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PDB code 2VA7

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 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))
BDBM50226448
PNG
((6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-...)
Show SMILES COc1cccc(c1)-c1cccc(CC[C@]2(C)CC(=O)N(C)C(N)=N2)c1
Show InChI InChI=1S/C21H25N3O2/c1-21(14-19(25)24(2)20(22)23-21)11-10-15-6-4-7-16(12-15)17-8-5-9-18(13-17)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23)/t21-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
PDB
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PDB
Article
PubMed
n/an/a 80n/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)
Beta-secretase 1

  (438/440 > 99%)
(Homo sapiens (Human))
BDBM50226454
PNG
(2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-d...)
Show SMILES COc1cccc(c1)-c1cccc(CCC2(C)CC(=O)N(C)C(N)=N2)c1
Show InChI InChI=1S/C21H25N3O2/c1-21(14-19(25)24(2)20(22)23-21)11-10-15-6-4-7-16(12-15)17-8-5-9-18(13-17)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents


Similars

PDB
Article
PubMed
n/an/a 200n/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)
Beta-secretase 1

  (438/440 > 99%)
(Homo sapiens (Human))
BDBM50226448
PNG
((6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-...)
Show SMILES COc1cccc(c1)-c1cccc(CC[C@]2(C)CC(=O)N(C)C(N)=N2)c1
Show InChI InChI=1S/C21H25N3O2/c1-21(14-19(25)24(2)20(22)23-21)11-10-15-6-4-7-16(12-15)17-8-5-9-18(13-17)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23)/t21-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 470n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of human full length BACE1 expressed in HEK293 cells


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))
BDBM50226454
PNG
(2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-d...)
Show SMILES COc1cccc(c1)-c1cccc(CCC2(C)CC(=O)N(C)C(N)=N2)c1
Show InChI InChI=1S/C21H25N3O2/c1-21(14-19(25)24(2)20(22)23-21)11-10-15-6-4-7-16(12-15)17-8-5-9-18(13-17)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents


Similars

PDB
Article
PubMed
n/an/a 640n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of human full length BACE1 expressed in HEK293 cells


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