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Compile Data Set for Download or QSAR

Found 95 hits Enz. Inhib. hit(s) with all data for entry = 50034141   
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 (Human))
BDBM50357744
PNG
(CHEMBL1916003)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](O)CN2)C1=O)NC(C)=O
Show InChI InChI=1S/C33H44F2N4O5/c1-4-20(2)33(38-21(3)40)12-13-39(32(33)44)29(11-10-22-8-6-5-7-9-22)31(43)37-28(30(42)27-18-26(41)19-36-27)16-23-14-24(34)17-25(35)15-23/h5-9,14-15,17,20,26-30,36,41-42H,4,10-13,16,18-19H2,1-3H3,(H,37,43)(H,38,40)/t20?,26-,27+,28-,29-,30+,33-/m0/s1
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n/an/a 0.890n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357719
PNG
(CHEMBL1916169)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](CN2)OCc2ccccn2)C1=O)NC(C)=O
Show InChI InChI=1S/C39H49F2N5O5/c1-4-25(2)39(45-26(3)47)15-17-46(38(39)50)35(14-13-27-10-6-5-7-11-27)37(49)44-34(20-28-18-29(40)21-30(41)19-28)36(48)33-22-32(23-43-33)51-24-31-12-8-9-16-42-31/h5-12,16,18-19,21,25,32-36,43,48H,4,13-15,17,20,22-24H2,1-3H3,(H,44,49)(H,45,47)/t25?,32-,33-,34+,35+,36-,39+/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357720
PNG
(CHEMBL1916170)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](CN2)OCc2cccnc2)C1=O)NC(C)=O
Show InChI InChI=1S/C39H49F2N5O5/c1-4-25(2)39(45-26(3)47)14-16-46(38(39)50)35(13-12-27-9-6-5-7-10-27)37(49)44-34(19-29-17-30(40)20-31(41)18-29)36(48)33-21-32(23-43-33)51-24-28-11-8-15-42-22-28/h5-11,15,17-18,20,22,25,32-36,43,48H,4,12-14,16,19,21,23-24H2,1-3H3,(H,44,49)(H,45,47)/t25?,32-,33-,34+,35+,36-,39+/m1/s1
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357731
PNG
(CHEMBL1915990)
Show SMILES CCCO[C@H]1CN[C@H](C1)[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@H](CCc1ccccc1)N1CC[C@@](CC(C)C)(NC(C)=O)C1=O
Show InChI InChI=1S/C36H50F2N4O5/c1-5-15-47-29-20-30(39-22-29)33(44)31(18-26-16-27(37)19-28(38)17-26)40-34(45)32(12-11-25-9-7-6-8-10-25)42-14-13-36(35(42)46,21-23(2)3)41-24(4)43/h6-10,16-17,19,23,29-33,39,44H,5,11-15,18,20-22H2,1-4H3,(H,40,45)(H,41,43)/t29-,30-,31+,32+,33-,36+/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357711
PNG
(CHEMBL1916157)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](CN2)Oc2ccccc2)C1=O)NC(C)=O
Show InChI InChI=1S/C39H48F2N4O5/c1-4-25(2)39(44-26(3)46)17-18-45(38(39)49)35(16-15-27-11-7-5-8-12-27)37(48)43-34(21-28-19-29(40)22-30(41)20-28)36(47)33-23-32(24-42-33)50-31-13-9-6-10-14-31/h5-14,19-20,22,25,32-36,42,47H,4,15-18,21,23-24H2,1-3H3,(H,43,48)(H,44,46)/t25?,32-,33-,34+,35+,36-,39+/m1/s1
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357719
PNG
(CHEMBL1916169)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](CN2)OCc2ccccn2)C1=O)NC(C)=O
Show InChI InChI=1S/C39H49F2N5O5/c1-4-25(2)39(45-26(3)47)15-17-46(38(39)50)35(14-13-27-10-6-5-7-11-27)37(49)44-34(20-28-18-29(40)21-30(41)19-28)36(48)33-22-32(23-43-33)51-24-31-12-8-9-16-42-31/h5-12,16,18-19,21,25,32-36,43,48H,4,13-15,17,20,22-24H2,1-3H3,(H,44,49)(H,45,47)/t25?,32-,33-,34+,35+,36-,39+/m1/s1
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357731
PNG
(CHEMBL1915990)
Show SMILES CCCO[C@H]1CN[C@H](C1)[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@H](CCc1ccccc1)N1CC[C@@](CC(C)C)(NC(C)=O)C1=O
Show InChI InChI=1S/C36H50F2N4O5/c1-5-15-47-29-20-30(39-22-29)33(44)31(18-26-16-27(37)19-28(38)17-26)40-34(45)32(12-11-25-9-7-6-8-10-25)42-14-13-36(35(42)46,21-23(2)3)41-24(4)43/h6-10,16-17,19,23,29-33,39,44H,5,11-15,18,20-22H2,1-4H3,(H,40,45)(H,41,43)/t29-,30-,31+,32+,33-,36+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357720
PNG
(CHEMBL1916170)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](CN2)OCc2cccnc2)C1=O)NC(C)=O
Show InChI InChI=1S/C39H49F2N5O5/c1-4-25(2)39(45-26(3)47)14-16-46(38(39)50)35(13-12-27-9-6-5-7-10-27)37(49)44-34(19-29-17-30(40)20-31(41)18-29)36(48)33-21-32(23-43-33)51-24-28-11-8-15-42-22-28/h5-11,15,17-18,20,22,25,32-36,43,48H,4,12-14,16,19,21,23-24H2,1-3H3,(H,44,49)(H,45,47)/t25?,32-,33-,34+,35+,36-,39+/m1/s1
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357712
PNG
(CHEMBL1916158)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](CN2)Oc2ccccn2)C1=O)NC(C)=O
Show InChI InChI=1S/C38H47F2N5O5/c1-4-24(2)38(44-25(3)46)15-17-45(37(38)49)33(14-13-26-10-6-5-7-11-26)36(48)43-32(20-27-18-28(39)21-29(40)19-27)35(47)31-22-30(23-42-31)50-34-12-8-9-16-41-34/h5-12,16,18-19,21,24,30-33,35,42,47H,4,13-15,17,20,22-23H2,1-3H3,(H,43,48)(H,44,46)/t24?,30-,31-,32+,33+,35-,38+/m1/s1
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n/an/a 2.10n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357713
PNG
(CHEMBL1916159)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](CN2)Oc2cccnc2)C1=O)NC(C)=O
Show InChI InChI=1S/C38H47F2N5O5/c1-4-24(2)38(44-25(3)46)14-16-45(37(38)49)34(13-12-26-9-6-5-7-10-26)36(48)43-33(19-27-17-28(39)20-29(40)18-27)35(47)32-21-31(23-42-32)50-30-11-8-15-41-22-30/h5-11,15,17-18,20,22,24,31-35,42,47H,4,12-14,16,19,21,23H2,1-3H3,(H,43,48)(H,44,46)/t24?,31-,32-,33+,34+,35-,38+/m1/s1
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357712
PNG
(CHEMBL1916158)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](CN2)Oc2ccccn2)C1=O)NC(C)=O
Show InChI InChI=1S/C38H47F2N5O5/c1-4-24(2)38(44-25(3)46)15-17-45(37(38)49)33(14-13-26-10-6-5-7-11-26)36(48)43-32(20-27-18-28(39)21-29(40)19-27)35(47)31-22-30(23-42-31)50-34-12-8-9-16-41-34/h5-12,16,18-19,21,24,30-33,35,42,47H,4,13-15,17,20,22-23H2,1-3H3,(H,43,48)(H,44,46)/t24?,30-,31-,32+,33+,35-,38+/m1/s1
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357711
PNG
(CHEMBL1916157)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](CN2)Oc2ccccc2)C1=O)NC(C)=O
Show InChI InChI=1S/C39H48F2N4O5/c1-4-25(2)39(44-26(3)46)17-18-45(38(39)49)35(16-15-27-11-7-5-8-12-27)37(48)43-34(21-28-19-29(40)22-30(41)20-28)36(47)33-23-32(24-42-33)50-31-13-9-6-10-14-31/h5-14,19-20,22,25,32-36,42,47H,4,15-18,21,23-24H2,1-3H3,(H,43,48)(H,44,46)/t25?,32-,33-,34+,35+,36-,39+/m1/s1
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357732
PNG
(CHEMBL1915991)
Show SMILES CCCO[C@H]1CN[C@H](C1)[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@H](CCc1ccccc1)N1CC[C@](NC(C)=O)(C(C)CC)C1=O
Show InChI InChI=1S/C36H50F2N4O5/c1-5-16-47-29-21-30(39-22-29)33(44)31(19-26-17-27(37)20-28(38)18-26)40-34(45)32(13-12-25-10-8-7-9-11-25)42-15-14-36(35(42)46,23(3)6-2)41-24(4)43/h7-11,17-18,20,23,29-33,39,44H,5-6,12-16,19,21-22H2,1-4H3,(H,40,45)(H,41,43)/t23?,29-,30-,31+,32+,33-,36+/m1/s1
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357716
PNG
(CHEMBL1916166)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](CN2)OCc2cccc(c2)C(F)(F)F)C1=O)NC(C)=O
Show InChI InChI=1S/C41H49F5N4O5/c1-4-25(2)40(49-26(3)51)15-16-50(39(40)54)36(14-13-27-9-6-5-7-10-27)38(53)48-35(20-29-18-31(42)21-32(43)19-29)37(52)34-22-33(23-47-34)55-24-28-11-8-12-30(17-28)41(44,45)46/h5-12,17-19,21,25,33-37,47,52H,4,13-16,20,22-24H2,1-3H3,(H,48,53)(H,49,51)/t25?,33-,34-,35+,36+,37-,40+/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357732
PNG
(CHEMBL1915991)
Show SMILES CCCO[C@H]1CN[C@H](C1)[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@H](CCc1ccccc1)N1CC[C@](NC(C)=O)(C(C)CC)C1=O
Show InChI InChI=1S/C36H50F2N4O5/c1-5-16-47-29-21-30(39-22-29)33(44)31(19-26-17-27(37)20-28(38)18-26)40-34(45)32(13-12-25-10-8-7-9-11-25)42-15-14-36(35(42)46,23(3)6-2)41-24(4)43/h7-11,17-18,20,23,29-33,39,44H,5-6,12-16,19,21-22H2,1-4H3,(H,40,45)(H,41,43)/t23?,29-,30-,31+,32+,33-,36+/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357717
PNG
(CHEMBL1916167)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](CN2)OCc2cccc(c2)C#N)C1=O)NC(C)=O
Show InChI InChI=1S/C41H49F2N5O5/c1-4-26(2)41(47-27(3)49)15-16-48(40(41)52)37(14-13-28-9-6-5-7-10-28)39(51)46-36(20-31-18-32(42)21-33(43)19-31)38(50)35-22-34(24-45-35)53-25-30-12-8-11-29(17-30)23-44/h5-12,17-19,21,26,34-38,45,50H,4,13-16,20,22,24-25H2,1-3H3,(H,46,51)(H,47,49)/t26?,34-,35-,36+,37+,38-,41+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357730
PNG
(CHEMBL1915989)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3cccc(OC)c3CN2)C1=O)NC(C)=O
Show InChI InChI=1S/C39H48F2N4O5/c1-5-24(2)39(44-25(3)46)16-17-45(38(39)49)34(15-14-26-10-7-6-8-11-26)37(48)43-33(20-27-18-29(40)22-30(41)19-27)36(47)32-21-28-12-9-13-35(50-4)31(28)23-42-32/h6-13,18-19,22,24,32-34,36,42,47H,5,14-17,20-21,23H2,1-4H3,(H,43,48)(H,44,46)/t24?,32-,33+,34+,36-,39+/m1/s1
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n/an/a 4.20n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357717
PNG
(CHEMBL1916167)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](CN2)OCc2cccc(c2)C#N)C1=O)NC(C)=O
Show InChI InChI=1S/C41H49F2N5O5/c1-4-26(2)41(47-27(3)49)15-16-48(40(41)52)37(14-13-28-9-6-5-7-10-28)39(51)46-36(20-31-18-32(42)21-33(43)19-31)38(50)35-22-34(24-45-35)53-25-30-12-8-11-29(17-30)23-44/h5-12,17-19,21,26,34-38,45,50H,4,13-16,20,22,24-25H2,1-3H3,(H,46,51)(H,47,49)/t26?,34-,35-,36+,37+,38-,41+/m1/s1
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357737
PNG
(CHEMBL1915996)
Show SMILES CCCO[C@H]1CN[C@H](C1)[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@H](CCc1ccccc1)N1CC[C@H]([C@H](O)CCC)C1=O
Show InChI InChI=1S/C34H47F2N3O5/c1-3-8-31(40)27-13-14-39(34(27)43)30(12-11-22-9-6-5-7-10-22)33(42)38-29(18-23-16-24(35)19-25(36)17-23)32(41)28-20-26(21-37-28)44-15-4-2/h5-7,9-10,16-17,19,26-32,37,40-41H,3-4,8,11-15,18,20-21H2,1-2H3,(H,38,42)/t26-,27-,28-,29+,30+,31-,32-/m1/s1
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n/an/a 4.70n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357721
PNG
(CHEMBL1915978)
Show SMILES CCC[C@@H](O)[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
Show InChI InChI=1S/C36H45F2N3O5/c1-3-8-33(42)30-15-16-41(36(30)45)32(14-13-24-9-5-4-6-10-24)35(44)40-31(20-26-17-27(37)21-28(38)18-26)34(43)23-39-22-25-11-7-12-29(19-25)46-2/h4-7,9-12,17-19,21,30-34,39,42-43H,3,8,13-16,20,22-23H2,1-2H3,(H,40,44)/t30-,31+,32+,33-,34-/m1/s1
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n/an/a 5.20n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357735
PNG
(CHEMBL1915994)
Show SMILES CCCO[C@H]1CN[C@H](C1)[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@H](CCc1ccccc1)N1CC[C@H](CC(C)C)C1=O
Show InChI InChI=1S/C34H47F2N3O4/c1-4-14-43-28-20-29(37-21-28)32(40)30(18-24-16-26(35)19-27(36)17-24)38-33(41)31(11-10-23-8-6-5-7-9-23)39-13-12-25(34(39)42)15-22(2)3/h5-9,16-17,19,22,25,28-32,37,40H,4,10-15,18,20-21H2,1-3H3,(H,38,41)/t25-,28-,29-,30+,31+,32-/m1/s1
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357713
PNG
(CHEMBL1916159)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](CN2)Oc2cccnc2)C1=O)NC(C)=O
Show InChI InChI=1S/C38H47F2N5O5/c1-4-24(2)38(44-25(3)46)14-16-45(37(38)49)34(13-12-26-9-6-5-7-10-26)36(48)43-33(19-27-17-28(39)20-29(40)18-27)35(47)32-21-31(23-42-32)50-30-11-8-15-41-22-30/h5-11,15,17-18,20,22,24,31-35,42,47H,4,12-14,16,19,21,23H2,1-3H3,(H,43,48)(H,44,46)/t24?,31-,32-,33+,34+,35-,38+/m1/s1
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357489
PNG
(CHEMBL1914472)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O)NC(C)=O
Show InChI InChI=1S/C38H48F2N4O5/c1-5-25(2)38(43-26(3)45)16-17-44(37(38)48)34(15-14-27-10-7-6-8-11-27)36(47)42-33(21-29-18-30(39)22-31(40)19-29)35(46)24-41-23-28-12-9-13-32(20-28)49-4/h6-13,18-20,22,25,33-35,41,46H,5,14-17,21,23-24H2,1-4H3,(H,42,47)(H,43,45)/t25?,33-,34-,35+,38-/m0/s1
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n/an/a 6.10n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357742
PNG
(CHEMBL1916001)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](O)CN2)C1=O)NC(C)=O
Show InChI InChI=1S/C33H44F2N4O5/c1-4-20(2)33(38-21(3)40)12-13-39(32(33)44)29(11-10-22-8-6-5-7-9-22)31(43)37-28(30(42)27-18-26(41)19-36-27)16-23-14-24(34)17-25(35)15-23/h5-9,14-15,17,20,26-30,36,41-42H,4,10-13,16,18-19H2,1-3H3,(H,37,43)(H,38,40)/t20?,26-,27-,28+,29+,30-,33+/m1/s1
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n/an/a 6.5n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357728
PNG
(CHEMBL1915985)
Show SMILES CC(C)C[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C1=O)NC(C)=O
Show InChI InChI=1S/C38H46F2N4O4/c1-24(2)22-38(43-25(3)45)15-16-44(37(38)48)34(14-13-26-9-5-4-6-10-26)36(47)42-33(19-27-17-30(39)21-31(40)18-27)35(46)32-20-28-11-7-8-12-29(28)23-41-32/h4-12,17-18,21,24,32-35,41,46H,13-16,19-20,22-23H2,1-3H3,(H,42,47)(H,43,45)/t32-,33+,34+,35-,38+/m1/s1
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n/an/a 8.60n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357718
PNG
(CHEMBL1916168)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](CN2)OCc2ccc(F)cc2)C1=O)NC(C)=O
Show InChI InChI=1S/C40H49F3N4O5/c1-4-25(2)40(46-26(3)48)16-17-47(39(40)51)36(15-12-27-8-6-5-7-9-27)38(50)45-35(20-29-18-31(42)21-32(43)19-29)37(49)34-22-33(23-44-34)52-24-28-10-13-30(41)14-11-28/h5-11,13-14,18-19,21,25,33-37,44,49H,4,12,15-17,20,22-24H2,1-3H3,(H,45,50)(H,46,48)/t25?,33-,34-,35+,36+,37-,40+/m1/s1
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357728
PNG
(CHEMBL1915985)
Show SMILES CC(C)C[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C1=O)NC(C)=O
Show InChI InChI=1S/C38H46F2N4O4/c1-24(2)22-38(43-25(3)45)15-16-44(37(38)48)34(14-13-26-9-5-4-6-10-26)36(47)42-33(19-27-17-30(39)21-31(40)18-27)35(46)32-20-28-11-7-8-12-29(28)23-41-32/h4-12,17-18,21,24,32-35,41,46H,13-16,19-20,22-23H2,1-3H3,(H,42,47)(H,43,45)/t32-,33+,34+,35-,38+/m1/s1
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n/an/a 9.5n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357703
PNG
(CHEMBL1915751)
Show SMILES COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC3CC3)(NC(C)=O)C2=O)c1
Show InChI InChI=1S/C38H46F2N4O5/c1-25(45)43-38(22-27-11-12-27)15-16-44(37(38)48)34(14-13-26-7-4-3-5-8-26)36(47)42-33(20-29-17-30(39)21-31(40)18-29)35(46)24-41-23-28-9-6-10-32(19-28)49-2/h3-10,17-19,21,27,33-35,41,46H,11-16,20,22-24H2,1-2H3,(H,42,47)(H,43,45)/t33-,34-,35+,38-/m0/s1
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357718
PNG
(CHEMBL1916168)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](CN2)OCc2ccc(F)cc2)C1=O)NC(C)=O
Show InChI InChI=1S/C40H49F3N4O5/c1-4-25(2)40(46-26(3)48)16-17-47(39(40)51)36(15-12-27-8-6-5-7-9-27)38(50)45-35(20-29-18-31(42)21-32(43)19-29)37(49)34-22-33(23-44-34)52-24-28-10-13-30(41)14-11-28/h5-11,13-14,18-19,21,25,33-37,44,49H,4,12,15-17,20,22-24H2,1-3H3,(H,45,50)(H,46,48)/t25?,33-,34-,35+,36+,37-,40+/m1/s1
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357703
PNG
(CHEMBL1915751)
Show SMILES COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC3CC3)(NC(C)=O)C2=O)c1
Show InChI InChI=1S/C38H46F2N4O5/c1-25(45)43-38(22-27-11-12-27)15-16-44(37(38)48)34(14-13-26-7-4-3-5-8-26)36(47)42-33(20-29-17-30(39)21-31(40)18-29)35(46)24-41-23-28-9-6-10-32(19-28)49-2/h3-10,17-19,21,27,33-35,41,46H,11-16,20,22-24H2,1-2H3,(H,42,47)(H,43,45)/t33-,34-,35+,38-/m0/s1
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357744
PNG
(CHEMBL1916003)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](O)CN2)C1=O)NC(C)=O
Show InChI InChI=1S/C33H44F2N4O5/c1-4-20(2)33(38-21(3)40)12-13-39(32(33)44)29(11-10-22-8-6-5-7-9-22)31(43)37-28(30(42)27-18-26(41)19-36-27)16-23-14-24(34)17-25(35)15-23/h5-9,14-15,17,20,26-30,36,41-42H,4,10-13,16,18-19H2,1-3H3,(H,37,43)(H,38,40)/t20?,26-,27+,28-,29-,30+,33-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357750
PNG
(CHEMBL1916165)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](CN2)OCc2ccccc2)C1=O)NC(C)=O
Show InChI InChI=1S/C40H50F2N4O5/c1-4-26(2)40(45-27(3)47)17-18-46(39(40)50)36(16-15-28-11-7-5-8-12-28)38(49)44-35(21-30-19-31(41)22-32(42)20-30)37(48)34-23-33(24-43-34)51-25-29-13-9-6-10-14-29/h5-14,19-20,22,26,33-37,43,48H,4,15-18,21,23-25H2,1-3H3,(H,44,49)(H,45,47)/t26?,33-,34-,35+,36+,37-,40+/m1/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 in human HEK293 cells expressing swedish mutant APP


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357746
PNG
(CHEMBL1916005)
Show SMILES CCC[C@@H](O)[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](O)CN2)C1=O
Show InChI InChI=1S/C31H41F2N3O5/c1-2-6-28(38)24-11-12-36(31(24)41)27(10-9-19-7-4-3-5-8-19)30(40)35-26(29(39)25-17-23(37)18-34-25)15-20-13-21(32)16-22(33)14-20/h3-5,7-8,13-14,16,23-29,34,37-39H,2,6,9-12,15,17-18H2,1H3,(H,35,40)/t23-,24+,25+,26-,27-,28+,29+/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357733
PNG
(CHEMBL1915992)
Show SMILES CCCC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](CN2)OCCC)C1=O
Show InChI InChI=1S/C34H47F2N3O4/c1-3-5-11-25-14-15-39(34(25)42)31(13-12-23-9-7-6-8-10-23)33(41)38-30(19-24-17-26(35)20-27(36)18-24)32(40)29-21-28(22-37-29)43-16-4-2/h6-10,17-18,20,25,28-32,37,40H,3-5,11-16,19,21-22H2,1-2H3,(H,38,41)/t25-,28+,29+,30-,31-,32+/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357706
PNG
(CHEMBL1915976)
Show SMILES COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@H](CC(C)C)C2=O)c1
Show InChI InChI=1S/C36H45F2N3O4/c1-24(2)16-28-14-15-41(36(28)44)33(13-12-25-8-5-4-6-9-25)35(43)40-32(20-27-17-29(37)21-30(38)18-27)34(42)23-39-22-26-10-7-11-31(19-26)45-3/h4-11,17-19,21,24,28,32-34,39,42H,12-16,20,22-23H2,1-3H3,(H,40,43)/t28-,32+,33+,34-/m1/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 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357730
PNG
(CHEMBL1915989)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3cccc(OC)c3CN2)C1=O)NC(C)=O
Show InChI InChI=1S/C39H48F2N4O5/c1-5-24(2)39(44-25(3)46)16-17-45(38(39)49)34(15-14-26-10-7-6-8-11-26)37(48)43-33(20-27-18-29(40)22-30(41)19-27)36(47)32-21-28-12-9-13-35(50-4)31(28)23-42-32/h6-13,18-19,22,24,32-34,36,42,47H,5,14-17,20-21,23H2,1-4H3,(H,43,48)(H,44,46)/t24?,32-,33+,34+,36-,39+/m1/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 in human HEK293 cells expressing swedish mutant APP


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357734
PNG
(CHEMBL1915993)
Show SMILES CCCO[C@H]1CN[C@H](C1)[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@H](CCc1ccccc1)N1CC[C@H](C(C)C)C1=O
Show InChI InChI=1S/C33H45F2N3O4/c1-4-14-42-26-19-28(36-20-26)31(39)29(17-23-15-24(34)18-25(35)16-23)37-32(40)30(11-10-22-8-6-5-7-9-22)38-13-12-27(21(2)3)33(38)41/h5-9,15-16,18,21,26-31,36,39H,4,10-14,17,19-20H2,1-3H3,(H,37,40)/t26-,27-,28-,29+,30+,31-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357736
PNG
(CHEMBL1915995)
Show SMILES CCCO[C@H]1CN[C@H](C1)[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@H](CCc1ccccc1)N1CC[C@H](COC)C1=O
Show InChI InChI=1S/C32H43F2N3O5/c1-3-13-42-26-18-27(35-19-26)30(38)28(16-22-14-24(33)17-25(34)15-22)36-31(39)29(10-9-21-7-5-4-6-8-21)37-12-11-23(20-41-2)32(37)40/h4-8,14-15,17,23,26-30,35,38H,3,9-13,16,18-20H2,1-2H3,(H,36,39)/t23-,26-,27-,28+,29+,30-/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357743
PNG
(CHEMBL1916002)
Show SMILES CCCC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](O)CN2)C1=O
Show InChI InChI=1S/C31H41F2N3O4/c1-2-3-9-22-12-13-36(31(22)40)28(11-10-20-7-5-4-6-8-20)30(39)35-27(29(38)26-18-25(37)19-34-26)16-21-14-23(32)17-24(33)15-21/h4-8,14-15,17,22,25-29,34,37-38H,2-3,9-13,16,18-19H2,1H3,(H,35,39)/t22-,25+,26+,27-,28-,29+/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357727
PNG
(CHEMBL1915984)
Show SMILES CCC[C@@H](O)[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
Show InChI InChI=1S/C29H39F2N3O5/c1-4-6-26(35)24-9-10-34(29(24)38)18(2)28(37)33-25(14-20-11-21(30)15-22(31)12-20)27(36)17-32-16-19-7-5-8-23(13-19)39-3/h5,7-8,11-13,15,18,24-27,32,35-36H,4,6,9-10,14,16-17H2,1-3H3,(H,33,37)/t18-,24+,25-,26+,27+/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357722
PNG
(CHEMBL1915979)
Show SMILES COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@@](CC3CC3)(NC(C)=O)C2=O)c1
Show InChI InChI=1S/C31H40F2N4O5/c1-19(37-10-9-31(30(37)41,36-20(2)38)16-21-7-8-21)29(40)35-27(14-23-11-24(32)15-25(33)12-23)28(39)18-34-17-22-5-4-6-26(13-22)42-3/h4-6,11-13,15,19,21,27-28,34,39H,7-10,14,16-18H2,1-3H3,(H,35,40)(H,36,38)/t19-,27-,28+,31-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357742
PNG
(CHEMBL1916001)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](O)CN2)C1=O)NC(C)=O
Show InChI InChI=1S/C33H44F2N4O5/c1-4-20(2)33(38-21(3)40)12-13-39(32(33)44)29(11-10-22-8-6-5-7-9-22)31(43)37-28(30(42)27-18-26(41)19-36-27)16-23-14-24(34)17-25(35)15-23/h5-9,14-15,17,20,26-30,36,41-42H,4,10-13,16,18-19H2,1-3H3,(H,37,43)(H,38,40)/t20?,26-,27-,28+,29+,30-,33+/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357708
PNG
(CHEMBL1916006)
Show SMILES CCC(C)[C@]1(CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](O)CN2)C1=O)NC(C)=O
Show InChI InChI=1S/C26H38F2N4O5/c1-5-14(2)26(31-16(4)33)6-7-32(25(26)37)15(3)24(36)30-22(23(35)21-12-20(34)13-29-21)10-17-8-18(27)11-19(28)9-17/h8-9,11,14-15,20-23,29,34-35H,5-7,10,12-13H2,1-4H3,(H,30,36)(H,31,33)/t14?,15-,20-,21+,22-,23+,26-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357707
PNG
(CHEMBL1915977)
Show SMILES COC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
Show InChI InChI=1S/C34H41F2N3O5/c1-43-22-26-13-14-39(34(26)42)31(12-11-23-7-4-3-5-8-23)33(41)38-30(18-25-15-27(35)19-28(36)16-25)32(40)21-37-20-24-9-6-10-29(17-24)44-2/h3-10,15-17,19,26,30-32,37,40H,11-14,18,20-22H2,1-2H3,(H,38,41)/t26-,30+,31+,32-/m1/s1
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n/an/a 32n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357714
PNG
(CHEMBL1916163)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](N)CN2)C1=O)NC(C)=O
Show InChI InChI=1S/C33H45F2N5O4/c1-4-20(2)33(39-21(3)41)12-13-40(32(33)44)29(11-10-22-8-6-5-7-9-22)31(43)38-28(30(42)27-18-26(36)19-37-27)16-23-14-24(34)17-25(35)15-23/h5-9,14-15,17,20,26-30,37,42H,4,10-13,16,18-19,36H2,1-3H3,(H,38,43)(H,39,41)/t20?,26-,27-,28+,29+,30-,33+/m1/s1
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n/an/a 34n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357740
PNG
(CHEMBL1915999)
Show SMILES CCCO[C@H]1CN[C@H](C1)[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@H](C)N1CC[C@H](CC(C)C)C1=O
Show InChI InChI=1S/C27H41F2N3O4/c1-5-8-36-22-14-23(30-15-22)25(33)24(12-18-10-20(28)13-21(29)11-18)31-26(34)17(4)32-7-6-19(27(32)35)9-16(2)3/h10-11,13,16-17,19,22-25,30,33H,5-9,12,14-15H2,1-4H3,(H,31,34)/t17-,19+,22+,23+,24-,25+/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357704
PNG
(CHEMBL1915974)
Show SMILES CCCC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
Show InChI InChI=1S/C36H45F2N3O4/c1-3-4-12-28-16-17-41(36(28)44)33(15-14-25-9-6-5-7-10-25)35(43)40-32(21-27-18-29(37)22-30(38)19-27)34(42)24-39-23-26-11-8-13-31(20-26)45-2/h5-11,13,18-20,22,28,32-34,39,42H,3-4,12,14-17,21,23-24H2,1-2H3,(H,40,43)/t28-,32-,33-,34+/m0/s1
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n/an/a 38n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357710
PNG
(CHEMBL1916156)
Show SMILES CCC[C@@H](O)[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](O)CN2)C1=O
Show InChI InChI=1S/C24H35F2N3O5/c1-3-4-21(31)18-5-6-29(24(18)34)13(2)23(33)28-20(22(32)19-11-17(30)12-27-19)9-14-7-15(25)10-16(26)8-14/h7-8,10,13,17-22,27,30-32H,3-6,9,11-12H2,1-2H3,(H,28,33)/t13-,17-,18+,19+,20-,21+,22+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357722
PNG
(CHEMBL1915979)
Show SMILES COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@@](CC3CC3)(NC(C)=O)C2=O)c1
Show InChI InChI=1S/C31H40F2N4O5/c1-19(37-10-9-31(30(37)41,36-20(2)38)16-21-7-8-21)29(40)35-27(14-23-11-24(32)15-25(33)12-23)28(39)18-34-17-22-5-4-6-26(13-22)42-3/h4-6,11-13,15,19,21,27-28,34,39H,7-10,14,16-18H2,1-3H3,(H,35,40)(H,36,38)/t19-,27-,28+,31-/m0/s1
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n/an/a 46n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357737
PNG
(CHEMBL1915996)
Show SMILES CCCO[C@H]1CN[C@H](C1)[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@H](CCc1ccccc1)N1CC[C@H]([C@H](O)CCC)C1=O
Show InChI InChI=1S/C34H47F2N3O5/c1-3-8-31(40)27-13-14-39(34(27)43)30(12-11-22-9-6-5-7-10-22)33(42)38-29(18-23-16-24(35)19-25(36)17-23)32(41)28-20-26(21-37-28)44-15-4-2/h5-7,9-10,16-17,19,26-32,37,40-41H,3-4,8,11-15,18,20-21H2,1-2H3,(H,38,42)/t26-,27-,28-,29+,30+,31-,32-/m1/s1
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n/an/a 48n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP


Bioorg Med Chem Lett 21: 6916-24 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.109
BindingDB Entry DOI: 10.7270/Q2J38T0K
More data for this
Ligand-Target Pair
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