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PDB code 4YBI

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

  (441/441 = 100%)
(Homo sapiens (Human))
BDBM50012632
PNG
(CHEMBL2333941)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(c(F)cc1F)-c1cncnc1
Show InChI InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
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n/an/a 173n/an/an/an/an/an/a



The City University of New York (CUNY)

Curated by ChEMBL


Assay Description
Inhibition of BACE 1 (unknown origin) using 250 nM of Rh-EVNLDAEFK-Quencher as substrate after 1 hr by FRET assay


Bioorg Med Chem 26: 4823-4840 (2018)


Article DOI: 10.1016/j.bmc.2018.08.019
BindingDB Entry DOI: 10.7270/Q29S1TK8
More data for this
Ligand-Target Pair
Beta-secretase 1

  (441/441 = 100%)
(Homo sapiens (Human))
BDBM50012632
PNG
(CHEMBL2333941)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(c(F)cc1F)-c1cncnc1
Show InChI InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
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n/an/a 239n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1

  (441/441 = 100%)
(Homo sapiens (Human))
BDBM50012632
PNG
(CHEMBL2333941)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(c(F)cc1F)-c1cncnc1
Show InChI InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
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n/an/a 240n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1


J Med Chem 61: 619-637 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00393
BindingDB Entry DOI: 10.7270/Q2MP55P1
More data for this
Ligand-Target Pair
Beta-secretase 1

  (441/441 = 100%)
(Homo sapiens (Human))
BDBM50012632
PNG
(CHEMBL2333941)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(c(F)cc1F)-c1cncnc1
Show InChI InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
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n/an/a 240n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of IgG1 Fc-fused human recombinant BACE1 (1 to 460 residues) expressed in HEK293 cells using methylcoumarin peptide harboring Swedish muta...


ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Beta-secretase 1

  (441/441 = 100%)
(Homo sapiens (Human))
BDBM50012632
PNG
(CHEMBL2333941)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(c(F)cc1F)-c1cncnc1
Show InChI InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
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n/an/a 240n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 by 7-methoxycoumarin-4-yl-acetyl-based FRET assay


Bioorg Med Chem Lett 24: 2033-45 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.025
BindingDB Entry DOI: 10.7270/Q2H41T0Z
More data for this
Ligand-Target Pair
Beta-secretase 1

  (441/441 = 100%)
(Homo sapiens (Human))
BDBM50012632
PNG
(CHEMBL2333941)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(c(F)cc1F)-c1cncnc1
Show InChI InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
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n/an/a 270n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incuba...


ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Beta-secretase 1

  (441/441 = 100%)
(Homo sapiens (Human))
BDBM50012632
PNG
(CHEMBL2333941)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(c(F)cc1F)-c1cncnc1
Show InChI InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
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n/an/a 270n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using MBP-C125Swe as substrate


Bioorg Med Chem Lett 26: 5729-5731 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.055
BindingDB Entry DOI: 10.7270/Q2W66NRR
More data for this
Ligand-Target Pair
Beta-secretase 1

  (441/441 = 100%)
(Homo sapiens (Human))
BDBM50012632
PNG
(CHEMBL2333941)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(c(F)cc1F)-c1cncnc1
Show InChI InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of BACE-1 in HEK293 cells expressing human APP751 cDNA harboring N670L671 mutation pretreated for 2 hrs followed by measuring after 2 hrs ...


J Med Chem 61: 619-637 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00393
BindingDB Entry DOI: 10.7270/Q2MP55P1
More data for this
Ligand-Target Pair
Beta-secretase 1

  (441/441 = 100%)
(Homo sapiens (Human))
BDBM50012632
PNG
(CHEMBL2333941)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(c(F)cc1F)-c1cncnc1
Show InChI InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
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n/an/a 620n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate measured after 2 hrs by FRET assay


J Nat Prod 81: 1937-1945 (2018)


Article DOI: 10.1021/acs.jnatprod.7b01050
BindingDB Entry DOI: 10.7270/Q2R78HV9
More data for this
Ligand-Target Pair
Beta-secretase 1

  (441/441 = 100%)
(Homo sapiens (Human))
BDBM50012632
PNG
(CHEMBL2333941)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(c(F)cc1F)-c1cncnc1
Show InChI InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
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n/an/an/an/a 300n/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing APPswedish mutant assessed as inhibition of amyloid beta production by ELISA


Bioorg Med Chem Lett 24: 2033-45 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.025
BindingDB Entry DOI: 10.7270/Q2H41T0Z
More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output