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PDB code 3VG1

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))
BDBM50386533
PNG
(CHEMBL2047898)
Show SMILES CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc4[nH]cc(CC(F)F)c4c3)[C@@H]2O)c1
Show InChI InChI=1S/C27H34F2N2O3S/c1-27(2,3)21-6-4-5-18(10-21)13-30-24-16-35(33,34)15-20(26(24)32)9-17-7-8-23-22(11-17)19(14-31-23)12-25(28)29/h4-8,10-11,14,20,24-26,30-32H,9,12-13,15-16H2,1-3H3/t20-,24+,26+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

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)
Beta-secretase 1

  (400/400 = 100%)
(Homo sapiens (Human))
BDBM50386533
PNG
(CHEMBL2047898)
Show SMILES CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc4[nH]cc(CC(F)F)c4c3)[C@@H]2O)c1
Show InChI InChI=1S/C27H34F2N2O3S/c1-27(2,3)21-6-4-5-18(10-21)13-30-24-16-35(33,34)15-20(26(24)32)9-17-7-8-23-22(11-17)19(14-31-23)12-25(28)29/h4-8,10-11,14,20,24-26,30-32H,9,12-13,15-16H2,1-3H3/t20-,24+,26+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 7.42E+3n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay


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