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PubMed code 27816517

Compile data set for download or QSAR
Found 14 hits of 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


(Homo sapiens)
BDBM50012647
PNG
(CHEMBL2396989)
Show SMILES NC1=N[C@]2(COC[C@H]2CS1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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


(Homo sapiens)
BDBM50203710
PNG
(CHEMBL3891534)
Show SMILES NC1=N[C@]2(OCC[C@H]2CS1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C18H16ClFN4O2S/c19-11-1-4-15(22-8-11)16(25)23-12-2-3-14(20)13(7-12)18-10(5-6-26-18)9-27-17(21)24-18/h1-4,7-8,10H,5-6,9H2,(H2,21,24)(H,23,25)/t10-,18+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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


(Homo sapiens)
BDBM50012647
PNG
(CHEMBL2396989)
Show SMILES NC1=N[C@]2(COC[C@H]2CS1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


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


(Homo sapiens)
BDBM50203708
PNG
(CHEMBL3919597)
Show SMILES NC1=N[C@]2(OCC[C@H]2CS1)c1cc(NC(=O)c2ccc(Br)cn2)ccc1F
Show InChI InChI=1S/C18H16BrFN4O2S/c19-11-1-4-15(22-8-11)16(25)23-12-2-3-14(20)13(7-12)18-10(5-6-26-18)9-27-17(21)24-18/h1-4,7-8,10H,5-6,9H2,(H2,21,24)(H,23,25)/t10-,18+/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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


(Homo sapiens)
BDBM50203709
PNG
(CHEMBL3909581)
Show SMILES NC1=N[C@]2(OCC[C@H]2CS1)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F
Show InChI InChI=1S/C18H15Cl2FN4O2S/c19-10-5-13(20)15(23-7-10)16(26)24-11-1-2-14(21)12(6-11)18-9(3-4-27-18)8-28-17(22)25-18/h1-2,5-7,9H,3-4,8H2,(H2,22,25)(H,24,26)/t9-,18+/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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


(Homo sapiens)
BDBM50203703
PNG
(CHEMBL3980733)
Show SMILES NC1=N[C@]2(OCC[C@H]2CS1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H16FN5O2S/c20-15-3-2-13(24-17(26)16-4-1-11(8-21)9-23-16)7-14(15)19-12(5-6-27-19)10-28-18(22)25-19/h1-4,7,9,12H,5-6,10H2,(H2,22,25)(H,24,26)/t12-,19+/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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


(Homo sapiens)
BDBM50203705
PNG
(CHEMBL3959813)
Show SMILES NC1=N[C@]2(OCC[C@H]2CS1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-8-11)16(25)23-12-2-3-14(20)13(7-12)18-10(5-6-26-18)9-27-17(21)24-18/h1-4,7-8,10H,5-6,9H2,(H2,21,24)(H,23,25)/t10-,18+/m0/s1
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n/an/a 160n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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


(Homo sapiens)
BDBM50203713
PNG
(CHEMBL3910646)
Show SMILES NC1=N[C@]2(OCC[C@H]2CS1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F
Show InChI InChI=1S/C19H17F3N4O3S/c20-14-3-1-11(25-16(27)15-4-2-12(8-24-15)29-17(21)22)7-13(14)19-10(5-6-28-19)9-30-18(23)26-19/h1-4,7-8,10,17H,5-6,9H2,(H2,23,26)(H,25,27)/t10-,19+/m0/s1
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n/an/a 160n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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


(Homo sapiens)
BDBM50203712
PNG
(CHEMBL3986498)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]12OCC[C@H]1CSC(N)=N2
Show InChI InChI=1S/C18H18FN5O3S/c1-26-15-8-21-14(7-22-15)16(25)23-11-2-3-13(19)12(6-11)18-10(4-5-27-18)9-28-17(20)24-18/h2-3,6-8,10H,4-5,9H2,1H3,(H2,20,24)(H,23,25)/t10-,18+/m0/s1
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n/an/a 230n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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


(Homo sapiens)
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

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


(Homo sapiens)
BDBM50203711
PNG
(CHEMBL3890737)
Show SMILES NC1=N[C@]2(OCC[C@H]2CS1)c1cc(NC(=O)c2ncccc2F)ccc1F
Show InChI InChI=1S/C18H16F2N4O2S/c19-13-4-3-11(23-16(25)15-14(20)2-1-6-22-15)8-12(13)18-10(5-7-26-18)9-27-17(21)24-18/h1-4,6,8,10H,5,7,9H2,(H2,21,24)(H,23,25)/t10-,18+/m0/s1
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n/an/a 510n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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


(Homo sapiens)
BDBM50203706
PNG
(CHEMBL3900541)
Show SMILES NC1=N[C@]2(OCC[C@H]2CS1)c1cc(F)cc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C18H16ClFN4O2S/c19-12-1-2-15(22-8-12)16(25)23-14-6-11(5-13(20)7-14)18-10(3-4-26-18)9-27-17(21)24-18/h1-2,5-8,10H,3-4,9H2,(H2,21,24)(H,23,25)/t10-,18+/m0/s1
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n/an/a 600n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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


(Homo sapiens)
BDBM50203704
PNG
(CHEMBL3897492)
Show SMILES NC1=N[C@]2(OCC[C@H]2CS1)c1cc(NC(=O)c2ccccn2)ccc1F
Show InChI InChI=1S/C18H17FN4O2S/c19-14-5-4-12(22-16(24)15-3-1-2-7-21-15)9-13(14)18-11(6-8-25-18)10-26-17(20)23-18/h1-5,7,9,11H,6,8,10H2,(H2,20,23)(H,22,24)/t11-,18+/m0/s1
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n/an/a 860n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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


(Homo sapiens)
BDBM50203707
PNG
(CHEMBL3928503)
Show SMILES NC1=N[C@]2(OCC[C@H]2CS1)c1cc(F)cc(NC(=O)c2ccc(F)cn2)c1
Show InChI InChI=1S/C18H16F2N4O2S/c19-12-1-2-15(22-8-12)16(25)23-14-6-11(5-13(20)7-14)18-10(3-4-26-18)9-27-17(21)24-18/h1-2,5-8,10H,3-4,9H2,(H2,21,24)(H,23,25)/t10-,18+/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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
* indicates data uncertainty>20%