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PDB code 2VA5

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1

  (438/440 > 99%)
(Homo sapiens (Human))
BDBM50226445
PNG
(2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-...)
Show SMILES Nc1nc(CCc2ccc3cc[nH]c3c2)cc(=O)[nH]1
Show InChI InChI=1S/C14H14N4O/c15-14-17-11(8-13(19)18-14)4-2-9-1-3-10-5-6-16-12(10)7-9/h1,3,5-8,16H,2,4H2,(H3,15,17,18,19)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents


Similars

PDB
Article
PubMed
n/an/a 8.60E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by SPR assay


J Med Chem 50: 5912-25 (2007)

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

  (438/440 > 99%)
(Homo sapiens (Human))
BDBM50226445
PNG
(2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-...)
Show SMILES Nc1nc(CCc2ccc3cc[nH]c3c2)cc(=O)[nH]1
Show InChI InChI=1S/C14H14N4O/c15-14-17-11(8-13(19)18-14)4-2-9-1-3-10-5-6-16-12(10)7-9/h1,3,5-8,16H,2,4H2,(H3,15,17,18,19)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents


Similars

PDB
Article
PubMed
n/an/a 1.30E+5n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


J Med Chem 50: 5912-25 (2007)

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

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output