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PubMed code 21974952

Compile data set for download or QSAR
Found 31 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 (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 |r|
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 2n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from recombinant human BACE-1


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
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 |r|
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 3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by ELI...


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357483
PNG
(CHEMBL1914607)
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)S(=O)(=O)Cc2ccc(F)cc2)C1=O)NC(C)=O |r|
Show InChI InChI=1S/C40H49F3N4O6S/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)54(52,53)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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n/an/a 3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by imm...


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357476
PNG
(CHEMBL1917907)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2Cc3cccc(OC)c3CN2)C1=O)NC(C)=O |r|
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-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357491
PNG
(CHEMBL1917913)
Show SMILES CCCS(=O)(=O)[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 |r|
Show InChI InChI=1S/C36H50F2N4O6S/c1-5-16-49(47,48)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 Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by imm...


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357488
PNG
(CHEMBL1917902)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)C1=O)NC(C)=O |r|
Show InChI InChI=1S/C38H50N4O5/c1-5-27(2)38(41-28(3)43)21-22-42(37(38)46)34(20-19-29-13-8-6-9-14-29)36(45)40-33(24-30-15-10-7-11-16-30)35(44)26-39-25-31-17-12-18-32(23-31)47-4/h6-18,23,27,33-35,39,44H,5,19-22,24-26H2,1-4H3,(H,40,45)(H,41,43)/t27?,33-,34-,35+,38-/m0/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from recombinant human BACE-1


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357474
PNG
(CHEMBL1917905)
Show SMILES CC(C)C[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2Cc3ccccc3CN2)C1=O)NC(C)=O |r|
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-/m0/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357474
PNG
(CHEMBL1917905)
Show SMILES CC(C)C[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2Cc3ccccc3CN2)C1=O)NC(C)=O |r|
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-/m0/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by imm...


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357488
PNG
(CHEMBL1917902)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)C1=O)NC(C)=O |r|
Show InChI InChI=1S/C38H50N4O5/c1-5-27(2)38(41-28(3)43)21-22-42(37(38)46)34(20-19-29-13-8-6-9-14-29)36(45)40-33(24-30-15-10-7-11-16-30)35(44)26-39-25-31-17-12-18-32(23-31)47-4/h6-18,23,27,33-35,39,44H,5,19-22,24-26H2,1-4H3,(H,40,45)(H,41,43)/t27?,33-,34-,35+,38-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by ELI...


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357482
PNG
(CHEMBL1917916)
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)S(=O)(=O)c2ccccc2)C1=O)NC(C)=O |r|
Show InChI InChI=1S/C39H48F2N4O6S/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)52(50,51)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 Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by imm...


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357490
PNG
(CHEMBL1917912)
Show SMILES CCCS[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 |r|
Show InChI InChI=1S/C36H50F2N4O4S/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 Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by imm...


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357475
PNG
(CHEMBL1917906)
Show SMILES CCCOc1cccc2CC(NCc12)[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 |r|
Show InChI InChI=1S/C41H52F2N4O5/c1-5-19-52-37-14-10-13-30-23-34(44-25-33(30)37)38(49)35(22-29-20-31(42)24-32(43)21-29)45-39(50)36(16-15-28-11-8-7-9-12-28)47-18-17-41(40(47)51,26(3)6-2)46-27(4)48/h7-14,20-21,24,26,34-36,38,44,49H,5-6,15-19,22-23,25H2,1-4H3,(H,45,50)(H,46,48)/t26?,34?,35-,36-,38+,41-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357476
PNG
(CHEMBL1917907)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2Cc3cccc(OC)c3CN2)C1=O)NC(C)=O |r|
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-/m0/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by imm...


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357480
PNG
(CHEMBL1917914)
Show SMILES CCCS(=O)(=O)[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 |r|
Show InChI InChI=1S/C36H50F2N4O6S/c1-5-16-49(47,48)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-/m0/s1
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n/an/a 45n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by imm...


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357472
PNG
(CHEMBL1917903)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2Cc3ccccc3CN2)C1=O)NC(C)=O |r|
Show InChI InChI=1S/C38H46F2N4O4/c1-4-24(2)38(43-25(3)45)16-17-44(37(38)48)34(15-14-26-10-6-5-7-11-26)36(47)42-33(20-27-18-30(39)22-31(40)19-27)35(46)32-21-28-12-8-9-13-29(28)23-41-32/h5-13,18-19,22,24,32-35,41,46H,4,14-17,20-21,23H2,1-3H3,(H,42,47)(H,43,45)/t24?,32?,33-,34-,35+,38-/m0/s1
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n/an/a 54n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357481
PNG
(CHEMBL1917915)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)-c1ncco1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)S(=O)(=O)CCC |r|
Show InChI InChI=1S/C33H42F2N4O6S/c1-4-8-39(9-5-2)33(42)24-16-22(15-23(17-24)32-36-7-10-45-32)31(41)38-29(14-21-12-25(34)18-26(35)13-21)30(40)28-19-27(20-37-28)46(43,44)11-6-3/h7,10,12-13,15-18,27-30,37,40H,4-6,8-9,11,14,19-20H2,1-3H3,(H,38,41)/t27-,28-,29+,30-/m1/s1
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n/an/a 68n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by imm...


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357470
PNG
(CHEMBL1917900)
Show SMILES CCC(C)[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NCCCCc1ccccc1 |r|
Show InChI InChI=1S/C36H56N4O4/c1-6-26(4)33(37)36(44)39-30(21-20-29-17-11-8-12-18-29)35(43)40-31(23-25(2)3)32(41)24-27(5)34(42)38-22-14-13-19-28-15-9-7-10-16-28/h7-12,15-18,25-27,30-33,41H,6,13-14,19-24,37H2,1-5H3,(H,38,42)(H,39,44)(H,40,43)/t26?,27-,30+,31+,32+,33+/m1/s1
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n/an/a 88n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357472
PNG
(CHEMBL1917903)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2Cc3ccccc3CN2)C1=O)NC(C)=O |r|
Show InChI InChI=1S/C38H46F2N4O4/c1-4-24(2)38(43-25(3)45)16-17-44(37(38)48)34(15-14-26-10-6-5-7-11-26)36(47)42-33(20-27-18-30(39)22-31(40)19-27)35(46)32-21-28-12-8-9-13-29(28)23-41-32/h5-13,18-19,22,24,32-35,41,46H,4,14-17,20-21,23H2,1-3H3,(H,42,47)(H,43,45)/t24?,32?,33-,34-,35+,38-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by imm...


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357477
PNG
(CHEMBL1917908)
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 |r|
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-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357475
PNG
(CHEMBL1917906)
Show SMILES CCCOc1cccc2CC(NCc12)[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 |r|
Show InChI InChI=1S/C41H52F2N4O5/c1-5-19-52-37-14-10-13-30-23-34(44-25-33(30)37)38(49)35(22-29-20-31(42)24-32(43)21-29)45-39(50)36(16-15-28-11-8-7-9-12-28)47-18-17-41(40(47)51,26(3)6-2)46-27(4)48/h7-14,20-21,24,26,34-36,38,44,49H,5-6,15-19,22-23,25H2,1-4H3,(H,45,50)(H,46,48)/t26?,34?,35-,36-,38+,41-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by imm...


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357471
PNG
(CHEMBL1917901)
Show SMILES CCC(C)[C@@]1(N)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NCCCCc2ccccc2)C1=O |r|
Show InChI InChI=1S/C38H58N4O4/c1-6-29(5)38(39)22-24-42(37(38)46)33(21-20-31-17-11-8-12-18-31)36(45)41-32(25-27(2)3)34(43)26-28(4)35(44)40-23-14-13-19-30-15-9-7-10-16-30/h7-12,15-18,27-29,32-34,43H,6,13-14,19-26,39H2,1-5H3,(H,40,44)(H,41,45)/t28-,29?,32+,33+,34+,38+/m1/s1
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n/an/a 141n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357484
PNG
(CHEMBL1914608)
Show SMILES CCCC[C@@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](CN2)S(=O)(=O)CCC)C1=O |r|
Show InChI InChI=1S/C27H41F2N3O5S/c1-4-6-7-19-8-9-32(27(19)35)17(3)26(34)31-24(13-18-11-20(28)14-21(29)12-18)25(33)23-15-22(16-30-23)38(36,37)10-5-2/h11-12,14,17,19,22-25,30,33H,4-10,13,15-16H2,1-3H3,(H,31,34)/t17-,19+,22+,23+,24-,25+/m0/s1
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n/an/a>330n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by imm...


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357473
PNG
(CHEMBL1917904)
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]2Cc3ccccc3CN2)C1=O)NC(C)=O |r|
Show InChI InChI=1S/C38H46F2N4O4/c1-4-24(2)38(43-25(3)45)16-17-44(37(38)48)34(15-14-26-10-6-5-7-11-26)36(47)42-33(20-27-18-30(39)22-31(40)19-27)35(46)32-21-28-12-8-9-13-29(28)23-41-32/h5-13,18-19,22,24,32-35,41,46H,4,14-17,20-21,23H2,1-3H3,(H,42,47)(H,43,45)/t24?,32-,33-,34-,35+,38-/m0/s1
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n/an/a 600n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357487
PNG
(CHEMBL1915988)
Show SMILES CCCC[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C1=O |r|
Show InChI InChI=1S/C29H37F2N3O3/c1-3-4-7-20-10-11-34(29(20)37)18(2)28(36)33-26(14-19-12-23(30)16-24(31)13-19)27(35)25-15-21-8-5-6-9-22(21)17-32-25/h5-6,8-9,12-13,16,18,20,25-27,32,35H,3-4,7,10-11,14-15,17H2,1-2H3,(H,33,36)/t18-,20-,25+,26-,27+/m0/s1
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n/an/a 720n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by imm...


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357478
PNG
(CHEMBL1917909)
Show SMILES CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2Cc3cccc(O)c3CN2)C1=O)NC(C)=O |r|
Show InChI InChI=1S/C38H46F2N4O5/c1-4-23(2)38(43-24(3)45)15-16-44(37(38)49)33(14-13-25-9-6-5-7-10-25)36(48)42-32(19-26-17-28(39)21-29(40)18-26)35(47)31-20-27-11-8-12-34(46)30(27)22-41-31/h5-12,17-18,21,23,31-33,35,41,46-47H,4,13-16,19-20,22H2,1-3H3,(H,42,48)(H,43,45)/t23?,31?,32-,33-,35+,38-/m0/s1
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n/an/a 870n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357486
PNG
(CHEMBL1915987)
Show SMILES CCCC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C1=O |r|
Show InChI InChI=1S/C36H43F2N3O3/c1-2-3-11-26-16-17-41(36(26)44)33(15-14-24-9-5-4-6-10-24)35(43)40-32(20-25-18-29(37)22-30(38)19-25)34(42)31-21-27-12-7-8-13-28(27)23-39-31/h4-10,12-13,18-19,22,26,31-34,39,42H,2-3,11,14-17,20-21,23H2,1H3,(H,40,43)/t26-,31+,32-,33-,34+/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357479
PNG
(CHEMBL1917910)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1Cc2ccccc2CN1 |r|
Show InChI InChI=1S/C32H37F2N3O3/c1-3-12-37(13-4-2)32(40)24-11-7-10-23(17-24)31(39)36-29(16-21-14-26(33)19-27(34)15-21)30(38)28-18-22-8-5-6-9-25(22)20-35-28/h5-11,14-15,17,19,28-30,35,38H,3-4,12-13,16,18,20H2,1-2H3,(H,36,39)/t28-,29+,30-/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357485
PNG
(CHEMBL1917911)
Show SMILES CCCCN(C)C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)c2cccnc12 |r|
Show InChI InChI=1S/C32H35F2N5O3/c1-3-4-12-38(2)32(42)39-19-26(25-10-7-11-35-30(25)39)31(41)37-28(15-20-13-23(33)17-24(34)14-20)29(40)27-16-21-8-5-6-9-22(21)18-36-27/h5-11,13-14,17,19,27-29,36,40H,3-4,12,15-16,18H2,1-2H3,(H,37,41)/t27-,28+,29-/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357486
PNG
(CHEMBL1915987)
Show SMILES CCCC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C1=O |r|
Show InChI InChI=1S/C36H43F2N3O3/c1-2-3-11-26-16-17-41(36(26)44)33(15-14-24-9-5-4-6-10-24)35(43)40-32(20-25-18-29(37)22-30(38)19-25)34(42)31-21-27-12-7-8-13-28(27)23-39-31/h4-10,12-13,18-19,22,26,31-34,39,42H,2-3,11,14-17,20-21,23H2,1H3,(H,40,43)/t26-,31+,32-,33-,34+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by imm...


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50357487
PNG
(CHEMBL1915988)
Show SMILES CCCC[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C1=O |r|
Show InChI InChI=1S/C29H37F2N3O3/c1-3-4-7-20-10-11-34(29(20)37)18(2)28(36)33-26(14-19-12-23(30)16-24(31)13-19)27(35)25-15-21-8-5-6-9-22(21)17-32-25/h5-6,8-9,12-13,16,18,20,25-27,32,35H,3-4,7,10-11,14-15,17H2,1-2H3,(H,33,36)/t18-,20-,25+,26-,27+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.60E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE-1


Bioorg Med Chem Lett 21: 6909-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.116
BindingDB Entry DOI: 10.7270/Q2GB24G3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%