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12 similar compounds to monomer 50313798

Compile data set for download or QSAR
Wt: 684.9
BDBM16058		Wt: 712.9
BDBM16059		Wt: 600.7
BDBM16062		Wt: 586.7
BDBM16052		Wt: 614.8
BDBM16053
Wt: 641.9
BDBM16054		Wt: 669.9
BDBM16055		Wt: 570.8
BDBM16056		Wt: 683.9
BDBM16057		Wt: 487.7
BDBM29744
Wt: 502.7
BDBM50313796		Wt: 530.7
BDBM50313797

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 27 hits for monomerid = 16058,16059,16062,16052,16053,16054,16055,16056,16057,29744,50313796,50313797   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
beta-Secretase (BACE-1)


(Homo sapiens (Human))		BDBM16052
PNG
((2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acet...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C28H50N4O7S/c1-15(2)13-22(24(34)19-9-8-10-20(19)25(35)29-17(5)28(38)39)32-26(36)21(11-12-40-7)31-27(37)23(14-16(3)4)30-18(6)33/h15-17,19-24,34H,8-14H2,1-7H3,(H,29,35)(H,30,33)(H,31,37)(H,32,36)(H,38,39)/t17-,19+,20+,21-,22-,23-,24-/m0/s1
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n/an/a 600n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM50313797
PNG
((2R,4S,5S)-5-((S)-2-((S)-2-acetamido-3-methylbutan...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(C)=O)C(C)C
Show InChI InChI=1S/C26H50N4O5S/c1-9-10-12-27-24(33)18(6)15-22(32)21(14-16(2)3)30-25(34)20(11-13-36-8)29-26(35)23(17(4)5)28-19(7)31/h16-18,20-23,32H,9-15H2,1-8H3,(H,27,33)(H,28,31)(H,29,35)(H,30,34)/t18-,20+,21+,22+,23+/m1/s1
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n/an/a 48n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of Cathepsin D

Bioorg Med Chem Lett 20: 1924-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.139
BindingDB Entry DOI: 10.7270/Q2TD9XHH
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))		BDBM16054
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES CCCCNC(=O)[C@H](C)NC(=O)[C@@H]1CCC[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O
Show InChI InChI=1S/C32H59N5O6S/c1-9-10-15-33-29(40)21(6)34-30(41)24-13-11-12-23(24)28(39)26(17-19(2)3)37-31(42)25(14-16-44-8)36-32(43)27(18-20(4)5)35-22(7)38/h19-21,23-28,39H,9-18H2,1-8H3,(H,33,40)(H,34,41)(H,35,38)(H,36,43)(H,37,42)/t21-,23+,24+,25-,26-,27-,28-/m0/s1
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n/an/a 185n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))		BDBM16055
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES CCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCC[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
Show InChI InChI=1S/C34H63N5O6S/c1-10-11-16-35-34(45)29(22(6)7)39-31(42)25-14-12-13-24(25)30(41)27(18-20(2)3)38-32(43)26(15-17-46-9)37-33(44)28(19-21(4)5)36-23(8)40/h20-22,24-30,41H,10-19H2,1-9H3,(H,35,45)(H,36,40)(H,37,44)(H,38,43)(H,39,42)/t24-,25-,26+,27+,28+,29+,30+/m1/s1
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n/an/a 25n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))		BDBM16056
PNG
((1R,2R)-N-butyl-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-aceta...)
Show SMILES CCCCNC(=O)[C@@H]1CCC[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O
Show InChI InChI=1S/C29H54N4O5S/c1-8-9-14-30-27(36)22-12-10-11-21(22)26(35)24(16-18(2)3)33-28(37)23(13-15-39-7)32-29(38)25(17-19(4)5)31-20(6)34/h18-19,21-26,35H,8-17H2,1-7H3,(H,30,36)(H,31,34)(H,32,38)(H,33,37)/t21-,22-,23+,24+,25+,26+/m1/s1
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n/an/a 1.82E+3n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))		BDBM16057
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES CCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC(=O)C[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
Show InChI InChI=1S/C34H61N5O7S/c1-10-11-13-35-34(46)29(21(6)7)39-31(43)25-18-23(41)17-24(25)30(42)27(15-19(2)3)38-32(44)26(12-14-47-9)37-33(45)28(16-20(4)5)36-22(8)40/h19-21,24-30,42H,10-18H2,1-9H3,(H,35,46)(H,36,40)(H,37,45)(H,38,44)(H,39,43)/t24-,25-,26+,27+,28+,29+,30+/m1/s1
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n/an/a 10n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
beta-Secretase (BACE-1)


(Homo sapiens (Human))		BDBM16058
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(3S,4S)-4-{[(1S)-1-(bu...)
Show SMILES CCCCNC(=O)[C@@H](NC(=O)[C@@H]1CN(C)C[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
Show InChI InChI=1S/C34H64N6O6S/c1-11-12-14-35-34(46)29(22(6)7)39-31(43)25-19-40(9)18-24(25)30(42)27(16-20(2)3)38-32(44)26(13-15-47-10)37-33(45)28(17-21(4)5)36-23(8)41/h20-22,24-30,42H,11-19H2,1-10H3,(H,35,46)(H,36,41)(H,37,45)(H,38,44)(H,39,43)/t24-,25-,26+,27+,28+,29+,30+/m1/s1
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n/an/a 3.44E+3n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))		BDBM16059
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(3S,4R)-4-{[(1S)-1-(bu...)
Show SMILES CCCCNC(=O)[C@@H](NC(=O)[C@H]1[C@@H](CN(CC)C1=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
Show InChI InChI=1S/C35H64N6O7S/c1-11-13-15-36-34(47)29(22(7)8)40-33(46)28-24(19-41(12-2)35(28)48)30(43)26(17-20(3)4)39-31(44)25(14-16-49-10)38-32(45)27(18-21(5)6)37-23(9)42/h20-22,24-30,43H,11-19H2,1-10H3,(H,36,47)(H,37,42)(H,38,45)(H,39,44)(H,40,46)/t24-,25+,26+,27+,28-,29+,30+/m1/s1
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n/an/a 3.35E+3n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))		BDBM16062
PNG
((2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acet...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@H]1CC(=O)C[C@H]1C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C28H48N4O8S/c1-14(2)10-22(24(35)19-12-18(34)13-20(19)25(36)29-16(5)28(39)40)32-26(37)21(8-9-41-7)31-27(38)23(11-15(3)4)30-17(6)33/h14-16,19-24,35H,8-13H2,1-7H3,(H,29,36)(H,30,33)(H,31,38)(H,32,37)(H,39,40)/t16-,19+,20+,21-,22-,23-,24-/m0/s1
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n/an/a 720n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16052
PNG
((2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acet...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C28H50N4O7S/c1-15(2)13-22(24(34)19-9-8-10-20(19)25(35)29-17(5)28(38)39)32-26(36)21(11-12-40-7)31-27(37)23(14-16(3)4)30-18(6)33/h15-17,19-24,34H,8-14H2,1-7H3,(H,29,35)(H,30,33)(H,31,37)(H,32,36)(H,38,39)/t17-,19+,20+,21-,22-,23-,24-/m0/s1
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n/an/a 90n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16053
PNG
((2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acet...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C30H54N4O7S/c1-16(2)14-23(26(36)20-10-9-11-21(20)27(37)34-25(18(5)6)30(40)41)33-28(38)22(12-13-42-8)32-29(39)24(15-17(3)4)31-19(7)35/h16-18,20-26,36H,9-15H2,1-8H3,(H,31,35)(H,32,39)(H,33,38)(H,34,37)(H,40,41)/t20-,21-,22+,23+,24+,25+,26+/m1/s1
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n/an/a 25n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16054
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES CCCCNC(=O)[C@H](C)NC(=O)[C@@H]1CCC[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O
Show InChI InChI=1S/C32H59N5O6S/c1-9-10-15-33-29(40)21(6)34-30(41)24-13-11-12-23(24)28(39)26(17-19(2)3)37-31(42)25(14-16-44-8)36-32(43)27(18-20(4)5)35-22(7)38/h19-21,23-28,39H,9-18H2,1-8H3,(H,33,40)(H,34,41)(H,35,38)(H,36,43)(H,37,42)/t21-,23+,24+,25-,26-,27-,28-/m0/s1
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n/an/a<10n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16055
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES CCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCC[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
Show InChI InChI=1S/C34H63N5O6S/c1-10-11-16-35-34(45)29(22(6)7)39-31(42)25-14-12-13-24(25)30(41)27(18-20(2)3)38-32(43)26(15-17-46-9)37-33(44)28(19-21(4)5)36-23(8)40/h20-22,24-30,41H,10-19H2,1-9H3,(H,35,45)(H,36,40)(H,37,44)(H,38,43)(H,39,42)/t24-,25-,26+,27+,28+,29+,30+/m1/s1
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n/an/a<10n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16056
PNG
((1R,2R)-N-butyl-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-aceta...)
Show SMILES CCCCNC(=O)[C@@H]1CCC[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O
Show InChI InChI=1S/C29H54N4O5S/c1-8-9-14-30-27(36)22-12-10-11-21(22)26(35)24(16-18(2)3)33-28(37)23(13-15-39-7)32-29(38)25(17-19(4)5)31-20(6)34/h18-19,21-26,35H,8-17H2,1-7H3,(H,30,36)(H,31,34)(H,32,38)(H,33,37)/t21-,22-,23+,24+,25+,26+/m1/s1
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n/an/a 60n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16057
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES CCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC(=O)C[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
Show InChI InChI=1S/C34H61N5O7S/c1-10-11-13-35-34(46)29(21(6)7)39-31(43)25-18-23(41)17-24(25)30(42)27(15-19(2)3)38-32(44)26(12-14-47-9)37-33(45)28(16-20(4)5)36-22(8)40/h19-21,24-30,42H,10-18H2,1-9H3,(H,35,46)(H,36,40)(H,37,45)(H,38,44)(H,39,43)/t24-,25-,26+,27+,28+,29+,30+/m1/s1
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n/an/a 56n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16058
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(3S,4S)-4-{[(1S)-1-(bu...)
Show SMILES CCCCNC(=O)[C@@H](NC(=O)[C@@H]1CN(C)C[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
Show InChI InChI=1S/C34H64N6O6S/c1-11-12-14-35-34(46)29(22(6)7)39-31(43)25-19-40(9)18-24(25)30(42)27(16-20(2)3)38-32(44)26(13-15-47-10)37-33(45)28(17-21(4)5)36-23(8)41/h20-22,24-30,42H,11-19H2,1-10H3,(H,35,46)(H,36,41)(H,37,45)(H,38,44)(H,39,43)/t24-,25-,26+,27+,28+,29+,30+/m1/s1
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n/an/a 1.23E+3n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16059
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(3S,4R)-4-{[(1S)-1-(bu...)
Show SMILES CCCCNC(=O)[C@@H](NC(=O)[C@H]1[C@@H](CN(CC)C1=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
Show InChI InChI=1S/C35H64N6O7S/c1-11-13-15-36-34(47)29(22(7)8)40-33(46)28-24(19-41(12-2)35(28)48)30(43)26(17-20(3)4)39-31(44)25(14-16-49-10)38-32(45)27(18-21(5)6)37-23(9)42/h20-22,24-30,43H,11-19H2,1-10H3,(H,36,47)(H,37,42)(H,38,45)(H,39,44)(H,40,46)/t24-,25+,26+,27+,28-,29+,30+/m1/s1
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n/an/a 130n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16062
PNG
((2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acet...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@H]1CC(=O)C[C@H]1C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C28H48N4O8S/c1-14(2)10-22(24(35)19-12-18(34)13-20(19)25(36)29-16(5)28(39)40)32-26(37)21(8-9-41-7)31-27(38)23(11-15(3)4)30-17(6)33/h14-16,19-24,35H,8-13H2,1-7H3,(H,29,36)(H,30,33)(H,31,38)(H,32,37)(H,39,40)/t16-,19+,20+,21-,22-,23-,24-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))		BDBM29744
PNG
(hydroxyethylene tripeptide inhibitor, 1)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C
Show InChI InChI=1S/C25H49N3O4S/c1-8-9-13-26-24(31)19(6)16-22(29)21(15-18(4)5)28-25(32)20(12-14-33-7)27-23(30)11-10-17(2)3/h17-22,29H,8-16H2,1-7H3,(H,26,31)(H,27,30)(H,28,32)/t19-,20+,21+,22+/m1/s1
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n/an/a 1.40E+3n/an/an/an/a4.522



Novartis



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

Bioorg Med Chem Lett 19: 1361-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.036
BindingDB Entry DOI: 10.7270/Q2JS9NS3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cathepsin D


(Homo sapiens (Human))		BDBM29744
PNG
(hydroxyethylene tripeptide inhibitor, 1)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C
Show InChI InChI=1S/C25H49N3O4S/c1-8-9-13-26-24(31)19(6)16-22(29)21(15-18(4)5)28-25(32)20(12-14-33-7)27-23(30)11-10-17(2)3/h17-22,29H,8-16H2,1-7H3,(H,26,31)(H,27,30)(H,28,32)/t19-,20+,21+,22+/m1/s1
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n/an/a 370n/an/an/an/a3.122



Novartis



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

Bioorg Med Chem Lett 19: 1361-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.036
BindingDB Entry DOI: 10.7270/Q2JS9NS3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM29744
PNG
(hydroxyethylene tripeptide inhibitor, 1)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C
Show InChI InChI=1S/C25H49N3O4S/c1-8-9-13-26-24(31)19(6)16-22(29)21(15-18(4)5)28-25(32)20(12-14-33-7)27-23(30)11-10-17(2)3/h17-22,29H,8-16H2,1-7H3,(H,26,31)(H,27,30)(H,28,32)/t19-,20+,21+,22+/m1/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 19: 1366-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.055
BindingDB Entry DOI: 10.7270/Q2SB45S3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM29744
PNG
(hydroxyethylene tripeptide inhibitor, 1)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C
Show InChI InChI=1S/C25H49N3O4S/c1-8-9-13-26-24(31)19(6)16-22(29)21(15-18(4)5)28-25(32)20(12-14-33-7)27-23(30)11-10-17(2)3/h17-22,29H,8-16H2,1-7H3,(H,26,31)(H,27,30)(H,28,32)/t19-,20+,21+,22+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in CHO cells expressing human recombinant APP assessed as amyloid beta40 aggregation

Bioorg Med Chem Lett 19: 1366-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.055
BindingDB Entry DOI: 10.7270/Q2SB45S3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM50313796
PNG
((2R,4S,5S)-5-((S)-2-((S)-2-acetamidopropanamido)-4...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(C)=O
Show InChI InChI=1S/C24H46N4O5S/c1-8-9-11-25-22(31)16(4)14-21(30)20(13-15(2)3)28-24(33)19(10-12-34-7)27-23(32)17(5)26-18(6)29/h15-17,19-21,30H,8-14H2,1-7H3,(H,25,31)(H,26,29)(H,27,32)(H,28,33)/t16-,17+,19+,20+,21+/m1/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 20: 1924-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.139
BindingDB Entry DOI: 10.7270/Q2TD9XHH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50313797
PNG
((2R,4S,5S)-5-((S)-2-((S)-2-acetamido-3-methylbutan...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(C)=O)C(C)C
Show InChI InChI=1S/C26H50N4O5S/c1-9-10-12-27-24(33)18(6)15-22(32)21(14-16(2)3)30-25(34)20(11-13-36-8)29-26(35)23(17(4)5)28-19(7)31/h16-18,20-23,32H,9-15H2,1-8H3,(H,27,33)(H,28,31)(H,29,35)(H,30,34)/t18-,20+,21+,22+,23+/m1/s1
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n/an/a 370n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 20: 1924-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.139
BindingDB Entry DOI: 10.7270/Q2TD9XHH
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM29744
PNG
(hydroxyethylene tripeptide inhibitor, 1)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C
Show InChI InChI=1S/C25H49N3O4S/c1-8-9-13-26-24(31)19(6)16-22(29)21(15-18(4)5)28-25(32)20(12-14-33-7)27-23(30)11-10-17(2)3/h17-22,29H,8-16H2,1-7H3,(H,26,31)(H,27,30)(H,28,32)/t19-,20+,21+,22+/m1/s1
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n/an/a 370n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D

Bioorg Med Chem Lett 19: 1366-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.055
BindingDB Entry DOI: 10.7270/Q2SB45S3
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM50313796
PNG
((2R,4S,5S)-5-((S)-2-((S)-2-acetamidopropanamido)-4...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(C)=O
Show InChI InChI=1S/C24H46N4O5S/c1-8-9-11-25-22(31)16(4)14-21(30)20(13-15(2)3)28-24(33)19(10-12-34-7)27-23(32)17(5)26-18(6)29/h15-17,19-21,30H,8-14H2,1-7H3,(H,25,31)(H,26,29)(H,27,32)(H,28,33)/t16-,17+,19+,20+,21+/m1/s1
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n/an/a 35n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of Cathepsin D

Bioorg Med Chem Lett 20: 1924-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.139
BindingDB Entry DOI: 10.7270/Q2TD9XHH
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))		BDBM16053
PNG
((2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acet...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C30H54N4O7S/c1-16(2)14-23(26(36)20-10-9-11-21(20)27(37)34-25(18(5)6)30(40)41)33-28(38)22(12-13-42-8)32-29(39)24(15-17(3)4)31-19(7)35/h16-18,20-26,36H,9-15H2,1-8H3,(H,31,35)(H,32,39)(H,33,38)(H,34,37)(H,40,41)/t20-,21-,22+,23+,24+,25+,26+/m1/s1
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n/an/a 190n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair