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Compile Data Set for Download or QSAR

Found 157 hits with Last Name = 'benson' and Initial = 'te'   
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))
BDBM50196751
PNG
(CHEMBL231862 | N-((S)-1-((2S,3R)-4-(3-ethylbenzyla...)
Show SMILES CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C35H46F2N4O5S/c1-4-9-30(10-5-2)47(45,46)23-32(41-34(43)27-13-8-14-38-21-27)35(44)40-31(18-26-16-28(36)19-29(37)17-26)33(42)22-39-20-25-12-7-11-24(6-3)15-25/h7-8,11-17,19,21,30-33,39,42H,4-6,9-10,18,20,22-23H2,1-3H3,(H,40,44)(H,41,43)/t31-,32+,33+/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196746
PNG
(CHEMBL231861 | N-((S)-1-((2S,3R)-4-(3-ethylbenzyla...)
Show SMILES CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccc(OC)cc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C37H49F2N3O6S/c1-5-9-32(10-6-2)49(46,47)24-34(42-36(44)28-13-15-31(48-4)16-14-28)37(45)41-33(20-27-18-29(38)21-30(39)19-27)35(43)23-40-22-26-12-8-11-25(7-3)17-26/h8,11-19,21,32-35,40,43H,5-7,9-10,20,22-24H2,1-4H3,(H,41,45)(H,42,44)/t33-,34+,35+/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196747
PNG
(CHEMBL266566 | N-((S)-1-((2S,3R)-4-(3-ethylbenzyla...)
Show SMILES CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1cccc(O)c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C36H47F2N3O6S/c1-4-9-31(10-5-2)48(46,47)23-33(41-35(44)27-13-8-14-30(42)19-27)36(45)40-32(18-26-16-28(37)20-29(38)17-26)34(43)22-39-21-25-12-7-11-24(6-3)15-25/h7-8,11-17,19-20,31-34,39,42-43H,4-6,9-10,18,21-23H2,1-3H3,(H,40,45)(H,41,44)/t32-,33+,34+/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196755
PNG
(CHEMBL266567 | N-((S)-1-((2S,3R)-4-(3-ethylbenzyla...)
Show SMILES CCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C32H40F2N4O5S/c1-3-5-12-44(42,43)21-29(38-31(40)25-10-7-11-35-19-25)32(41)37-28(16-24-14-26(33)17-27(34)15-24)30(39)20-36-18-23-9-6-8-22(4-2)13-23/h6-11,13-15,17,19,28-30,36,39H,3-5,12,16,18,20-21H2,1-2H3,(H,37,41)(H,38,40)/t28-,29+,30+/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50210717
PNG
(CHEMBL397275 | N1-((2S,3R)-4-(3-ethylbenzylamino)-...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C34H43F2N3O3/c1-5-11-39(12-6-2)34(42)28-14-23(4)13-27(19-28)33(41)38-31(18-26-16-29(35)20-30(36)17-26)32(40)22-37-21-25-10-8-9-24(7-3)15-25/h8-10,13-17,19-20,31-32,37,40H,5-7,11-12,18,21-22H2,1-4H3,(H,38,41)/t31-,32+/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196736
PNG
(CHEMBL231863 | benzyl (S)-1-((2S,3R)-4-(3-ethylben...)
Show SMILES CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C37H49F2N3O6S/c1-4-11-32(12-5-2)49(46,47)25-34(42-37(45)48-24-27-13-8-7-9-14-27)36(44)41-33(20-29-18-30(38)21-31(39)19-29)35(43)23-40-22-28-16-10-15-26(6-3)17-28/h7-10,13-19,21,32-35,40,43H,4-6,11-12,20,22-25H2,1-3H3,(H,41,44)(H,42,45)/t33-,34+,35+/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196745
PNG
(CHEMBL414145 | methyl (S)-1-((2S,3R)-4-(3-ethylben...)
Show SMILES CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C31H45F2N3O6S/c1-5-9-26(10-6-2)43(40,41)20-28(36-31(39)42-4)30(38)35-27(16-23-14-24(32)17-25(33)15-23)29(37)19-34-18-22-12-8-11-21(7-3)13-22/h8,11-15,17,26-29,34,37H,5-7,9-10,16,18-20H2,1-4H3,(H,35,38)(H,36,39)/t27-,28+,29+/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196749
PNG
(CHEMBL394270 | pyridin-4-ylmethyl (S)-1-((2S,3R)-4...)
Show SMILES CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C36H48F2N4O6S/c1-4-8-31(9-5-2)49(46,47)24-33(42-36(45)48-23-26-12-14-39-15-13-26)35(44)41-32(19-28-17-29(37)20-30(38)18-28)34(43)22-40-21-27-11-7-10-25(6-3)16-27/h7,10-18,20,31-34,40,43H,4-6,8-9,19,21-24H2,1-3H3,(H,41,44)(H,42,45)/t32-,33+,34+/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196744
PNG
(2,2,2-trifluoroethyl (S)-1-((2S,3R)-4-(3-ethylbenz...)
Show SMILES CCCCS(=O)(=O)C[C@@H](NC(=O)OCC(F)(F)F)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C29H38F5N3O6S/c1-3-5-9-44(41,42)17-25(37-28(40)43-18-29(32,33)34)27(39)36-24(13-21-11-22(30)14-23(31)12-21)26(38)16-35-15-20-8-6-7-19(4-2)10-20/h6-8,10-12,14,24-26,35,38H,3-5,9,13,15-18H2,1-2H3,(H,36,39)(H,37,40)/t24-,25+,26+/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196757
PNG
(CHEMBL391144 | N-((S)-1-((2S,3R)-4-(3-ethylbenzyla...)
Show SMILES CCCCS(=O)(=O)C[C@@H](NC(=O)c1ncc[nH]1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C30H39F2N5O5S/c1-3-5-11-43(41,42)19-26(37-30(40)28-34-9-10-35-28)29(39)36-25(15-22-13-23(31)16-24(32)14-22)27(38)18-33-17-21-8-6-7-20(4-2)12-21/h6-10,12-14,16,25-27,33,38H,3-5,11,15,17-19H2,1-2H3,(H,34,35)(H,36,39)(H,37,40)/t25-,26+,27+/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196734
PNG
(CHEMBL409947 | N-((S)-1-((2S,3R)-4-(3-ethylbenzyla...)
Show SMILES CCCCS(=O)(=O)C[C@@H](NC(=O)c1cc(C)n[nH]1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C31H41F2N5O5S/c1-4-6-10-44(42,43)19-28(36-30(40)27-11-20(3)37-38-27)31(41)35-26(15-23-13-24(32)16-25(33)14-23)29(39)18-34-17-22-9-7-8-21(5-2)12-22/h7-9,11-14,16,26,28-29,34,39H,4-6,10,15,17-19H2,1-3H3,(H,35,41)(H,36,40)(H,37,38)/t26-,28+,29+/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196740
PNG
(CHEMBL409875 | N-((S)-1-((2S,3R)-4-(3-ethylbenzyla...)
Show SMILES CCCCS(=O)(=O)C[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C31H39F2N5O5S/c1-3-5-11-44(42,43)20-28(38-30(40)27-18-34-9-10-36-27)31(41)37-26(15-23-13-24(32)16-25(33)14-23)29(39)19-35-17-22-8-6-7-21(4-2)12-22/h6-10,12-14,16,18,26,28-29,35,39H,3-5,11,15,17,19-20H2,1-2H3,(H,37,41)(H,38,40)/t26-,28+,29+/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196754
PNG
(CHEMBL393733 | methyl (S)-1-((2S,3R)-4-(3-ethylben...)
Show SMILES CCCCS(=O)(=O)C[C@@H](NC(=O)OC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C28H39F2N3O6S/c1-4-6-10-40(37,38)18-25(33-28(36)39-3)27(35)32-24(14-21-12-22(29)15-23(30)13-21)26(34)17-31-16-20-9-7-8-19(5-2)11-20/h7-9,11-13,15,24-26,31,34H,4-6,10,14,16-18H2,1-3H3,(H,32,35)(H,33,36)/t24-,25+,26+/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196752
PNG
(CHEMBL412852 | N-((S)-1-((2S,3R)-4-(3-ethylbenzyla...)
Show SMILES CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccc(C)cc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C37H49F2N3O5S/c1-5-9-32(10-6-2)48(46,47)24-34(42-36(44)29-15-13-25(4)14-16-29)37(45)41-33(20-28-18-30(38)21-31(39)19-28)35(43)23-40-22-27-12-8-11-26(7-3)17-27/h8,11-19,21,32-35,40,43H,5-7,9-10,20,22-24H2,1-4H3,(H,41,45)(H,42,44)/t33-,34+,35+/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196733
PNG
(CHEMBL414776 | pyridin-3-ylmethyl (S)-1-((2S,3R)-4...)
Show SMILES CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C36H48F2N4O6S/c1-4-9-31(10-5-2)49(46,47)24-33(42-36(45)48-23-27-13-8-14-39-21-27)35(44)41-32(18-28-16-29(37)19-30(38)17-28)34(43)22-40-20-26-12-7-11-25(6-3)15-26/h7-8,11-17,19,21,31-34,40,43H,4-6,9-10,18,20,22-24H2,1-3H3,(H,41,44)(H,42,45)/t32-,33+,34+/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196750
PNG
(CHEMBL394271 | N-((S)-1-((2S,3R)-4-(3-ethylbenzyla...)
Show SMILES CCCCS(=O)(=O)C[C@@H](NC(=O)c1ccncc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C32H40F2N4O5S/c1-3-5-13-44(42,43)21-29(38-31(40)25-9-11-35-12-10-25)32(41)37-28(17-24-15-26(33)18-27(34)16-24)30(39)20-36-19-23-8-6-7-22(4-2)14-23/h6-12,14-16,18,28-30,36,39H,3-5,13,17,19-21H2,1-2H3,(H,37,41)(H,38,40)/t28-,29+,30+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM15797
PNG
((1S,2R)-N-[1-(3,5-Difluorobenzyl)-2-hydroxy-3-(3-i...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(I)c1
Show InChI InChI=1S/C32H38F2IN3O3/c1-4-9-38(10-5-2)32(41)25-12-21(3)11-24(17-25)31(40)37-29(16-23-13-26(33)18-27(34)14-23)30(39)20-36-19-22-7-6-8-28(35)15-22/h6-8,11-15,17-18,29-30,36,39H,4-5,9-10,16,19-20H2,1-3H3,(H,37,40)/t29-,30+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE


Bioorg Med Chem Lett 17: 73-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.092
BindingDB Entry DOI: 10.7270/Q2FX793P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM15797
PNG
((1S,2R)-N-[1-(3,5-Difluorobenzyl)-2-hydroxy-3-(3-i...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(I)c1
Show InChI InChI=1S/C32H38F2IN3O3/c1-4-9-38(10-5-2)32(41)25-12-21(3)11-24(17-25)31(40)37-29(16-23-13-26(33)18-27(34)14-23)30(39)20-36-19-22-7-6-8-28(35)15-22/h6-8,11-15,17-18,29-30,36,39H,4-5,9-10,16,19-20H2,1-3H3,(H,37,40)/t29-,30+/m0/s1
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n/an/a 5n/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
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50210721
PNG
(CHEMBL397714 | N1-((2S,3R)-4-(3-ethylbenzylamino)-...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1)C(N)=O
Show InChI InChI=1S/C34H42F2N4O4/c1-4-10-40(11-5-2)34(44)27-17-25(32(37)42)16-26(18-27)33(43)39-30(15-24-13-28(35)19-29(36)14-24)31(41)21-38-20-23-9-7-8-22(6-3)12-23/h7-9,12-14,16-19,30-31,38,41H,4-6,10-11,15,20-21H2,1-3H3,(H2,37,42)(H,39,43)/t30-,31+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196739
PNG
(CHEMBL266531 | N-((S)-1-((2S,3R)-4-(3-ethylbenzyla...)
Show SMILES CCCCS(=O)(=O)C[C@@H](NC(=O)c1cnccc1O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C32H40F2N4O6S/c1-3-5-11-45(43,44)20-28(38-31(41)26-18-35-10-9-29(26)39)32(42)37-27(15-23-13-24(33)16-25(34)14-23)30(40)19-36-17-22-8-6-7-21(4-2)12-22/h6-10,12-14,16,18,27-28,30,36,40H,3-5,11,15,17,19-20H2,1-2H3,(H,35,39)(H,37,42)(H,38,41)/t27-,28+,30+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196753
PNG
(CHEMBL266565 | N-((S)-1-((2S,3R)-4-(3-ethylbenzyla...)
Show SMILES CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1cccc(Cl)c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C36H46ClF2N3O5S/c1-4-9-31(10-5-2)48(46,47)23-33(42-35(44)27-13-8-14-28(37)19-27)36(45)41-32(18-26-16-29(38)20-30(39)17-26)34(43)22-40-21-25-12-7-11-24(6-3)15-25/h7-8,11-17,19-20,31-34,40,43H,4-6,9-10,18,21-23H2,1-3H3,(H,41,45)(H,42,44)/t32-,33+,34+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196758
PNG
(2-cyanoethyl 1-((2S,3R)-4-(3-ethylbenzylamino)-1-(...)
Show SMILES CCCCS(=O)(=O)CC(NC(=O)OCCC#N)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C30H40F2N4O6S/c1-3-5-12-43(40,41)20-27(36-30(39)42-11-7-10-33)29(38)35-26(16-23-14-24(31)17-25(32)15-23)28(37)19-34-18-22-9-6-8-21(4-2)13-22/h6,8-9,13-15,17,26-28,34,37H,3-5,7,11-12,16,18-20H2,1-2H3,(H,35,38)(H,36,39)/t26-,27?,28+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196756
PNG
(CHEMBL409949 | pyridin-3-ylmethyl (S)-1-((2S,3R)-4...)
Show SMILES CCCCS(=O)(=O)C[C@@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C33H42F2N4O6S/c1-3-5-12-46(43,44)22-30(39-33(42)45-21-25-10-7-11-36-19-25)32(41)38-29(16-26-14-27(34)17-28(35)15-26)31(40)20-37-18-24-9-6-8-23(4-2)13-24/h6-11,13-15,17,19,29-31,37,40H,3-5,12,16,18,20-22H2,1-2H3,(H,38,41)(H,39,42)/t29-,30+,31+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196731
PNG
(CHEMBL231669 | N-{(S)-2-(butane-1-sulfonyl)-1-[(1S...)
Show SMILES CCCCS(=O)(=O)C[C@@H](NC(=O)C1CC1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C30H41F2N3O5S/c1-3-5-11-41(39,40)19-27(35-29(37)23-9-10-23)30(38)34-26(15-22-13-24(31)16-25(32)14-22)28(36)18-33-17-21-8-6-7-20(4-2)12-21/h6-8,12-14,16,23,26-28,33,36H,3-5,9-11,15,17-19H2,1-2H3,(H,34,38)(H,35,37)/t26-,27+,28+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196743
PNG
(CHEMBL409950 | pyridin-4-ylmethyl (S)-1-((2S,3R)-4...)
Show SMILES CCCCS(=O)(=O)C[C@@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C33H42F2N4O6S/c1-3-5-13-46(43,44)22-30(39-33(42)45-21-24-9-11-36-12-10-24)32(41)38-29(17-26-15-27(34)18-28(35)16-26)31(40)20-37-19-25-8-6-7-23(4-2)14-25/h6-12,14-16,18,29-31,37,40H,3-5,13,17,19-22H2,1-2H3,(H,38,41)(H,39,42)/t29-,30+,31+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50210709
PNG
(CHEMBL396765 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(OC)c1)C(N)=O
Show InChI InChI=1S/C33H40F2N4O5/c1-4-9-39(10-5-2)33(43)25-16-23(31(36)41)15-24(17-25)32(42)38-29(14-22-11-26(34)18-27(35)12-22)30(40)20-37-19-21-7-6-8-28(13-21)44-3/h6-8,11-13,15-18,29-30,37,40H,4-5,9-10,14,19-20H2,1-3H3,(H2,36,41)(H,38,42)/t29-,30+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196741
PNG
((S)-N-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-diflu...)
Show SMILES CCCCS(=O)(=O)C[C@@H](NC(C)=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C28H39F2N3O5S/c1-4-6-10-39(37,38)18-26(32-19(3)34)28(36)33-25(14-22-12-23(29)15-24(30)13-22)27(35)17-31-16-21-9-7-8-20(5-2)11-21/h7-9,11-13,15,25-27,31,35H,4-6,10,14,16-18H2,1-3H3,(H,32,34)(H,33,36)/t25-,26+,27+/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196742
PNG
(CHEMBL393140 | N-((S)-1-((2S,3R)-4-(3-ethylbenzyla...)
Show SMILES CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccccc1C)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C37H49F2N3O5S/c1-5-11-31(12-6-2)48(46,47)24-34(42-36(44)32-16-9-8-13-25(32)4)37(45)41-33(20-28-18-29(38)21-30(39)19-28)35(43)23-40-22-27-15-10-14-26(7-3)17-27/h8-10,13-19,21,31,33-35,40,43H,5-7,11-12,20,22-24H2,1-4H3,(H,41,45)(H,42,44)/t33-,34+,35+/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196737
PNG
(CHEMBL409948 | S-tetrahydrofuran-3-yl (S)-1-((2S,3...)
Show SMILES CCCCS(=O)(=O)C[C@@H](NC(=O)SC1CCOC1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C31H43F2N3O6S2/c1-3-5-11-44(40,41)20-28(36-31(39)43-26-9-10-42-19-26)30(38)35-27(15-23-13-24(32)16-25(33)14-23)29(37)18-34-17-22-8-6-7-21(4-2)12-22/h6-8,12-14,16,26-29,34,37H,3-5,9-11,15,17-20H2,1-2H3,(H,35,38)(H,36,39)/t26?,27-,28+,29+/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50196744
PNG
(2,2,2-trifluoroethyl (S)-1-((2S,3R)-4-(3-ethylbenz...)
Show SMILES CCCCS(=O)(=O)C[C@@H](NC(=O)OCC(F)(F)F)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C29H38F5N3O6S/c1-3-5-9-44(41,42)17-25(37-28(40)43-18-29(32,33)34)27(39)36-24(13-21-11-22(30)14-23(31)12-21)26(38)16-35-15-20-8-6-7-19(4-2)10-20/h6-8,10-12,14,24-26,35,38H,3-5,9,13,15-18H2,1-2H3,(H,36,39)(H,37,40)/t24-,25+,26+/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM15798
PNG
((1S,2R)-N-[1-(3,5-Difluorobenzyl)-2-hydroxy-3-(3-m...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C33H41F2N3O4/c1-5-10-38(11-6-2)33(41)26-13-22(3)12-25(18-26)32(40)37-30(17-24-14-27(34)19-28(35)15-24)31(39)21-36-20-23-8-7-9-29(16-23)42-4/h7-9,12-16,18-19,30-31,36,39H,5-6,10-11,17,20-21H2,1-4H3,(H,37,40)/t30-,31+/m0/s1
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n/an/a 20n/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
3D
3D Structure (crystal)
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50196736
PNG
(CHEMBL231863 | benzyl (S)-1-((2S,3R)-4-(3-ethylben...)
Show SMILES CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C37H49F2N3O6S/c1-4-11-32(12-5-2)49(46,47)25-34(42-37(45)48-24-27-13-8-7-9-14-27)36(44)41-33(20-29-18-30(38)21-31(39)19-29)35(43)23-40-22-28-16-10-15-26(6-3)17-28/h7-10,13-19,21,32-35,40,43H,4-6,11-12,20,22-25H2,1-3H3,(H,41,44)(H,42,45)/t33-,34+,35+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196748
PNG
((S)-N-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-diflu...)
Show SMILES CCCCS(=O)(=O)C[C@@H](NC(=O)COC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C29H41F2N3O6S/c1-4-6-10-41(38,39)19-26(33-28(36)18-40-3)29(37)34-25(14-22-12-23(30)15-24(31)13-22)27(35)17-32-16-21-9-7-8-20(5-2)11-21/h7-9,11-13,15,25-27,32,35H,4-6,10,14,16-19H2,1-3H3,(H,33,36)(H,34,37)/t25-,26+,27+/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196738
PNG
(2-acetamidoethyl (S)-1-((2S,3R)-4-(3-ethylbenzylam...)
Show SMILES CCCCS(=O)(=O)C[C@@H](NC(=O)OCCNC(C)=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C31H44F2N4O7S/c1-4-6-12-45(42,43)20-28(37-31(41)44-11-10-35-21(3)38)30(40)36-27(16-24-14-25(32)17-26(33)15-24)29(39)19-34-18-23-9-7-8-22(5-2)13-23/h7-9,13-15,17,27-29,34,39H,4-6,10-12,16,18-20H2,1-3H3,(H,35,38)(H,36,40)(H,37,41)/t27-,28+,29+/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50210719
PNG
(3-(((2S,3R)-4-(3-methoxybenzylamino)-3-hydroxy-1-p...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1)C(O)=O
Show InChI InChI=1S/C33H41N3O6/c1-4-14-36(15-5-2)32(39)26-18-25(19-27(20-26)33(40)41)31(38)35-29(17-23-10-7-6-8-11-23)30(37)22-34-21-24-12-9-13-28(16-24)42-3/h6-13,16,18-20,29-30,34,37H,4-5,14-15,17,21-22H2,1-3H3,(H,35,38)(H,40,41)/t29-,30+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
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=1S/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+/m1/s1
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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))
BDBM50196735
PNG
(CHEMBL234555 | N-((S)-1-((2S,3R)-4-(3-ethylbenzyla...)
Show SMILES CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccc(cc1)C(F)(F)F)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C37H46F5N3O5S/c1-4-8-31(9-5-2)51(49,50)23-33(45-35(47)27-12-14-28(15-13-27)37(40,41)42)36(48)44-32(19-26-17-29(38)20-30(39)18-26)34(46)22-43-21-25-11-7-10-24(6-3)16-25/h7,10-18,20,31-34,43,46H,4-6,8-9,19,21-23H2,1-3H3,(H,44,48)(H,45,47)/t32-,33+,34+/m0/s1
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n/an/a 53n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50196587
PNG
(CHEMBL253800 | benzyl 1-((2S,3R)-4-(3-methoxybenzy...)
Show SMILES CCCC(CCC)S(=O)(=O)CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C36H49N3O7S/c1-4-13-31(14-5-2)47(43,44)26-33(39-36(42)46-25-28-17-10-7-11-18-28)35(41)38-32(22-27-15-8-6-9-16-27)34(40)24-37-23-29-19-12-20-30(21-29)45-3/h6-12,15-21,31-34,37,40H,4-5,13-14,22-26H2,1-3H3,(H,38,41)(H,39,42)/t32-,33?,34+/m0/s1
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n/an/a 67n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin D


Bioorg Med Chem Lett 17: 73-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.092
BindingDB Entry DOI: 10.7270/Q2FX793P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50210715
PNG
(CHEMBL230807 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C35H46N4O5/c1-6-16-39(17-7-2)35(43)29-21-27(20-28(22-29)34(42)38(3)4)33(41)37-31(19-25-12-9-8-10-13-25)32(40)24-36-23-26-14-11-15-30(18-26)44-5/h8-15,18,20-22,31-32,36,40H,6-7,16-17,19,23-24H2,1-5H3,(H,37,41)/t31-,32+/m0/s1
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n/an/a 70n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM15794
PNG
((1S,2R)-N-[1-(3,5-Difluoro-benzyl)-2-hydroxy-3-(S)...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@H](C)C(=O)NCC(C)C
Show InChI InChI=1S/C32H46F2N4O4/c1-7-9-38(10-8-2)32(42)25-12-21(5)11-24(16-25)31(41)37-28(15-23-13-26(33)17-27(34)14-23)29(39)19-35-22(6)30(40)36-18-20(3)4/h11-14,16-17,20,22,28-29,35,39H,7-10,15,18-19H2,1-6H3,(H,36,40)(H,37,41)/t22-,28-,29+/m0/s1
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n/an/a 70n/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))
BDBM50210718
PNG
(CHEMBL231646 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1)C#N
Show InChI InChI=1S/C33H40N4O4/c1-4-14-37(15-5-2)33(40)28-17-26(21-34)16-27(20-28)32(39)36-30(19-24-10-7-6-8-11-24)31(38)23-35-22-25-12-9-13-29(18-25)41-3/h6-13,16-18,20,30-31,35,38H,4-5,14-15,19,22-23H2,1-3H3,(H,36,39)/t30-,31+/m0/s1
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n/an/a 90n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50210714
PNG
(CHEMBL231542 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C33H43N3O4/c1-5-15-36(16-6-2)33(39)28-18-24(3)17-27(21-28)32(38)35-30(20-25-11-8-7-9-12-25)31(37)23-34-22-26-13-10-14-29(19-26)40-4/h7-14,17-19,21,30-31,34,37H,5-6,15-16,20,22-23H2,1-4H3,(H,35,38)/t30-,31+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50210722
PNG
(CHEMBL231325 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1)C(N)=O
Show InChI InChI=1S/C33H42N4O5/c1-4-14-37(15-5-2)33(41)27-19-25(31(34)39)18-26(20-27)32(40)36-29(17-23-10-7-6-8-11-23)30(38)22-35-21-24-12-9-13-28(16-24)42-3/h6-13,16,18-20,29-30,35,38H,4-5,14-15,17,21-22H2,1-3H3,(H2,34,39)(H,36,40)/t29-,30+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196587
PNG
(CHEMBL253800 | benzyl 1-((2S,3R)-4-(3-methoxybenzy...)
Show SMILES CCCC(CCC)S(=O)(=O)CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C36H49N3O7S/c1-4-13-31(14-5-2)47(43,44)26-33(39-36(42)46-25-28-17-10-7-11-18-28)35(41)38-32(22-27-15-8-6-9-16-27)34(40)24-37-23-29-19-12-20-30(21-29)45-3/h6-12,15-21,31-34,37,40H,4-5,13-14,22-26H2,1-3H3,(H,38,41)(H,39,42)/t32-,33?,34+/m0/s1
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n/an/a 112n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE


Bioorg Med Chem Lett 17: 73-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.092
BindingDB Entry DOI: 10.7270/Q2FX793P
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50196745
PNG
(CHEMBL414145 | methyl (S)-1-((2S,3R)-4-(3-ethylben...)
Show SMILES CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C31H45F2N3O6S/c1-5-9-26(10-6-2)43(40,41)20-28(36-31(39)42-4)30(38)35-27(16-23-14-24(32)17-25(33)15-23)29(37)19-34-18-22-12-8-11-21(7-3)13-22/h8,11-15,17,26-29,34,37H,5-7,9-10,16,18-20H2,1-4H3,(H,35,38)(H,36,39)/t27-,28+,29+/m0/s1
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n/an/a 126n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM15792
PNG
(3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@H](C)C(=O)NCC(C)C
Show InChI InChI=1S/C31H44F2N4O4/c1-6-11-37(12-7-2)31(41)24-10-8-9-23(16-24)30(40)36-27(15-22-13-25(32)17-26(33)14-22)28(38)19-34-21(5)29(39)35-18-20(3)4/h8-10,13-14,16-17,20-21,27-28,34,38H,6-7,11-12,15,18-19H2,1-5H3,(H,35,39)(H,36,40)/t21-,27-,28+/m0/s1
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n/an/a 130n/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))
BDBM15796
PNG
((1S,2R)-N-[1-(3,5-Difluorobenzyl)-2-hydroxy-3-(ben...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1ccccc1
Show InChI InChI=1S/C32H39F2N3O3/c1-4-11-37(12-5-2)32(40)26-14-22(3)13-25(18-26)31(39)36-29(17-24-15-27(33)19-28(34)16-24)30(38)21-35-20-23-9-7-6-8-10-23/h6-10,13-16,18-19,29-30,35,38H,4-5,11-12,17,20-21H2,1-3H3,(H,36,39)/t29-,30+/m0/s1
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n/an/a 130n/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))
BDBM50196574
PNG
(CHEMBL253165 | N-[(1S,2R)-1-benzyl-2-hydroxy-3-(3-...)
Show SMILES CCCCN(CCCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C29H45N3O5S/c1-4-6-17-32(18-7-5-2)38(35,36)19-16-29(34)31-27(21-24-12-9-8-10-13-24)28(33)23-30-22-25-14-11-15-26(20-25)37-3/h8-15,20,27-28,30,33H,4-7,16-19,21-23H2,1-3H3,(H,31,34)/t27-,28+/m0/s1
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n/an/a 130n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE in HEK293 cells by Swedish amyloid inhibition assay


Bioorg Med Chem Lett 17: 73-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.092
BindingDB Entry DOI: 10.7270/Q2FX793P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50210713
PNG
(CHEMBL394596 | ethyl 3-(((2S,3R)-4-(3-methoxybenzy...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)OCC)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C35H45N3O6/c1-5-16-38(17-6-2)34(41)28-20-27(21-29(22-28)35(42)44-7-3)33(40)37-31(19-25-12-9-8-10-13-25)32(39)24-36-23-26-14-11-15-30(18-26)43-4/h8-15,18,20-22,31-32,36,39H,5-7,16-17,19,23-24H2,1-4H3,(H,37,40)/t31-,32+/m0/s1
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n/an/a 132n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50196740
PNG
(CHEMBL409875 | N-((S)-1-((2S,3R)-4-(3-ethylbenzyla...)
Show SMILES CCCCS(=O)(=O)C[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C31H39F2N5O5S/c1-3-5-11-44(42,43)20-28(38-30(40)27-18-34-9-10-36-27)31(41)37-26(15-23-13-24(32)16-25(33)14-23)29(39)19-35-17-22-8-6-7-21(4-2)12-22/h6-10,12-14,16,18,26,28-29,35,39H,3-5,11,15,17,19-20H2,1-2H3,(H,37,41)(H,38,40)/t26-,28+,29+/m0/s1
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n/an/a 133n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 17: 78-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.091
BindingDB Entry DOI: 10.7270/Q22N51X6
More data for this
Ligand-Target Pair
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