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PDB code 4FS4

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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 (BACE)

  (390/390 = 100%)
(Homo sapiens (Human))
BDBM50226442
PNG
(2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5...)
Show SMILES COc1cccc(c1)-c1cccc(c1)C1(C)CC(=O)N(C)C(N)=N1 |c:24|
Show InChI InChI=1/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)
PDB
MMDB

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antibodypedia
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PC sid
PDB
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AffyNet 
PDB
Article
PubMed
n/an/a 380n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


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

  (390/390 = 100%)
(Homo sapiens (Human))
BDBM50226442
PNG
(2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5...)
Show SMILES COc1cccc(c1)-c1cccc(c1)C1(C)CC(=O)N(C)C(N)=N1 |c:24|
Show InChI InChI=1/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)
PDB
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antibodypedia
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PC sid
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AffyNet 
PDB
Article
PubMed
n/an/a 590n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by IGEN assay


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

  (390/390 = 100%)
(Homo sapiens (Human))
BDBM50226442
PNG
(2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5...)
Show SMILES COc1cccc(c1)-c1cccc(c1)C1(C)CC(=O)N(C)C(N)=N1 |c:24|
Show InChI InChI=1/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)
PDB
MMDB

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antibodypedia
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PC sid
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UniChem

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AffyNet 
PDB
Article
PubMed
n/an/a 670n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by SPR assay


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

  (390/390 = 100%)
(Homo sapiens (Human))
BDBM50226442
PNG
(2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5...)
Show SMILES COc1cccc(c1)-c1cccc(c1)C1(C)CC(=O)N(C)C(N)=N1 |c:24|
Show InChI InChI=1/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


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AffyNet 
PDB
Article
PubMed
n/an/a 9.10E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


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


Citation and Details
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