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PDB code 3VEU

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

  (400/400 = 100%)
(Homo sapiens (Human))
BDBM50386524
PNG
(CHEMBL2047887)
Show SMILES CCCN1CCC[C@@]11CCN([C@@H](C)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(c2)C(C)C)C1=O
Show InChI InChI=1S/C33H48N4O3/c1-5-17-36-18-10-15-33(36)16-19-37(32(33)40)25(4)31(39)35-29(21-26-11-7-6-8-12-26)30(38)23-34-22-27-13-9-14-28(20-27)24(2)3/h6-9,11-14,20,24-25,29-30,34,38H,5,10,15-19,21-23H2,1-4H3,(H,35,39)/t25-,29-,30+,33-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 mediated amyloid beta 40 release in human HEK293 cells


J Med Chem 55: 3364-86 (2012)

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

  (400/400 = 100%)
(Homo sapiens (Human))
BDBM50386524
PNG
(CHEMBL2047887)
Show SMILES CCCN1CCC[C@@]11CCN([C@@H](C)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(c2)C(C)C)C1=O
Show InChI InChI=1S/C33H48N4O3/c1-5-17-36-18-10-15-33(36)16-19-37(32(33)40)25(4)31(39)35-29(21-26-11-7-6-8-12-26)30(38)23-34-22-27-13-9-14-28(20-27)24(2)3/h6-9,11-14,20,24-25,29-30,34,38H,5,10,15-19,21-23H2,1-4H3,(H,35,39)/t25-,29-,30+,33-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 55n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis


J Med Chem 55: 3364-86 (2012)

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