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16 similar compounds to monomer 16758

Compile data set for download or QSAR
Wt: 559.6
BDBM15790
Wt: 589.6
BDBM16756
Wt: 603.6
BDBM16757
Wt: 631.7
BDBM16759
Wt: 659.8
BDBM16760
Wt: 657.7
BDBM16761
Wt: 673.8
BDBM16762
Wt: 659.8
BDBM16763
Wt: 607.7
BDBM16764
Wt: 643.7
BDBM16765
Wt: 671.8
BDBM16766
Wt: 629.7
BDBM16767
Wt: 685.8
BDBM16768
Wt: 719.8
BDBM16769
Wt: 657.7
BDBM50152294
Displayed 1 to 15 (of 16 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 20 hits for monomerid = 15790,16756,16757,16759,16760,16761,16762,16763,16764,16765,16766,16767,16768,16769,50152294   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM15790
PNG
(3-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](C)C(=O)NCC(C)C
Show InChI InChI=1/C31H43F2N3O4/c1-6-11-36(12-7-2)31(40)24-10-8-9-23(17-24)30(39)35-27(16-22-14-25(32)18-26(33)15-22)28(37)13-21(5)29(38)34-19-20(3)4/h8-10,14-15,17-18,20-21,27-28,37H,6-7,11-13,16,19H2,1-5H3,(H,34,38)(H,35,39)/t21-,27+,28+/s2
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n/an/a 30n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...


J Med Chem 50: 776-81 (2007)


Article DOI: 10.1021/jm061242y
BindingDB Entry DOI: 10.7270/Q2K935TZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM15790
PNG
(3-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](C)C(=O)NCC(C)C
Show InChI InChI=1/C31H43F2N3O4/c1-6-11-36(12-7-2)31(40)24-10-8-9-23(17-24)30(39)35-27(16-22-14-25(32)18-26(33)15-22)28(37)13-21(5)29(38)34-19-20(3)4/h8-10,14-15,17-18,20-21,27-28,37H,6-7,11-13,16,19H2,1-5H3,(H,34,38)(H,35,39)/t21-,27+,28+/s2
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Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


Bioorg Med Chem Lett 18: 1643-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.056
BindingDB Entry DOI: 10.7270/Q2J38S96
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16757
PNG
(4-[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(diprop...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](CC)C(=O)NCCCC(O)=O
Show InChI InChI=1/C32H43F2N3O6/c1-4-13-37(14-5-2)32(43)24-10-7-9-23(18-24)31(42)36-27(17-21-15-25(33)20-26(34)16-21)28(38)19-22(6-3)30(41)35-12-8-11-29(39)40/h7,9-10,15-16,18,20,22,27-28,38H,4-6,8,11-14,17,19H2,1-3H3,(H,35,41)(H,36,42)(H,39,40)/t22-,27+,28+/s2
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Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...


J Med Chem 47: 158-64 (2004)


Article DOI: 10.1021/jm0304008
BindingDB Entry DOI: 10.7270/Q2G73BZ6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16759
PNG
(6-[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(diprop...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](CC)C(=O)NCCCCCC(O)=O
Show InChI InChI=1/C34H47F2N3O6/c1-4-15-39(16-5-2)34(45)26-12-10-11-25(20-26)33(44)38-29(19-23-17-27(35)22-28(36)18-23)30(40)21-24(6-3)32(43)37-14-9-7-8-13-31(41)42/h10-12,17-18,20,22,24,29-30,40H,4-9,13-16,19,21H2,1-3H3,(H,37,43)(H,38,44)(H,41,42)/t24-,29+,30+/s2
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n/an/a 240n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...


J Med Chem 47: 158-64 (2004)


Article DOI: 10.1021/jm0304008
BindingDB Entry DOI: 10.7270/Q2G73BZ6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16760
PNG
(8-[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(diprop...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](CC)C(=O)NCCCCCCCC(O)=O
Show InChI InChI=1/C36H51F2N3O6/c1-4-17-41(18-5-2)36(47)28-14-12-13-27(22-28)35(46)40-31(21-25-19-29(37)24-30(38)20-25)32(42)23-26(6-3)34(45)39-16-11-9-7-8-10-15-33(43)44/h12-14,19-20,22,24,26,31-32,42H,4-11,15-18,21,23H2,1-3H3,(H,39,45)(H,40,46)(H,43,44)/t26-,31+,32+/s2
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n/an/a 200n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...


J Med Chem 47: 158-64 (2004)


Article DOI: 10.1021/jm0304008
BindingDB Entry DOI: 10.7270/Q2G73BZ6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16761
PNG
(4-{[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(dipro...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](CC)C(=O)NC[C@H]1CC[C@@H](CC1)C(O)=O
Show InChI InChI=1/C36H49F2N3O6/c1-4-14-41(15-5-2)35(45)28-9-7-8-27(19-28)34(44)40-31(18-24-16-29(37)21-30(38)17-24)32(42)20-25(6-3)33(43)39-22-23-10-12-26(13-11-23)36(46)47/h7-9,16-17,19,21,23,25-26,31-32,42H,4-6,10-15,18,20,22H2,1-3H3,(H,39,43)(H,40,44)(H,46,47)/t23-,25-,26-,31+,32+/s2
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n/an/a 50n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...


J Med Chem 47: 158-64 (2004)


Article DOI: 10.1021/jm0304008
BindingDB Entry DOI: 10.7270/Q2G73BZ6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16762
PNG
(Hydroxyethylene-Based Peptidomimetic Inhibitor, 12...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](CC)C(=O)NCCCCCCCC(=O)OC
Show InChI InChI=1/C37H53F2N3O6/c1-5-18-42(19-6-2)37(47)29-15-13-14-28(23-29)36(46)41-32(22-26-20-30(38)25-31(39)21-26)33(43)24-27(7-3)35(45)40-17-12-10-8-9-11-16-34(44)48-4/h13-15,20-21,23,25,27,32-33,43H,5-12,16-19,22,24H2,1-4H3,(H,40,45)(H,41,46)/t27-,32+,33+/s2
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n/an/a 410n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...


J Med Chem 47: 158-64 (2004)


Article DOI: 10.1021/jm0304008
BindingDB Entry DOI: 10.7270/Q2G73BZ6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16763
PNG
(3-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-5-{[(1R,3R,...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](CC)C(=O)N[C@@H]1C[C@@H](C[C@@H](C1)OC)OC
Show InChI InChI=1/C36H51F2N3O6/c1-6-12-41(13-7-2)36(45)26-11-9-10-25(17-26)35(44)40-32(16-23-14-27(37)19-28(38)15-23)33(42)18-24(8-3)34(43)39-29-20-30(46-4)22-31(21-29)47-5/h9-11,14-15,17,19,24,29-33,42H,6-8,12-13,16,18,20-22H2,1-5H3,(H,39,43)(H,40,44)/t24-,29-,30+,31-,32+,33+/s2
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n/an/a 6.60E+3n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...


J Med Chem 47: 158-64 (2004)


Article DOI: 10.1021/jm0304008
BindingDB Entry DOI: 10.7270/Q2G73BZ6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16764
PNG
(3-N-[(2S,3S,5R)-5-(benzylcarbamoyl)-1-(3,5-difluor...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](CC)C(=O)NCc1ccccc1
Show InChI InChI=1/C35H43F2N3O4/c1-4-15-40(16-5-2)35(44)28-14-10-13-27(20-28)34(43)39-31(19-25-17-29(36)22-30(37)18-25)32(41)21-26(6-3)33(42)38-23-24-11-8-7-9-12-24/h7-14,17-18,20,22,26,31-32,41H,4-6,15-16,19,21,23H2,1-3H3,(H,38,42)(H,39,43)/t26-,31+,32+/s2
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n/an/a 1.40E+3n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...


J Med Chem 47: 158-64 (2004)


Article DOI: 10.1021/jm0304008
BindingDB Entry DOI: 10.7270/Q2G73BZ6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16765
PNG
(4-{[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(dipro...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](C)C(=O)NC[C@H]1CC[C@@H](CC1)C(O)=O
Show InChI InChI=1/C35H47F2N3O6/c1-4-13-40(14-5-2)34(44)27-8-6-7-26(19-27)33(43)39-30(18-24-16-28(36)20-29(37)17-24)31(41)15-22(3)32(42)38-21-23-9-11-25(12-10-23)35(45)46/h6-8,16-17,19-20,22-23,25,30-31,41H,4-5,9-15,18,21H2,1-3H3,(H,38,42)(H,39,43)(H,45,46)/t22-,23-,25-,30+,31+/s2
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n/an/a 26n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...


J Med Chem 47: 158-64 (2004)


Article DOI: 10.1021/jm0304008
BindingDB Entry DOI: 10.7270/Q2G73BZ6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16766
PNG
(4-{[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(dipro...)
Show SMILES CCC[C@H](C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cccc(c1)C(=O)N(CCC)CCC)C(=O)NC[C@H]1CC[C@@H](CC1)C(O)=O
Show InChI InChI=1/C37H51F2N3O6/c1-4-8-27(34(44)40-23-24-11-13-26(14-12-24)37(47)48)21-33(43)32(19-25-17-30(38)22-31(39)18-25)41-35(45)28-9-7-10-29(20-28)36(46)42(15-5-2)16-6-3/h7,9-10,17-18,20,22,24,26-27,32-33,43H,4-6,8,11-16,19,21,23H2,1-3H3,(H,40,44)(H,41,45)(H,47,48)/t24-,26-,27-,32+,33+/s2
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n/an/a 45n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...


J Med Chem 47: 158-64 (2004)


Article DOI: 10.1021/jm0304008
BindingDB Entry DOI: 10.7270/Q2G73BZ6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16767
PNG
(4-{[(4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(dipropyl...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CCC(=O)NC[C@H]1CC[C@@H](CC1)C(O)=O
Show InChI InChI=1/C34H45F2N3O6/c1-3-14-39(15-4-2)33(43)26-7-5-6-25(19-26)32(42)38-29(18-23-16-27(35)20-28(36)17-23)30(40)12-13-31(41)37-21-22-8-10-24(11-9-22)34(44)45/h5-7,16-17,19-20,22,24,29-30,40H,3-4,8-15,18,21H2,1-2H3,(H,37,41)(H,38,42)(H,44,45)/t22-,24-,29-,30-/s2
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Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...


J Med Chem 47: 158-64 (2004)


Article DOI: 10.1021/jm0304008
BindingDB Entry DOI: 10.7270/Q2G73BZ6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16768
PNG
(4-{[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(dipro...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](CC(C)C)C(=O)NC[C@H]1CC[C@@H](CC1)C(O)=O
Show InChI InChI=1/C38H53F2N3O6/c1-5-14-43(15-6-2)37(47)29-9-7-8-28(20-29)36(46)42-33(19-26-17-31(39)22-32(40)18-26)34(44)21-30(16-24(3)4)35(45)41-23-25-10-12-27(13-11-25)38(48)49/h7-9,17-18,20,22,24-25,27,30,33-34,44H,5-6,10-16,19,21,23H2,1-4H3,(H,41,45)(H,42,46)(H,48,49)/t25-,27-,30-,33+,34+/s2
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n/an/a 310n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...


J Med Chem 47: 158-64 (2004)


Article DOI: 10.1021/jm0304008
BindingDB Entry DOI: 10.7270/Q2G73BZ6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16769
PNG
(4-{[(2R,4S,5S)-2-benzyl-6-(3,5-difluorophenyl)-5-{...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC[C@H]1CC[C@@H](CC1)C(O)=O
Show InChI InChI=1/C41H51F2N3O6/c1-3-17-46(18-4-2)40(50)32-12-8-11-31(23-32)39(49)45-36(22-29-20-34(42)25-35(43)21-29)37(47)24-33(19-27-9-6-5-7-10-27)38(48)44-26-28-13-15-30(16-14-28)41(51)52/h5-12,20-21,23,25,28,30,33,36-37,47H,3-4,13-19,22,24,26H2,1-2H3,(H,44,48)(H,45,49)(H,51,52)/t28-,30-,33-,36+,37+/s2
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n/an/a 2.70E+4n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...


J Med Chem 47: 158-64 (2004)


Article DOI: 10.1021/jm0304008
BindingDB Entry DOI: 10.7270/Q2G73BZ6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM15790
PNG
(3-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](C)C(=O)NCC(C)C
Show InChI InChI=1/C31H43F2N3O4/c1-6-11-36(12-7-2)31(40)24-10-8-9-23(17-24)30(39)35-27(16-22-14-25(32)18-26(33)15-22)28(37)13-21(5)29(38)34-19-20(3)4/h8-10,14-15,17-18,20-21,27-28,37H,6-7,11-13,16,19H2,1-5H3,(H,34,38)(H,35,39)/t21-,27+,28+/s2
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n/an/a 30n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...


J Med Chem 47: 158-64 (2004)


Article DOI: 10.1021/jm0304008
BindingDB Entry DOI: 10.7270/Q2G73BZ6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16764
PNG
(3-N-[(2S,3S,5R)-5-(benzylcarbamoyl)-1-(3,5-difluor...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](CC)C(=O)NCc1ccccc1
Show InChI InChI=1/C35H43F2N3O4/c1-4-15-40(16-5-2)35(44)28-14-10-13-27(20-28)34(43)39-31(19-25-17-29(36)22-30(37)18-25)32(41)21-26(6-3)33(42)38-23-24-11-8-7-9-12-24/h7-14,17-18,20,22,26,31-32,41H,4-6,15-16,19,21,23H2,1-3H3,(H,38,42)(H,39,43)/t26-,31+,32+/s2
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n/an/a 1.40E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against Beta-secretase


Bioorg Med Chem Lett 14: 4843-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.044
BindingDB Entry DOI: 10.7270/Q2M32WJX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16756
PNG
(3-[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(diprop...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](CC)C(=O)NCCC(O)=O
Show InChI InChI=1/C31H41F2N3O6/c1-4-12-36(13-5-2)31(42)23-9-7-8-22(17-23)30(41)35-26(16-20-14-24(32)19-25(33)15-20)27(37)18-21(6-3)29(40)34-11-10-28(38)39/h7-9,14-15,17,19,21,26-27,37H,4-6,10-13,16,18H2,1-3H3,(H,34,40)(H,35,41)(H,38,39)/t21-,26+,27+/s2
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n/an/a 2.80E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against Beta-secretase


Bioorg Med Chem Lett 14: 4843-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.044
BindingDB Entry DOI: 10.7270/Q2M32WJX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16763
PNG
(3-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-5-{[(1R,3R,...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](CC)C(=O)N[C@@H]1C[C@@H](C[C@@H](C1)OC)OC
Show InChI InChI=1/C36H51F2N3O6/c1-6-12-41(13-7-2)36(45)26-11-9-10-25(17-26)35(44)40-32(16-23-14-27(37)19-28(38)15-23)33(42)18-24(8-3)34(43)39-29-20-30(46-4)22-31(21-29)47-5/h9-11,14-15,17,19,24,29-33,42H,6-8,12-13,16,18,20-22H2,1-5H3,(H,39,43)(H,40,44)/t24-,29-,30+,31-,32+,33+/s2
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n/an/a 6.60E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against Beta-secretase


Bioorg Med Chem Lett 14: 4843-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.044
BindingDB Entry DOI: 10.7270/Q2M32WJX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50152294
PNG
(4-[5-(3,5-difluorophenyl)-4-(3-dipropylcarbamoylph...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](CC)C(=O)NC[C@H]1CCC(CC1)C(O)=O
Show InChI InChI=1S/C36H49F2N3O6/c1-4-14-41(15-5-2)35(45)28-9-7-8-27(19-28)34(44)40-31(18-24-16-29(37)21-30(38)17-24)32(42)20-25(6-3)33(43)39-22-23-10-12-26(13-11-23)36(46)47/h7-9,16-17,19,21,23,25-26,31-32,42H,4-6,10-15,18,20,22H2,1-3H3,(H,39,43)(H,40,44)(H,46,47)/t23-,25-,26?,31+,32+/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against Beta-secretase


Bioorg Med Chem Lett 14: 4843-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.044
BindingDB Entry DOI: 10.7270/Q2M32WJX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16756
PNG
(3-[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(diprop...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](CC)C(=O)NCCC(O)=O
Show InChI InChI=1/C31H41F2N3O6/c1-4-12-36(13-5-2)31(42)23-9-7-8-22(17-23)30(41)35-26(16-20-14-24(32)19-25(33)15-20)27(37)18-21(6-3)29(40)34-11-10-28(38)39/h7-9,14-15,17,19,21,26-27,37H,4-6,10-13,16,18H2,1-3H3,(H,34,40)(H,35,41)(H,38,39)/t21-,26+,27+/s2
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n/an/a 2.80E+3n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...


J Med Chem 47: 158-64 (2004)


Article DOI: 10.1021/jm0304008
BindingDB Entry DOI: 10.7270/Q2G73BZ6
More data for this
Ligand-Target Pair