show SMILES CN1C(N)=N[C@@]2([C@@H]3OCCC[C@@]3(C)Oc3ccc(cc23)-c2cccnc2F)C1=O
Show InChI InChI=1S/C21H21FN4O3/c1-20-8-4-10-28-17(20)21(18(27)26(2)19(23)25-21)14-11-12(6-7-15(14)29-20)13-5-3-9-24-16(13)22/h3,5-7,9,11,17H,4,8,10H2,1-2H3,(H2,23,25)/t17-,20-,21+/m1/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 1.80E+3n/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