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PDB code 4B05

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 7 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 (BACE)

  (409/411 > 99%)
(Homo sapiens (Human))
BDBM50398264
PNG
(CHEMBL2177913)
Show SMILES NC1=N[C@@](c2cccc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F
Show InChI InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1
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26n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) preincubated for 10 mins followed by (Europium)CEVNLDAEFK(Qsy7) substrate addition measured after 6.5 h...


J Med Chem 61: 6421-6467 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5J62
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (409/411 > 99%)
(Homo sapiens (Human))
BDBM50398264
PNG
(CHEMBL2177913)
Show SMILES NC1=N[C@@](c2cccc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F
Show InChI InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 (1 to 460 residues) using CEVNLDAEFK as substrate preincubated for 10 mins followed by substrate addition measu...


J Med Chem 61: 3491-3502 (2018)


BindingDB Entry DOI: 10.7270/Q2TX3HVX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (409/411 > 99%)
(Homo sapiens (Human))
BDBM50398264
PNG
(CHEMBL2177913)
Show SMILES NC1=N[C@@](c2cccc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F
Show InChI InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay


J Med Chem 55: 9346-61 (2012)


Article DOI: 10.1021/jm3009025
BindingDB Entry DOI: 10.7270/Q2WW7JTP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (409/411 > 99%)
(Homo sapiens (Human))
BDBM50398264
PNG
(CHEMBL2177913)
Show SMILES NC1=N[C@@](c2cccc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F
Show InChI InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay


J Med Chem 55: 9346-61 (2012)


Article DOI: 10.1021/jm3009025
BindingDB Entry DOI: 10.7270/Q2WW7JTP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (409/411 > 99%)
(Homo sapiens (Human))
BDBM50398264
PNG
(CHEMBL2177913)
Show SMILES NC1=N[C@@](c2cccc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F
Show InChI InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...


J Med Chem 55: 9346-61 (2012)


Article DOI: 10.1021/jm3009025
BindingDB Entry DOI: 10.7270/Q2WW7JTP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (409/411 > 99%)
(Homo sapiens (Human))
BDBM50398264
PNG
(CHEMBL2177913)
Show SMILES NC1=N[C@@](c2cccc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F
Show InChI InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1
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n/an/a 43n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...


J Med Chem 55: 9346-61 (2012)


Article DOI: 10.1021/jm3009025
BindingDB Entry DOI: 10.7270/Q2WW7JTP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1 (BACE1)

  (402/411 = 98%)
(Mus musculus (Mouse))
BDBM50398264
PNG
(CHEMBL2177913)
Show SMILES NC1=N[C@@](c2cccc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F
Show InChI InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1
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n/an/a 51n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE1-mediated amyloid beta 40 release in C57/BL6 mouse primary cortical neurons after overnight incubation by ELISA


J Med Chem 55: 9346-61 (2012)


Article DOI: 10.1021/jm3009025
BindingDB Entry DOI: 10.7270/Q2WW7JTP
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