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BDBM50397735 CHEMBL2181980

SMILES: O=C(OCc1ccc(cc1)C#N)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21

InChI Key: InChIKey=QVGGPTMZUCXDDT-ODFXZGDXNA-N

Data: 2 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 2 hits for monomerid = 50397735   
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))
BDBM50397735
PNG
(CHEMBL2181980)
Show SMILES O=C(OCc1ccc(cc1)C#N)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21 |r|
Show InChI InChI=1/C20H17N3O3/c21-10-13-5-7-14(8-6-13)11-26-18(24)17-9-20(12-22-17)15-3-1-2-4-16(15)23-19(20)25/h1-8,17,22H,9,11-12H2,(H,23,25)/t17-,20-/s2
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 7.00E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate after 30 mins by NMR analysis


J Med Chem 55: 9069-88 (2012)

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


(Homo sapiens (Human))
BDBM50397735
PNG
(CHEMBL2181980)
Show SMILES O=C(OCc1ccc(cc1)C#N)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21 |r|
Show InChI InChI=1/C20H17N3O3/c21-10-13-5-7-14(8-6-13)11-26-18(24)17-9-20(12-22-17)15-3-1-2-4-16(15)23-19(20)25/h1-8,17,22H,9,11-12H2,(H,23,25)/t17-,20-/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 1.22E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by TMB-ELISA


J Med Chem 55: 9069-88 (2012)

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