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PDB code 4B78

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 10 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1

  (384/384 = 100%)
(Homo sapiens (Human))
BDBM50491223
PNG
(CHEMBL2380459)
Show SMILES COC1CC(N=C1N)(c1ccc(OC)cc1)c1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C23H23N3O2/c1-27-20-10-8-18(9-11-20)23(14-21(28-2)22(24)26-23)19-7-3-5-16(13-19)17-6-4-12-25-15-17/h3-13,15,21H,14H2,1-2H3,(H2,24,26)
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n/an/a 79n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (384/384 = 100%)
(Homo sapiens (Human))
BDBM50491223
PNG
(CHEMBL2380459)
Show SMILES COC1CC(N=C1N)(c1ccc(OC)cc1)c1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C23H23N3O2/c1-27-20-10-8-18(9-11-20)23(14-21(28-2)22(24)26-23)19-7-3-5-16(13-19)17-6-4-12-25-15-17/h3-13,15,21H,14H2,1-2H3,(H2,24,26)
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n/an/a 320n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (384/384 = 100%)
(Homo sapiens (Human))
BDBM50491223
PNG
(CHEMBL2380459)
Show SMILES COC1CC(N=C1N)(c1ccc(OC)cc1)c1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C23H23N3O2/c1-27-20-10-8-18(9-11-20)23(14-21(28-2)22(24)26-23)19-7-3-5-16(13-19)17-6-4-12-25-15-17/h3-13,15,21H,14H2,1-2H3,(H2,24,26)
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n/an/a 400n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (384/384 = 100%)
(Homo sapiens (Human))
BDBM50491223
PNG
(CHEMBL2380459)
Show SMILES COC1CC(N=C1N)(c1ccc(OC)cc1)c1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C23H23N3O2/c1-27-20-10-8-18(9-11-20)23(14-21(28-2)22(24)26-23)19-7-3-5-16(13-19)17-6-4-12-25-15-17/h3-13,15,21H,14H2,1-2H3,(H2,24,26)
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n/an/a 790n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (384/384 = 100%)
(Homo sapiens (Human))
BDBM50491223
PNG
(CHEMBL2380459)
Show SMILES COC1CC(N=C1N)(c1ccc(OC)cc1)c1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C23H23N3O2/c1-27-20-10-8-18(9-11-20)23(14-21(28-2)22(24)26-23)19-7-3-5-16(13-19)17-6-4-12-25-15-17/h3-13,15,21H,14H2,1-2H3,(H2,24,26)
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n/an/a 1.30E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (384/384 = 100%)
(Homo sapiens (Human))
BDBM50491223
PNG
(CHEMBL2380459)
Show SMILES COC1CC(N=C1N)(c1ccc(OC)cc1)c1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C23H23N3O2/c1-27-20-10-8-18(9-11-20)23(14-21(28-2)22(24)26-23)19-7-3-5-16(13-19)17-6-4-12-25-15-17/h3-13,15,21H,14H2,1-2H3,(H2,24,26)
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n/an/a 3.20E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1-460) using CEVNLDAEFK as substrate preincubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRE...


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (384/384 = 100%)
(Homo sapiens (Human))
BDBM50491223
PNG
(CHEMBL2380459)
Show SMILES COC1CC(N=C1N)(c1ccc(OC)cc1)c1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C23H23N3O2/c1-27-20-10-8-18(9-11-20)23(14-21(28-2)22(24)26-23)19-7-3-5-16(13-19)17-6-4-12-25-15-17/h3-13,15,21H,14H2,1-2H3,(H2,24,26)
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n/an/a 1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1-460) using CEVNLDAEFK as substrate preincubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRE...


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (384/384 = 100%)
(Homo sapiens (Human))
BDBM50491223
PNG
(CHEMBL2380459)
Show SMILES COC1CC(N=C1N)(c1ccc(OC)cc1)c1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C23H23N3O2/c1-27-20-10-8-18(9-11-20)23(14-21(28-2)22(24)26-23)19-7-3-5-16(13-19)17-6-4-12-25-15-17/h3-13,15,21H,14H2,1-2H3,(H2,24,26)
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n/an/a 2.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1-460) using CEVNLDAEFK as substrate preincubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRE...


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (384/384 = 100%)
(Homo sapiens (Human))
BDBM50491223
PNG
(CHEMBL2380459)
Show SMILES COC1CC(N=C1N)(c1ccc(OC)cc1)c1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C23H23N3O2/c1-27-20-10-8-18(9-11-20)23(14-21(28-2)22(24)26-23)19-7-3-5-16(13-19)17-6-4-12-25-15-17/h3-13,15,21H,14H2,1-2H3,(H2,24,26)
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n/an/a 4.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1-460) using CEVNLDAEFK as substrate preincubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRE...


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (384/384 = 100%)
(Homo sapiens (Human))
BDBM50491223
PNG
(CHEMBL2380459)
Show SMILES COC1CC(N=C1N)(c1ccc(OC)cc1)c1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C23H23N3O2/c1-27-20-10-8-18(9-11-20)23(14-21(28-2)22(24)26-23)19-7-3-5-16(13-19)17-6-4-12-25-15-17/h3-13,15,21H,14H2,1-2H3,(H2,24,26)
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n/an/a 4.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1-460) using CEVNLDAEFK as substrate preincubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRE...


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
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