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14 similar compounds to monomer 50254666

Compile data set for download or QSAR
Wt: 531.6
BDBM50196578
Wt: 574.7
BDBM50210722
Wt: 556.6
BDBM50210718
Wt: 590.7
BDBM50210720
Wt: 570.7
BDBM50210710
Wt: 514.6
BDBM50210711
Wt: 658.8
BDBM50210712
Wt: 545.7
BDBM50210714
Wt: 602.7
BDBM50210715
Wt: 532.6
BDBM50210716
Wt: 487.5
BDBM50254665
Wt: 587.6
BDBM50294610
Wt: 641.8
BDBM50010851
Wt: 635.8
BDBM50010853

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 29 hits for monomerid = 50196578,50210722,50210718,50210720,50210710,50210711,50210712,50210714,50210715,50210716,50254665,50294610,50010851,50010853   
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
Plasmepsin 2


(Plasmodium falciparum)
BDBM50010851
PNG
(CHEMBL3264810)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)c1cccc(OC)c1)C1CCCCC1
Show InChI InChI=1S/C40H55N3O4/c1-6-21-43(22-7-2)39(46)33-25-31(30-17-12-9-13-18-30)24-32(26-33)38(45)42-36(23-29-15-10-8-11-16-29)37(44)28-41-40(3,4)34-19-14-20-35(27-34)47-5/h8,10-11,14-16,19-20,24-27,30,36-37,41,44H,6-7,9,12-13,17-18,21-23,28H2,1-5H3,(H,42,45)/t36-,37+/m0/s1
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TBA

Assay Description
Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET ass...


Citation and Details

Article DOI: 10.1021/ml4004952
BindingDB Entry DOI: 10.7270/Q26W9CMG
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50254665
PNG
(CHEMBL482371 | N1-((2S,3R)-4-(cyclopropylamino)-3-...)
Show SMILES C[C@@H](NC(=O)c1cc(O)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)c1ccccc1
Show InChI InChI=1S/C29H33N3O4/c1-19(21-10-6-3-7-11-21)31-28(35)22-15-23(17-25(33)16-22)29(36)32-26(14-20-8-4-2-5-9-20)27(34)18-30-24-12-13-24/h2-11,15-17,19,24,26-27,30,33-34H,12-14,18H2,1H3,(H,31,35)(H,32,36)/t19-,26+,27-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of BACE2 expressed in human 293T cells


Bioorg Med Chem Lett 19: 264-74 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.096
BindingDB Entry DOI: 10.7270/Q2ZP4606
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50010851
PNG
(CHEMBL3264810)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)c1cccc(OC)c1)C1CCCCC1
Show InChI InChI=1S/C40H55N3O4/c1-6-21-43(22-7-2)39(46)33-25-31(30-17-12-9-13-18-30)24-32(26-33)38(45)42-36(23-29-15-10-8-11-16-29)37(44)28-41-40(3,4)34-19-14-20-35(27-34)47-5/h8,10-11,14-16,19-20,24-27,30,36-37,41,44H,6-7,9,12-13,17-18,21-23,28H2,1-5H3,(H,42,45)/t36-,37+/m0/s1
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TBA

Assay Description
Inhibition of human cathepsin-D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay


Citation and Details

Article DOI: 10.1021/ml4004952
BindingDB Entry DOI: 10.7270/Q26W9CMG
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50010853
PNG
(CHEMBL3264812)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)-c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)c1cccc(OC)c1
Show InChI InChI=1S/C40H49N3O4/c1-6-21-43(22-7-2)39(46)33-25-31(30-17-12-9-13-18-30)24-32(26-33)38(45)42-36(23-29-15-10-8-11-16-29)37(44)28-41-40(3,4)34-19-14-20-35(27-34)47-5/h8-20,24-27,36-37,41,44H,6-7,21-23,28H2,1-5H3,(H,42,45)/t36-,37+/m0/s1
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TBA

Assay Description
Inhibition of human cathepsin-D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay


Citation and Details

Article DOI: 10.1021/ml4004952
BindingDB Entry DOI: 10.7270/Q26W9CMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)
BDBM50010851
PNG
(CHEMBL3264810)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)c1cccc(OC)c1)C1CCCCC1
Show InChI InChI=1S/C40H55N3O4/c1-6-21-43(22-7-2)39(46)33-25-31(30-17-12-9-13-18-30)24-32(26-33)38(45)42-36(23-29-15-10-8-11-16-29)37(44)28-41-40(3,4)34-19-14-20-35(27-34)47-5/h8,10-11,14-16,19-20,24-27,30,36-37,41,44H,6-7,9,12-13,17-18,21-23,28H2,1-5H3,(H,42,45)/t36-,37+/m0/s1
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TBA

Assay Description
Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET ass...


Citation and Details

Article DOI: 10.1021/ml4004952
BindingDB Entry DOI: 10.7270/Q26W9CMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)
BDBM50010853
PNG
(CHEMBL3264812)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)-c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)c1cccc(OC)c1
Show InChI InChI=1S/C40H49N3O4/c1-6-21-43(22-7-2)39(46)33-25-31(30-17-12-9-13-18-30)24-32(26-33)38(45)42-36(23-29-15-10-8-11-16-29)37(44)28-41-40(3,4)34-19-14-20-35(27-34)47-5/h8-20,24-27,36-37,41,44H,6-7,21-23,28H2,1-5H3,(H,42,45)/t36-,37+/m0/s1
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TBA

Assay Description
Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET ass...


Citation and Details

Article DOI: 10.1021/ml4004952
BindingDB Entry DOI: 10.7270/Q26W9CMG
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50196578
PNG
(3-[({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZY...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C32H41N3O4/c1-4-17-35(18-5-2)32(38)27-15-10-14-26(21-27)31(37)34-29(20-24-11-7-6-8-12-24)30(36)23-33-22-25-13-9-16-28(19-25)39-3/h6-16,19,21,29-30,33,36H,4-5,17-18,20,22-23H2,1-3H3,(H,34,37)/t29-,30+/m0/s1
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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))
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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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))
BDBM50210720
PNG
(CHEMBL397715 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccc(O)cc1)[C@H](O)CNCc1cccc(OC)c1)C(N)=O
Show InChI InChI=1S/C33H42N4O6/c1-4-13-37(14-5-2)33(42)26-18-24(31(34)40)17-25(19-26)32(41)36-29(16-22-9-11-27(38)12-10-22)30(39)21-35-20-23-7-6-8-28(15-23)43-3/h6-12,15,17-19,29-30,35,38-39H,4-5,13-14,16,20-21H2,1-3H3,(H2,34,40)(H,36,41)/t29-,30+/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))
BDBM50210710
PNG
(CHEMBL230190 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCN(CCC)C(=O)c1cc(CC#N)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C34H42N4O4/c1-4-16-38(17-5-2)34(41)29-19-26(14-15-35)18-28(22-29)33(40)37-31(21-25-10-7-6-8-11-25)32(39)24-36-23-27-12-9-13-30(20-27)42-3/h6-13,18-20,22,31-32,36,39H,4-5,14,16-17,21,23-24H2,1-3H3,(H,37,40)/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))
BDBM50210712
PNG
(CHEMBL124380 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C39H54N4O5/c1-6-18-42(19-7-2)38(46)32-24-31(25-33(26-32)39(47)43(20-8-3)21-9-4)37(45)41-35(23-29-14-11-10-12-15-29)36(44)28-40-27-30-16-13-17-34(22-30)48-5/h10-17,22,24-26,35-36,40,44H,6-9,18-21,23,27-28H2,1-5H3,(H,41,45)/t35-,36+/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))
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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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))
BDBM50210716
PNG
(CHEMBL396010 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCNC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1)C(N)=O
Show InChI InChI=1S/C30H36N4O5/c1-3-12-33-29(37)23-15-22(28(31)36)16-24(17-23)30(38)34-26(14-20-8-5-4-6-9-20)27(35)19-32-18-21-10-7-11-25(13-21)39-2/h4-11,13,15-17,26-27,32,35H,3,12,14,18-19H2,1-2H3,(H2,31,36)(H,33,37)(H,34,38)/t26-,27+/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))
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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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))
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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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))
BDBM50210711
PNG
(CHEMBL230314 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCNC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1)C#N
Show InChI InChI=1S/C30H34N4O4/c1-3-12-33-29(36)24-13-23(18-31)14-25(17-24)30(37)34-27(16-21-8-5-4-6-9-21)28(35)20-32-19-22-10-7-11-26(15-22)38-2/h4-11,13-15,17,27-28,32,35H,3,12,16,19-20H2,1-2H3,(H,33,36)(H,34,37)/t27-,28+/m0/s1
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n/an/a 770n/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))
BDBM50294610
PNG
(CHEMBL541170 | N1-((2S,3R)-1-(3,5-difluorophenyl)-...)
Show SMILES COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(c2)C(=O)N[C@H](C)c2ccccc2)c1
Show InChI InChI=1S/C34H35F2N3O4/c1-22(25-9-4-3-5-10-25)38-33(41)26-11-7-12-27(18-26)34(42)39-31(17-24-14-28(35)19-29(36)15-24)32(40)21-37-20-23-8-6-13-30(16-23)43-2/h3-16,18-19,22,31-32,37,40H,17,20-21H2,1-2H3,(H,38,41)(H,39,42)/t22-,31+,32-/m1/s1
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n/an/a 198n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloidbeta 40 production


Bioorg Med Chem Lett 19: 2654-60 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.144
BindingDB Entry DOI: 10.7270/Q2ZW1KZ7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50294610
PNG
(CHEMBL541170 | N1-((2S,3R)-1-(3,5-difluorophenyl)-...)
Show SMILES COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(c2)C(=O)N[C@H](C)c2ccccc2)c1
Show InChI InChI=1S/C34H35F2N3O4/c1-22(25-9-4-3-5-10-25)38-33(41)26-11-7-12-27(18-26)34(42)39-31(17-24-14-28(35)19-29(36)15-24)32(40)21-37-20-23-8-6-13-30(16-23)43-2/h3-16,18-19,22,31-32,37,40H,17,20-21H2,1-2H3,(H,38,41)(H,39,42)/t22-,31+,32-/m1/s1
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n/an/a 89n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to BACE assessed as displacement of [3H]BMS-599240


Bioorg Med Chem Lett 19: 2654-60 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.144
BindingDB Entry DOI: 10.7270/Q2ZW1KZ7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50254665
PNG
(CHEMBL482371 | N1-((2S,3R)-4-(cyclopropylamino)-3-...)
Show SMILES C[C@@H](NC(=O)c1cc(O)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)c1ccccc1
Show InChI InChI=1S/C29H33N3O4/c1-19(21-10-6-3-7-11-21)31-28(35)22-15-23(17-25(33)16-22)29(36)32-26(14-20-8-4-2-5-9-20)27(34)18-30-24-12-13-24/h2-11,15-17,19,24,26-27,30,33-34H,12-14,18H2,1H3,(H,31,35)(H,32,36)/t19-,26+,27-/m1/s1
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n/an/a 1.58E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) expressed in human 293T cells


Bioorg Med Chem Lett 19: 264-74 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.096
BindingDB Entry DOI: 10.7270/Q2ZP4606
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50210712
PNG
(CHEMBL124380 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C39H54N4O5/c1-6-18-42(19-7-2)38(46)32-24-31(25-33(26-32)39(47)43(20-8-3)21-9-4)37(45)41-35(23-29-14-11-10-12-15-29)36(44)28-40-27-30-16-13-17-34(22-30)48-5/h10-17,22,24-26,35-36,40,44H,6-9,18-21,23,27-28H2,1-5H3,(H,41,45)/t35-,36+/m0/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


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 D


(Homo sapiens (Human))
BDBM50210711
PNG
(CHEMBL230314 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCNC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1)C#N
Show InChI InChI=1S/C30H34N4O4/c1-3-12-33-29(36)24-13-23(18-31)14-25(17-24)30(37)34-27(16-21-8-5-4-6-9-21)28(35)20-32-19-22-10-7-11-26(15-22)38-2/h4-11,13-15,17,27-28,32,35H,3,12,16,19-20H2,1-2H3,(H,33,36)(H,34,37)/t27-,28+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


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 D


(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 450n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


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 D


(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 3.80E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


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 D


(Homo sapiens (Human))
BDBM50210710
PNG
(CHEMBL230190 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCN(CCC)C(=O)c1cc(CC#N)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C34H42N4O4/c1-4-16-38(17-5-2)34(41)29-19-26(14-15-35)18-28(22-29)33(40)37-31(21-25-10-7-6-8-11-25)32(39)24-36-23-27-12-9-13-30(20-27)42-3/h6-13,18-20,22,31-32,36,39H,4-5,14,16-17,21,23-24H2,1-3H3,(H,37,40)/t31-,32+/m0/s1
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n/an/a 570n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


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 D


(Homo sapiens (Human))
BDBM50210720
PNG
(CHEMBL397715 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccc(O)cc1)[C@H](O)CNCc1cccc(OC)c1)C(N)=O
Show InChI InChI=1S/C33H42N4O6/c1-4-13-37(14-5-2)33(42)26-18-24(31(34)40)17-25(19-26)32(41)36-29(16-22-9-11-27(38)12-10-22)30(39)21-35-20-23-7-6-8-28(15-23)43-3/h6-12,15,17-19,29-30,35,38-39H,4-5,13-14,16,20-21H2,1-3H3,(H2,34,40)(H,36,41)/t29-,30+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


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 D


(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 660n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


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 D


(Homo sapiens (Human))
BDBM50210716
PNG
(CHEMBL396010 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCNC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1)C(N)=O
Show InChI InChI=1S/C30H36N4O5/c1-3-12-33-29(37)23-15-22(28(31)36)16-24(17-23)30(38)34-26(14-20-8-5-4-6-9-20)27(35)19-32-18-21-10-7-11-25(13-21)39-2/h4-11,13,15-17,26-27,32,35H,3,12,14,18-19H2,1-2H3,(H2,31,36)(H,33,37)(H,34,38)/t26-,27+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


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 D


(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 2.80E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


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
Plasmepsin 2


(Plasmodium falciparum)
BDBM50010853
PNG
(CHEMBL3264812)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)-c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)c1cccc(OC)c1
Show InChI InChI=1S/C40H49N3O4/c1-6-21-43(22-7-2)39(46)33-25-31(30-17-12-9-13-18-30)24-32(26-33)38(45)42-36(23-29-15-10-8-11-16-29)37(44)28-41-40(3,4)34-19-14-20-35(27-34)47-5/h8-20,24-27,36-37,41,44H,6-7,21-23,28H2,1-5H3,(H,42,45)/t36-,37+/m0/s1
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n/an/a 72n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET ass...


Citation and Details

Article DOI: 10.1021/ml4004952
BindingDB Entry DOI: 10.7270/Q26W9CMG
More data for this
Ligand-Target Pair