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Compile Data Set for Download or QSAR

Found 277 hits with Last Name = 'olsson' and Initial = 'll'   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50085448
PNG
((S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine...)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C22H27N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H3,24,25)(H,26,28)/t18-,19+/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
The compound was evaluated for binding affinity against Prothrombin


Bioorg Med Chem Lett 10: 243-7 (2000)


Article DOI: 10.1016/s0960-894x(99)00669-1
BindingDB Entry DOI: 10.7270/Q2K9381W
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50393088
PNG
(CHEMBL2152903)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
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7.5n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE2 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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50085451
PNG
((3S,6R,8aS)-6-Benzyl-6-hydroxy-5-oxo-octahydro-ind...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CC[C@H]3CC[C@@](O)(Cc4ccccc4)C(=O)N23)cc1
Show InChI InChI=1S/C24H28N4O3/c25-21(26)18-8-6-17(7-9-18)15-27-22(29)20-11-10-19-12-13-24(31,23(30)28(19)20)14-16-4-2-1-3-5-16/h1-9,19-20,31H,10-15H2,(H3,25,26)(H,27,29)/t19-,20-,24+/m0/s1
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9n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
The compound was evaluated for binding affinity against Prothrombin


Bioorg Med Chem Lett 10: 243-7 (2000)


Article DOI: 10.1016/s0960-894x(99)00669-1
BindingDB Entry DOI: 10.7270/Q2K9381W
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50398267
PNG
(CHEMBL2177304)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)C#CC1CC1
Show InChI InChI=1S/C27H24FN3O/c1-3-31-16-21(14-17(2)26(31)32)27(22-8-5-9-23(28)24(22)25(29)30-27)20-7-4-6-19(15-20)13-12-18-10-11-18/h4-9,14-16,18H,3,10-11H2,1-2H3,(H2,29,30)/t27-/m0/s1
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78n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE2 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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50085450
PNG
((3S,6S,8aS)-6-Hydroxy-6-methyl-5-oxo-octahydro-ind...)
Show SMILES C[C@]1(O)CC[C@@H]2CC[C@H](N2C1=O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C18H24N4O3/c1-18(25)9-8-13-6-7-14(22(13)17(18)24)16(23)21-10-11-2-4-12(5-3-11)15(19)20/h2-5,13-14,25H,6-10H2,1H3,(H3,19,20)(H,21,23)/t13-,14-,18-/m0/s1
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125n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
The compound was evaluated for binding affinity against Prothrombin


Bioorg Med Chem Lett 10: 243-7 (2000)


Article DOI: 10.1016/s0960-894x(99)00669-1
BindingDB Entry DOI: 10.7270/Q2K9381W
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50085449
PNG
((3S,6S,8S,8aS)-6-Benzyl-6-hydroxy-8-methoxy-5-oxo-...)
Show SMILES CO[C@H]1C[C@@](O)(Cc2ccccc2)C(=O)N2[C@H]1CC[C@H]2C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C25H30N4O4/c1-33-21-14-25(32,13-16-5-3-2-4-6-16)24(31)29-19(21)11-12-20(29)23(30)28-15-17-7-9-18(10-8-17)22(26)27/h2-10,19-21,32H,11-15H2,1H3,(H3,26,27)(H,28,30)/t19-,20-,21-,25-/m0/s1
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125n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Concentration required for 50 percent inhibition of Prothrombin


Bioorg Med Chem Lett 10: 243-7 (2000)


Article DOI: 10.1016/s0960-894x(99)00669-1
BindingDB Entry DOI: 10.7270/Q2K9381W
More data for this
Ligand-Target Pair
Beta-secretase 2


(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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370n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE2 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
Beta-secretase 2


(Homo sapiens (Human))
BDBM50398261
PNG
(CHEMBL2177919)
Show SMILES Cc1cc(cn(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C25H20FN5O/c1-15-9-19(13-31(2)24(15)32)25(20-7-4-8-21(26)22(20)23(27)30-25)18-6-3-5-16(10-18)17-11-28-14-29-12-17/h3-14H,1-2H3,(H2,27,30)
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740n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE2 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
Beta-secretase 2


(Homo sapiens (Human))
BDBM50398263
PNG
(CHEMBL2177914)
Show SMILES NC1=N[C@@](c2cc(F)cc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F
Show InChI InChI=1S/C24H15F4N5/c25-17-8-18-21(19(26)9-17)23(29)33-24(18,16-4-5-32-20(7-16)22(27)28)15-3-1-2-13(6-15)14-10-30-12-31-11-14/h1-12,22H,(H2,29,33)/t24-/m0/s1
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770n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE2 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
Beta-secretase 2


(Homo sapiens (Human))
BDBM50398265
PNG
(CHEMBL2177904)
Show SMILES NC1=N[C@](c2cccc(F)c12)(c1ccncc1)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C23H16FN5/c24-20-6-2-5-19-21(20)22(25)29-23(19,17-7-9-26-10-8-17)18-4-1-3-15(11-18)16-12-27-14-28-13-16/h1-14H,(H2,25,29)/t23-/m1/s1
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790n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE2 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
Beta-secretase 2


(Homo sapiens (Human))
BDBM50398262
PNG
(CHEMBL2177917)
Show SMILES COc1c(C)cc(nc1C)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C26H22FN5O/c1-15-10-22(31-16(2)24(15)33-3)26(20-8-5-9-21(27)23(20)25(28)32-26)19-7-4-6-17(11-19)18-12-29-14-30-13-18/h4-14H,1-3H3,(H2,28,32)
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1.70E+3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE2 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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398266
PNG
(CHEMBL2177305)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C28H23ClFN5O2/c1-3-35-15-18(12-16(2)27(35)37)28(21-8-5-9-22(30)24(21)25(31)34-28)17-6-4-7-20(13-17)33-26(36)23-11-10-19(29)14-32-23/h4-15H,3H2,1-2H3,(H2,31,34)(H,33,36)/t28-/m0/s1
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n/an/a 0.150n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393088
PNG
(CHEMBL2152903)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
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n/an/a 0.160n/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


(Homo sapiens (Human))
BDBM50398268
PNG
(CHEMBL2177303)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cc(F)cc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H24F2N4O/c1-4-7-19-11-21(16-34-15-19)20-8-6-9-22(12-20)30(23-10-18(3)29(37)36(5-2)17-23)25-13-24(31)14-26(32)27(25)28(33)35-30/h6,8-17H,5H2,1-3H3,(H2,33,35)/t30-/m0/s1
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n/an/a 0.380n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398267
PNG
(CHEMBL2177304)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)C#CC1CC1
Show InChI InChI=1S/C27H24FN3O/c1-3-31-16-21(14-17(2)26(31)32)27(22-8-5-9-23(28)24(22)25(29)30-27)20-7-4-6-19(15-20)13-12-18-10-11-18/h4-9,14-16,18H,3,10-11H2,1-2H3,(H2,29,30)/t27-/m0/s1
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n/an/a 0.760n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393089
PNG
(CHEMBL2152904)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#N
Show InChI InChI=1S/C28H22FN5O/c1-3-34-16-22(10-17(2)27(34)35)28(23-8-5-9-24(29)25(23)26(31)33-28)21-7-4-6-19(12-21)20-11-18(13-30)14-32-15-20/h4-12,14-16H,3H2,1-2H3,(H2,31,33)/t28-/m0/s1
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n/an/a 1.80n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398281
PNG
(CHEMBL2177308)
Show SMILES NC1=NC(c2ccccc12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)(F)F
Show InChI InChI=1S/C24H16F3N5/c25-24(26,27)21-11-18(8-9-31-21)23(20-7-2-1-6-19(20)22(28)32-23)17-5-3-4-15(10-17)16-12-29-14-30-13-16/h1-14H,(H2,28,32)
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n/an/a 2.10n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393088
PNG
(CHEMBL2152903)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
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n/an/a 2.40n/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


(Homo sapiens (Human))
BDBM50398266
PNG
(CHEMBL2177305)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C28H23ClFN5O2/c1-3-35-15-18(12-16(2)27(35)37)28(21-8-5-9-22(30)24(21)25(31)34-28)17-6-4-7-20(13-17)33-26(36)23-11-10-19(29)14-32-23/h4-15H,3H2,1-2H3,(H2,31,34)(H,33,36)/t28-/m0/s1
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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
Beta-secretase 1 (BACE1)


(Mus musculus (Mouse))
BDBM50393088
PNG
(CHEMBL2152903)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
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n/an/a 2.60n/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)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398268
PNG
(CHEMBL2177303)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cc(F)cc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H24F2N4O/c1-4-7-19-11-21(16-34-15-19)20-8-6-9-22(12-20)30(23-10-18(3)29(37)36(5-2)17-23)25-13-24(31)14-26(32)27(25)28(33)35-30/h6,8-17H,5H2,1-3H3,(H2,33,35)/t30-/m0/s1
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n/an/a 2.60n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398262
PNG
(CHEMBL2177917)
Show SMILES COc1c(C)cc(nc1C)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C26H22FN5O/c1-15-10-22(31-16(2)24(15)33-3)26(20-8-5-9-21(27)23(20)25(28)32-26)19-7-4-6-17(11-19)18-12-29-14-30-13-18/h4-14H,1-3H3,(H2,28,32)
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n/an/a 2.90n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398273
PNG
(CHEMBL2177915)
Show SMILES CC#Cc1cncc(c1)-c1cccc(c1)C1(N=C(N)c2c1cccc2F)c1ccnc(c1)C(F)F
Show InChI InChI=1S/C28H19F3N4/c1-2-5-17-12-19(16-33-15-17)18-6-3-7-20(13-18)28(21-10-11-34-24(14-21)26(30)31)22-8-4-9-23(29)25(22)27(32)35-28/h3-4,6-16,26H,1H3,(H2,32,35)
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n/an/a 3n/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
Beta-secretase 1 (BACE1)


(Mus musculus (Mouse))
BDBM50398267
PNG
(CHEMBL2177304)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)C#CC1CC1
Show InChI InChI=1S/C27H24FN3O/c1-3-31-16-21(14-17(2)26(31)32)27(22-8-5-9-23(28)24(22)25(29)30-27)20-7-4-6-19(15-20)13-12-18-10-11-18/h4-9,14-16,18H,3,10-11H2,1-2H3,(H2,29,30)/t27-/m0/s1
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n/an/a 3.40n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398271
PNG
(CHEMBL2177918)
Show SMILES COc1c(C)cc(cc1C#N)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C27H20FN5O/c1-16-9-21(11-18(12-29)25(16)34-2)27(22-7-4-8-23(28)24(22)26(30)33-27)20-6-3-5-17(10-20)19-13-31-15-32-14-19/h3-11,13-15H,1-2H3,(H2,30,33)
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n/an/a 3.40n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398269
PNG
(CHEMBL2177301)
Show SMILES CCn1cc(cc(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(F)c1
Show InChI InChI=1S/C27H22F2N4O/c1-3-33-15-20(10-16(2)26(33)34)27(22-8-5-9-23(29)24(22)25(30)32-27)19-7-4-6-17(11-19)18-12-21(28)14-31-13-18/h4-15H,3H2,1-2H3,(H2,30,32)
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n/an/a 4n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398267
PNG
(CHEMBL2177304)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)C#CC1CC1
Show InChI InChI=1S/C27H24FN3O/c1-3-31-16-21(14-17(2)26(31)32)27(22-8-5-9-23(28)24(22)25(29)30-27)20-7-4-6-19(15-20)13-12-18-10-11-18/h4-9,14-16,18H,3,10-11H2,1-2H3,(H2,29,30)/t27-/m0/s1
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n/an/a 6.10n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398273
PNG
(CHEMBL2177915)
Show SMILES CC#Cc1cncc(c1)-c1cccc(c1)C1(N=C(N)c2c1cccc2F)c1ccnc(c1)C(F)F
Show InChI InChI=1S/C28H19F3N4/c1-2-5-17-12-19(16-33-15-17)18-6-3-7-20(13-18)28(21-10-11-34-24(14-21)26(30)31)22-8-4-9-23(29)25(22)27(32)35-28/h3-4,6-16,26H,1H3,(H2,32,35)
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n/an/a 6.5n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419871
PNG
(CHEMBL1957483)
Show SMILES NC1=N[C@](C2=NCC(F)(F)CN12)(c1ccc(OC(F)F)cc1)c1cccc(OCCCF)c1
Show InChI InChI=1S/C22H21F5N4O2/c23-9-2-10-32-17-4-1-3-15(11-17)22(14-5-7-16(8-6-14)33-19(24)25)18-29-12-21(26,27)13-31(18)20(28)30-22/h1,3-8,11,19H,2,9-10,12-13H2,(H2,28,30)/t22-/m1/s1
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n/an/a 7.90n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs


Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398265
PNG
(CHEMBL2177904)
Show SMILES NC1=N[C@](c2cccc(F)c12)(c1ccncc1)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C23H16FN5/c24-20-6-2-5-19-21(20)22(25)29-23(19,17-7-9-26-10-8-17)18-4-1-3-15(11-18)16-12-27-14-28-13-16/h1-14H,(H2,25,29)/t23-/m1/s1
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n/an/a 8.30n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393089
PNG
(CHEMBL2152904)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#N
Show InChI InChI=1S/C28H22FN5O/c1-3-34-16-22(10-17(2)27(34)35)28(23-8-5-9-24(29)25(23)26(31)33-28)21-7-4-6-19(12-21)20-11-18(13-30)14-32-15-20/h4-12,14-16H,3H2,1-2H3,(H2,31,33)/t28-/m0/s1
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n/an/a 8.30n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398263
PNG
(CHEMBL2177914)
Show SMILES NC1=N[C@@](c2cc(F)cc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F
Show InChI InChI=1S/C24H15F4N5/c25-17-8-18-21(19(26)9-17)23(29)33-24(18,16-4-5-32-20(7-16)22(27)28)15-3-1-2-13(6-15)14-10-30-12-31-11-14/h1-12,22H,(H2,29,33)/t24-/m0/s1
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n/an/a 8.60n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398270
PNG
(CHEMBL2177920)
Show SMILES CCn1cc(cc(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C26H22FN5O/c1-3-32-14-20(10-16(2)25(32)33)26(21-8-5-9-22(27)23(21)24(28)31-26)19-7-4-6-17(11-19)18-12-29-15-30-13-18/h4-15H,3H2,1-2H3,(H2,28,31)
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n/an/a 9.10n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398261
PNG
(CHEMBL2177919)
Show SMILES Cc1cc(cn(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C25H20FN5O/c1-15-9-19(13-31(2)24(15)32)25(20-7-4-8-21(26)22(20)23(27)30-25)18-6-3-5-16(10-18)17-11-28-14-29-12-17/h3-14H,1-2H3,(H2,27,30)
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n/an/a 11n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398265
PNG
(CHEMBL2177904)
Show SMILES NC1=N[C@](c2cccc(F)c12)(c1ccncc1)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C23H16FN5/c24-20-6-2-5-19-21(20)22(25)29-23(19,17-7-9-26-10-8-17)18-4-1-3-15(11-18)16-12-27-14-28-13-16/h1-14H,(H2,25,29)/t23-/m1/s1
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n/an/a 11n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398276
PNG
(CHEMBL2177910)
Show SMILES Cc1cc(cc(C)n1)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C25H20FN5/c1-15-9-20(10-16(2)30-15)25(21-7-4-8-22(26)23(21)24(27)31-25)19-6-3-5-17(11-19)18-12-28-14-29-13-18/h3-14H,1-2H3,(H2,27,31)
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n/an/a 11n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398768
PNG
(CHEMBL2180030)
Show SMILES COc1c(C)cc(cc1C)[C@]1(N=C(C)C(N)=N1)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C23H23N5O/c1-14-8-20(9-15(2)21(14)29-4)23(27-16(3)22(24)28-23)19-7-5-6-17(10-19)18-11-25-13-26-12-18/h5-13H,1-4H3,(H2,24,28)/t23-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by T...


J Med Chem 55: 9297-311 (2012)


Article DOI: 10.1021/jm300991n
BindingDB Entry DOI: 10.7270/Q2HH6M79
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398269
PNG
(CHEMBL2177301)
Show SMILES CCn1cc(cc(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(F)c1
Show InChI InChI=1S/C27H22F2N4O/c1-3-33-15-20(10-16(2)26(33)34)27(22-8-5-9-23(29)24(22)25(30)32-27)19-7-4-6-17(11-19)18-12-21(28)14-31-13-18/h4-15H,3H2,1-2H3,(H2,30,32)
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n/an/a 13n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419858
PNG
(CHEMBL1957481)
Show SMILES COCCC#Cc1cccc(c1)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccc(OC(F)F)cc1
Show InChI InChI=1S/C24H22F4N4O2/c1-33-12-3-2-5-16-6-4-7-18(13-16)24(17-8-10-19(11-9-17)34-21(25)26)20-30-14-23(27,28)15-32(20)22(29)31-24/h4,6-11,13,21H,3,12,14-15H2,1H3,(H2,29,31)
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n/an/a 13n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs


Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419864
PNG
(CHEMBL1957476)
Show SMILES NC1=NC(C2=NCC(F)(F)CN12)(c1ccc(OC(F)F)cc1)c1cccc(c1)-c1cccnc1F
Show InChI InChI=1S/C24H18F5N5O/c25-19-18(5-2-10-31-19)14-3-1-4-16(11-14)24(15-6-8-17(9-7-15)35-21(26)27)20-32-12-23(28,29)13-34(20)22(30)33-24/h1-11,21H,12-13H2,(H2,30,33)
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n/an/a 13n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs


Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398272
PNG
(CHEMBL2177916)
Show SMILES COc1ccc(cc1)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C25H19FN4O/c1-31-20-10-8-18(9-11-20)25(21-6-3-7-22(26)23(21)24(27)30-25)19-5-2-4-16(12-19)17-13-28-15-29-14-17/h2-15H,1H3,(H2,27,30)
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n/an/a 13n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419863
PNG
(CHEMBL1957475)
Show SMILES COc1cncc(c1)-c1cccc(c1)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccc(OC(F)F)cc1
Show InChI InChI=1S/C25H21F4N5O2/c1-35-20-10-16(11-31-12-20)15-3-2-4-18(9-15)25(17-5-7-19(8-6-17)36-22(26)27)21-32-13-24(28,29)14-34(21)23(30)33-25/h2-12,22H,13-14H2,1H3,(H2,30,33)
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n/an/a 14n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs


Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419863
PNG
(CHEMBL1957475)
Show SMILES COc1cncc(c1)-c1cccc(c1)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccc(OC(F)F)cc1
Show InChI InChI=1S/C25H21F4N5O2/c1-35-20-10-16(11-31-12-20)15-3-2-4-18(9-15)25(17-5-7-19(8-6-17)36-22(26)27)21-32-13-24(28,29)14-34(21)23(30)33-25/h2-12,22H,13-14H2,1H3,(H2,30,33)
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n/an/a 14n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...


Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398774
PNG
(CHEMBL2180031)
Show SMILES COc1c(C)cc(cc1C)C1(N=C(C)C(N)=N1)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C27H26N4O/c1-6-8-20-13-22(16-29-15-20)21-9-7-10-23(14-21)27(30-19(4)26(28)31-27)24-11-17(2)25(32-5)18(3)12-24/h7,9-16H,1-5H3,(H2,28,31)
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n/an/a 14n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA


J Med Chem 55: 9297-311 (2012)


Article DOI: 10.1021/jm300991n
BindingDB Entry DOI: 10.7270/Q2HH6M79
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419859
PNG
(CHEMBL1957482)
Show SMILES NC1=NC(C2=NCC(F)(F)CN12)(c1ccc(OC(F)F)cc1)c1cccc(OCCCF)c1
Show InChI InChI=1S/C22H21F5N4O2/c23-9-2-10-32-17-4-1-3-15(11-17)22(14-5-7-16(8-6-14)33-19(24)25)18-29-12-21(26,27)13-31(18)20(28)30-22/h1,3-8,11,19H,2,9-10,12-13H2,(H2,28,30)
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n/an/a 15n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs


Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398270
PNG
(CHEMBL2177920)
Show SMILES CCn1cc(cc(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C26H22FN5O/c1-3-32-14-20(10-16(2)25(32)33)26(21-8-5-9-22(27)23(21)24(28)31-26)19-7-4-6-17(11-19)18-12-29-15-30-13-18/h4-15H,3H2,1-2H3,(H2,28,31)
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n/an/a 16n/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
Beta-secretase 1


(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


(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


(Homo sapiens (Human))
BDBM50398275
PNG
(CHEMBL2177113)
Show SMILES NC1=NC(c2cccc(F)c12)(c1ccnc(c1)C1CC1)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C26H20FN5/c27-22-6-2-5-21-24(22)25(28)32-26(21,20-9-10-31-23(12-20)16-7-8-16)19-4-1-3-17(11-19)18-13-29-15-30-14-18/h1-6,9-16H,7-8H2,(H2,28,32)
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n/an/a 18n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419862
PNG
(CHEMBL1957474)
Show SMILES NC1=NC(C2=NCC(F)(F)CN12)(c1ccc(OC(F)F)cc1)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C23H18F4N6O/c24-20(25)34-18-6-4-16(5-7-18)23(19-31-11-22(26,27)12-33(19)21(28)32-23)17-3-1-2-14(8-17)15-9-29-13-30-10-15/h1-10,13,20H,11-12H2,(H2,28,32)
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n/an/a 19n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs


Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
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