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BDBM50432505 CHEMBL2349613

SMILES: CN1C(N)=NC2(CC(C)(C)Oc3ccc(cc23)-c2cccc(c2)C#N)C1=O

InChI Key: InChIKey=LASIJFPKQNWUQE-UHFFFAOYSA-N

Data: 2 IC50  1 EC50

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 = 50432505   
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))
BDBM50432505
PNG
(CHEMBL2349613)
Show SMILES CN1C(N)=NC2(CC(C)(C)Oc3ccc(cc23)-c2cccc(c2)C#N)C1=O
Show InChI InChI=1S/C21H20N4O2/c1-20(2)12-21(18(26)25(3)19(23)24-21)16-10-15(7-8-17(16)27-20)14-6-4-5-13(9-14)11-22/h4-10H,12H2,1-3H3,(H2,23,24)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 94n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)

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


(Homo sapiens (human))
BDBM50432505
PNG
(CHEMBL2349613)
Show SMILES CN1C(N)=NC2(CC(C)(C)Oc3ccc(cc23)-c2cccc(c2)C#N)C1=O
Show InChI InChI=1S/C21H20N4O2/c1-20(2)12-21(18(26)25(3)19(23)24-21)16-10-15(7-8-17(16)27-20)14-6-4-5-13(9-14)11-22/h4-10H,12H2,1-3H3,(H2,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 1.18E+3n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay


J Med Chem 56: 3379-403 (2013)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432505
PNG
(CHEMBL2349613)
Show SMILES CN1C(N)=NC2(CC(C)(C)Oc3ccc(cc23)-c2cccc(c2)C#N)C1=O
Show InChI InChI=1S/C21H20N4O2/c1-20(2)12-21(18(26)25(3)19(23)24-21)16-10-15(7-8-17(16)27-20)14-6-4-5-13(9-14)11-22/h4-10H,12H2,1-3H3,(H2,23,24)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

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



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay


J Med Chem 56: 3379-403 (2013)

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