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Compile Data Set for Download or QSAR

Found 56 hits of ic50 data for polymerid = 1671   
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 [1-453]


(Homo sapiens (Human))		BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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n/an/a 0.600n/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		3D
3D Structure (crystal)
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16060
PNG
((2R,3R)-3-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4...)
Show SMILES [H][C@]1(CC(=O)N(C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCCCC)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
Show InChI InChI=1S/C34H62N6O7S/c1-11-12-14-35-33(46)28(21(6)7)39-34(47)29-23(18-27(42)40(29)9)30(43)25(16-19(2)3)38-31(44)24(13-15-48-10)37-32(45)26(17-20(4)5)36-22(8)41/h19-21,23-26,28-30,43H,11-18H2,1-10H3,(H,35,46)(H,36,41)(H,37,45)(H,38,44)(H,39,47)/t23-,24+,25+,26+,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
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16057
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES [H][C@]1(CC(=O)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCCCC)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
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 1 [1-453]


(Homo sapiens (Human))		BDBM16048
PNG
((4S)-4-amino-4-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1R...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(O)=O |r|
Show InChI InChI=1S/C27H48N6O10/c1-12(2)9-17(19(34)10-14(5)23(38)30-15(6)27(42)43)31-25(40)18(11-20(29)35)32-26(41)22(13(3)4)33-24(39)16(28)7-8-21(36)37/h12-19,22,34H,7-11,28H2,1-6H3,(H2,29,35)(H,30,38)(H,31,40)(H,32,41)(H,33,39)(H,36,37)(H,42,43)/t14-,15+,16+,17+,18+,19+,22+/m1/s1
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n/an/a 12n/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 1 [1-453]


(Homo sapiens (Human))		BDBM16049
PNG
((4S)-4-[(2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S...)
Show SMILES [H][C@]1(CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C |r|
Show InChI InChI=1S/C43H66N8O14/c1-21(2)18-29(48-41(62)30(20-32(45)52)49-42(63)35(22(3)4)51-39(60)27(44)14-16-33(53)54)36(57)25-12-9-13-26(25)38(59)46-23(5)37(58)47-28(15-17-34(55)56)40(61)50-31(43(64)65)19-24-10-7-6-8-11-24/h6-8,10-11,21-23,25-31,35-36,57H,9,12-20,44H2,1-5H3,(H2,45,52)(H,46,59)(H,47,58)(H,48,62)(H,49,63)(H,50,61)(H,51,60)(H,53,54)(H,55,56)(H,64,65)/t23-,25+,26+,27-,28-,29-,30-,31-,35-,36-/m0/s1
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n/an/a 16n/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 1 [1-453]


(Homo sapiens (Human))		BDBM16055
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES [H][C@]1(CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCCCC)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
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 1 [1-453]


(Homo sapiens (Human))		BDBM16051
PNG
((4S)-4-amino-4-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S...)
Show SMILES [H][C@]1(CCC[C@H]1C(=O)N[C@@H](C)C(O)=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C |r|
Show InChI InChI=1S/C29H50N6O10/c1-13(2)11-19(24(39)16-7-6-8-17(16)25(40)32-15(5)29(44)45)33-27(42)20(12-21(31)36)34-28(43)23(14(3)4)35-26(41)18(30)9-10-22(37)38/h13-20,23-24,39H,6-12,30H2,1-5H3,(H2,31,36)(H,32,40)(H,33,42)(H,34,43)(H,35,41)(H,37,38)(H,44,45)/t15-,16+,17+,18-,19-,20-,23-,24-/m0/s1
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n/an/a 39n/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 1 [1-453]


(Homo sapiens (Human))		BDBM16050
PNG
((2S)-2-[(2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S...)
Show SMILES [H][C@]1(CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C |r|
Show InChI InChI=1S/C34H57N7O13/c1-15(2)13-22(28(47)18-7-6-8-19(18)30(49)37-17(5)29(48)38-21(34(53)54)10-12-26(45)46)39-32(51)23(14-24(36)42)40-33(52)27(16(3)4)41-31(50)20(35)9-11-25(43)44/h15-23,27-28,47H,6-14,35H2,1-5H3,(H2,36,42)(H,37,49)(H,38,48)(H,39,51)(H,40,52)(H,41,50)(H,43,44)(H,45,46)(H,53,54)/t17-,18+,19+,20-,21-,22-,23-,27-,28-/m0/s1
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n/an/a 40n/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 1 [1-453]


(Homo sapiens (Human))		BDBM16078
PNG
((2R,4S,5S)-N-butyl-5-[(2S)-2-[(2S)-2-acetamido-N,4...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(C)=O |r|
Show InChI InChI=1S/C26H50N4O5/c1-10-11-12-27-24(33)18(6)15-23(32)21(13-16(2)3)29-25(34)19(7)30(9)26(35)22(14-17(4)5)28-20(8)31/h16-19,21-23,32H,10-15H2,1-9H3,(H,27,33)(H,28,31)(H,29,34)/t18-,19+,21+,22+,23+/m1/s1
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n/an/a 100n/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 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16077
PNG
((2R,4S,5S)-N-butyl-5-[(2S)-2-[(2S)-2-acetamido-4-m...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
Show InChI InChI=1S/C25H48N4O5/c1-9-10-11-26-23(32)17(6)14-22(31)20(12-15(2)3)29-24(33)18(7)27-25(34)21(13-16(4)5)28-19(8)30/h15-18,20-22,31H,9-14H2,1-8H3,(H,26,32)(H,27,34)(H,28,30)(H,29,33)/t17-,18+,20+,21+,22+/m1/s1
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n/an/a 120n/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 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM29754
PNG
(macrocyclic peptidomimetic, 3h)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N1 |r|
Show InChI InChI=1S/C26H49N3O4/c1-6-7-16-27-25(32)20(3)18-23(30)22-17-19(2)14-12-10-8-9-11-13-15-24(31)29(5)21(4)26(33)28-22/h19-23,30H,6-18H2,1-5H3,(H,27,32)(H,28,33)/t19-,20-,21+,22+,23+/m1/s1
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n/an/a 150n/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
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16084
PNG
(AXQ093 | tert-butyl N-[(3R,6S,9R,13E)-3-[(1S,3R)-3...)
Show SMILES CCCCNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(C)C |r,t:20|
Show InChI InChI=1S/C31H55N5O7S2/c1-9-10-13-32-29(41)25(19(2)3)36-26(38)20(4)16-24(37)22-17-44-14-11-12-15-45-18-23(35-30(42)43-31(6,7)8)28(40)33-21(5)27(39)34-22/h11-12,19-25,37H,9-10,13-18H2,1-8H3,(H,32,41)(H,33,40)(H,34,39)(H,35,42)(H,36,38)/b12-11+/t20-,21+,22+,23+,24+,25+/m1/s1
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n/an/a 156n/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 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16054
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES [H][C@]1(CCC[C@H]1C(=O)N[C@@H](C)C(=O)NCCCC)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
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 1 [1-453]


(Homo sapiens (Human))		BDBM16053
PNG
((2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acet...)
Show SMILES [H][C@]1(CCC[C@H]1C(=O)N[C@@H](C(C)C)C(O)=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
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
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16088
PNG
((2R,4S)-4-[(4aS,12R,15S,17aS)-15-methyl-14,17-diox...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CS[C@H]2CCCN[C@H]2C(=O)N[C@@H](C)C(=O)N1 |r,t:16|
Show InChI InChI=1S/C24H42N4O4S2/c1-4-5-10-26-22(30)16(2)14-19(29)18-15-33-12-6-7-13-34-20-9-8-11-25-21(20)24(32)27-17(3)23(31)28-18/h6-7,16-21,25,29H,4-5,8-15H2,1-3H3,(H,26,30)(H,27,32)(H,28,31)/b7-6+/t16-,17+,18+,19+,20+,21-/m1/s1
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n/an/a 190n/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 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM29750
PNG
(macrocyclic peptidomimetic, 3d)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N[C@@H](C)C(=O)N1 |r|
Show InChI InChI=1S/C25H47N3O4/c1-5-6-15-26-24(31)19(3)17-22(29)21-16-18(2)13-11-9-7-8-10-12-14-23(30)27-20(4)25(32)28-21/h18-22,29H,5-17H2,1-4H3,(H,26,31)(H,27,30)(H,28,32)/t18-,19-,20+,21+,22+/m1/s1
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n/an/a 250n/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
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16081
PNG
(Olefins were mixtures of cis and trans isomers. | ...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1COC\C=C/CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1 |r,c:16|
Show InChI InChI=1S/C26H46N4O7S/c1-7-8-11-27-22(32)17(2)14-21(31)19-15-36-12-9-10-13-38-16-20(30-25(35)37-26(4,5)6)24(34)28-18(3)23(33)29-19/h9-10,17-21,31H,7-8,11-16H2,1-6H3,(H,27,32)(H,28,34)(H,29,33)(H,30,35)/b10-9-/t17-,18+,19+,20+,21+/m1/s1
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n/an/a 510n/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 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM29748
PNG
(NVP-ARV99 | macrocyclic peptidomimetic, 3b)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1 |r|
Show InChI InChI=1S/C24H45N3O4/c1-5-6-14-25-23(30)18(3)16-21(28)20-15-17(2)12-10-8-7-9-11-13-22(29)26-19(4)24(31)27-20/h17-21,28H,5-16H2,1-4H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,19+,20+,21+/m1/s1
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n/an/a 590n/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)
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16052
PNG
((2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acet...)
Show SMILES [H][C@]1(CCC[C@H]1C(=O)N[C@@H](C)C(O)=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
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
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16062
PNG
((2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acet...)
Show SMILES [H][C@]1(CC(=O)C[C@H]1C(=O)N[C@@H](C)C(O)=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
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
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16082
PNG
((2R,4S)-4-[(3S,6S,9R,13Z)-9-(acetylamino)-6-methyl...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1COC\C=C/CSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1 |r,c:16|
Show InChI InChI=1S/C23H40N4O6S/c1-5-6-9-24-21(30)15(2)12-20(29)18-13-33-10-7-8-11-34-14-19(26-17(4)28)23(32)25-16(3)22(31)27-18/h7-8,15-16,18-20,29H,5-6,9-14H2,1-4H3,(H,24,30)(H,25,32)(H,26,28)(H,27,31)/b8-7-/t15-,16+,18+,19+,20+/m1/s1
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n/an/a 1.12E+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 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16069
PNG
(dithia macrocycle compound 28 | tert-butyl N-[(3R,...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1 |r,t:16|
Show InChI InChI=1S/C26H46N4O6S2/c1-7-8-11-27-22(32)17(2)14-21(31)19-15-37-12-9-10-13-38-16-20(30-25(35)36-26(4,5)6)24(34)28-18(3)23(33)29-19/h9-10,17-21,31H,7-8,11-16H2,1-6H3,(H,27,32)(H,28,34)(H,29,33)(H,30,35)/b10-9+/t17-,18+,19+,20+,21+/m1/s1
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n/an/a 1.30E+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 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Beta-secretase 1 [1-453]


(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 |r|
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)
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM29747
PNG
(macrocyclic peptidomimetic, 3a)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCC(=O)N[C@@H](C)C(=O)N1 |r|
Show InChI InChI=1S/C23H43N3O4/c1-5-6-13-24-22(29)17(3)15-20(27)19-14-16(2)11-9-7-8-10-12-21(28)25-18(4)23(30)26-19/h16-20,27H,5-15H2,1-4H3,(H,24,29)(H,25,28)(H,26,30)/t16-,17-,18+,19+,20+/m1/s1
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n/an/a 1.60E+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
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16056
PNG
((1R,2R)-N-butyl-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-aceta...)
Show SMILES [H][C@]1(CCC[C@H]1C(=O)NCCCC)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
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 1 [1-453]


(Homo sapiens (Human))		BDBM16083
PNG
(cis-dithia macrocycle compound 41 | tert-butyl N-[...)
Show SMILES CCCCNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C/CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(C)C |r,c:20|
Show InChI InChI=1S/C31H55N5O7S2/c1-9-10-13-32-29(41)25(19(2)3)36-26(38)20(4)16-24(37)22-17-44-14-11-12-15-45-18-23(35-30(42)43-31(6,7)8)28(40)33-21(5)27(39)34-22/h11-12,19-25,37H,9-10,13-18H2,1-8H3,(H,32,41)(H,33,40)(H,34,39)(H,35,42)(H,36,38)/b12-11-/t20-,21+,22+,23+,24+,25+/m1/s1
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n/an/a 1.97E+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 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM29752
PNG
(macrocyclic peptidomimetic, 3f)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1 |r|
Show InChI InChI=1S/C26H49N3O4/c1-5-6-16-27-25(32)20(3)18-23(30)22-17-19(2)14-12-10-8-7-9-11-13-15-24(31)28-21(4)26(33)29-22/h19-23,30H,5-18H2,1-4H3,(H,27,32)(H,28,31)(H,29,33)/t19-,20-,21+,22+,23+/m1/s1
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n/an/a 2.10E+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
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM29746
PNG
(N-methyl-alanine tripeptide inhibitor, 2b)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)CCC(C)C |r|
Show InChI InChI=1S/C24H47N3O4/c1-9-10-13-25-23(30)18(6)15-21(28)20(14-17(4)5)26-24(31)19(7)27(8)22(29)12-11-16(2)3/h16-21,28H,9-15H2,1-8H3,(H,25,30)(H,26,31)/t18-,19+,20+,21+/m1/s1
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n/an/a 2.40E+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
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM29753
PNG
(macrocyclic peptidomimetic, 3g)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N(C)[C@@H](C)C(=O)N1 |r|
Show InChI InChI=1S/C25H47N3O4/c1-6-7-15-26-24(31)19(3)17-22(29)21-16-18(2)13-11-9-8-10-12-14-23(30)28(5)20(4)25(32)27-21/h18-22,29H,6-17H2,1-5H3,(H,26,31)(H,27,32)/t18-,19-,20+,21+,22+/m1/s1
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n/an/a 2.50E+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
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16059
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(3S,4R)-4-{[(1S)-1-(bu...)
Show SMILES [H][C@]1(CN(CC)C(=O)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCCCC)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
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 1 [1-453]


(Homo sapiens (Human))		BDBM16058
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(3S,4S)-4-{[(1S)-1-(bu...)
Show SMILES [H][C@]1(CN(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCCCC)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
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 1 [1-453]


(Homo sapiens (Human))		BDBM29745
PNG
(hydroxyethylene tripeptide inhibitor, 2a)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCC(C)C |r|
Show InChI InChI=1S/C23H45N3O4/c1-8-9-12-24-22(29)17(6)14-20(27)19(13-16(4)5)26-23(30)18(7)25-21(28)11-10-15(2)3/h15-20,27H,8-14H2,1-7H3,(H,24,29)(H,25,28)(H,26,30)/t17-,18+,19+,20+/m1/s1
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n/an/a 3.70E+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
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM29749
PNG
(macrocyclic peptidomimetic, 3c)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1 |r|
Show InChI InChI=1S/C23H43N3O4/c1-4-5-15-24-22(29)17(2)16-20(27)19-13-11-9-7-6-8-10-12-14-21(28)25-18(3)23(30)26-19/h17-20,27H,4-16H2,1-3H3,(H,24,29)(H,25,28)(H,26,30)/t17-,18+,19+,20+/m1/s1
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n/an/a 7.60E+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
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16068
PNG
(dithia macrocycle compound 27 | tert-butyl N-[(3R,...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C/CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1 |r,c:16|
Show InChI InChI=1S/C26H46N4O6S2/c1-7-8-11-27-22(32)17(2)14-21(31)19-15-37-12-9-10-13-38-16-20(30-25(35)36-26(4,5)6)24(34)28-18(3)23(33)29-19/h9-10,17-21,31H,7-8,11-16H2,1-6H3,(H,27,32)(H,28,34)(H,29,33)(H,30,35)/b10-9-/t17-,18+,19+,20+,21+/m1/s1
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n/an/a 9.00E+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 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16061
PNG
((2R,3S)-3-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4...)
Show SMILES [H][C@]1(CCO[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCCCC)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
Show InChI InChI=1S/C33H61N5O7S/c1-10-11-14-34-32(43)27(21(6)7)38-33(44)29-23(12-15-45-29)28(40)25(17-19(2)3)37-30(41)24(13-16-46-9)36-31(42)26(18-20(4)5)35-22(8)39/h19-21,23-29,40H,10-18H2,1-9H3,(H,34,43)(H,35,39)(H,36,42)(H,37,41)(H,38,44)/t23-,24-,25-,26-,27-,28-,29+/m0/s1
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n/an/a 9.56E+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 1 [1-453]


(Homo sapiens (Human))		BDBM16070
PNG
((2R,4S)-4-[(3R,6S,9R)-9-(acetylamino)-6-methyl-5,8...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1 |r|
Show InChI InChI=1S/C23H42N4O5S2/c1-5-6-9-24-21(30)15(2)12-20(29)18-13-33-10-7-8-11-34-14-19(26-17(4)28)23(32)25-16(3)22(31)27-18/h15-16,18-20,29H,5-14H2,1-4H3,(H,24,30)(H,25,32)(H,26,28)(H,27,31)/t15-,16+,18+,19+,20+/m1/s1
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n/an/a>1.00E+4n/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 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16085
PNG
((2R,4S)-4-[(8R,11S,13aR,17aS)-11-methyl-10,13-diox...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CS[C@@H]2CNCC[C@@H]2C(=O)N[C@@H](C)C(=O)N1 |r,t:16|
Show InChI InChI=1S/C24H42N4O4S2/c1-4-5-9-26-22(30)16(2)13-20(29)19-15-33-11-6-7-12-34-21-14-25-10-8-18(21)24(32)27-17(3)23(31)28-19/h6-7,16-21,25,29H,4-5,8-15H2,1-3H3,(H,26,30)(H,27,32)(H,28,31)/b7-6+/t16-,17+,18+,19+,20+,21-/m1/s1
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n/an/a>1.00E+4n/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 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16086
PNG
((2R,4S)-4-[(8R,11S,13aS,17aR)-11-methyl-10,13-diox...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CS[C@H]2CNCC[C@H]2C(=O)N[C@@H](C)C(=O)N1 |r,t:16|
Show InChI InChI=1S/C24H42N4O4S2/c1-4-5-9-26-22(30)16(2)13-20(29)19-15-33-11-6-7-12-34-21-14-25-10-8-18(21)24(32)27-17(3)23(31)28-19/h6-7,16-21,25,29H,4-5,8-15H2,1-3H3,(H,26,30)(H,27,32)(H,28,31)/b7-6+/t16-,17+,18-,19+,20+,21+/m1/s1
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n/an/a>1.00E+4n/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 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16067
PNG
(dithia macrocycle compound 26 | tert-butyl N-[(5R,...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCc2ccc(CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)cc2 |r|
Show InChI InChI=1S/C30H48N4O6S2/c1-7-8-13-31-26(36)19(2)14-25(35)23-17-41-15-21-9-11-22(12-10-21)16-42-18-24(34-29(39)40-30(4,5)6)28(38)32-20(3)27(37)33-23/h9-12,19-20,23-25,35H,7-8,13-18H2,1-6H3,(H,31,36)(H,32,38)(H,33,37)(H,34,39)/t19-,20+,23+,24+,25+/m1/s1
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n/an/a>1.00E+4n/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 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16089
PNG
((2R,4S)-4-[(3S,6R,13aS,17aS)-3-methyl-1,4-dioxo-1H...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CC[C@@H]2CNCC[C@@H]2C(=O)N[C@@H](C)C(=O)N1 |r,t:16|
Show InChI InChI=1S/C25H44N4O4S/c1-4-5-11-27-23(31)17(2)14-22(30)21-16-34-13-8-6-7-9-19-15-26-12-10-20(19)25(33)28-18(3)24(32)29-21/h6,8,17-22,26,30H,4-5,7,9-16H2,1-3H3,(H,27,31)(H,28,33)(H,29,32)/b8-6+/t17-,18+,19-,20+,21+,22+/m1/s1
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n/an/a>1.00E+4n/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 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16090
PNG
((2R,4S)-4-[(3S,6R,13aR,17aR)-3-methyl-1,4-dioxo-1H...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CC[C@H]2CNCC[C@H]2C(=O)N[C@@H](C)C(=O)N1 |r,t:16|
Show InChI InChI=1S/C25H44N4O4S/c1-4-5-11-27-23(31)17(2)14-22(30)21-16-34-13-8-6-7-9-19-15-26-12-10-20(19)25(33)28-18(3)24(32)29-21/h6,8,17-22,26,30H,4-5,7,9-16H2,1-3H3,(H,27,31)(H,28,33)(H,29,32)/b8-6+/t17-,18+,19+,20-,21+,22+/m1/s1
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n/an/a>1.00E+4n/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 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16091
PNG
((2R,4S)-4-[(4aR,12R,15S,17aS)-15-methyl-14,17-diox...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CC[C@@H]2CCCN[C@@H]2C(=O)N[C@@H](C)C(=O)N1 |r,t:16|
Show InChI InChI=1S/C25H44N4O4S/c1-4-5-12-27-23(31)17(2)15-21(30)20-16-34-14-8-6-7-10-19-11-9-13-26-22(19)25(33)28-18(3)24(32)29-20/h6,8,17-22,26,30H,4-5,7,9-16H2,1-3H3,(H,27,31)(H,28,33)(H,29,32)/b8-6+/t17-,18+,19-,20+,21+,22+/m1/s1
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n/an/a>1.00E+4n/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 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16092
PNG
((2R,4S)-4-[(4aS,12R,15S,17aR)-15-methyl-14,17-diox...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CC[C@H]2CCCN[C@H]2C(=O)N[C@@H](C)C(=O)N1 |r,t:16|
Show InChI InChI=1S/C25H44N4O4S/c1-4-5-12-27-23(31)17(2)15-21(30)20-16-34-14-8-6-7-10-19-11-9-13-26-22(19)25(33)28-18(3)24(32)29-20/h6,8,17-22,26,30H,4-5,7,9-16H2,1-3H3,(H,27,31)(H,28,33)(H,29,32)/b8-6+/t17-,18+,19+,20+,21+,22-/m1/s1
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n/an/a>1.00E+4n/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 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16066
PNG
(dithia macrocycle compound 25 | tert-butyl N-[(3R,...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1 |r|
Show InChI InChI=1S/C28H52N4O6S2/c1-7-8-13-29-24(34)19(2)16-23(33)21-17-39-14-11-9-10-12-15-40-18-22(32-27(37)38-28(4,5)6)26(36)30-20(3)25(35)31-21/h19-23,33H,7-18H2,1-6H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)/t19-,20+,21+,22+,23+/m1/s1
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n/an/a>1.00E+4n/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 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16063
PNG
((2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acet...)
Show SMILES [H][C@]1(CC(=C)C[C@H]1C(=O)N[C@@H](C)C(O)=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
Show InChI InChI=1S/C29H50N4O7S/c1-15(2)11-23(25(35)20-13-17(5)14-21(20)26(36)30-18(6)29(39)40)33-27(37)22(9-10-41-8)32-28(38)24(12-16(3)4)31-19(7)34/h15-16,18,20-25,35H,5,9-14H2,1-4,6-8H3,(H,30,36)(H,31,34)(H,32,38)(H,33,37)(H,39,40)/t18-,20+,21+,22-,23-,24-,25-/m0/s1
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n/an/a>1.00E+4n/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 1 [1-453]


(Homo sapiens (Human))		BDBM16071
PNG
((2R,4S)-4-[(3R,6S,9R)-9-(acetylamino)-6-methyl-5,8...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1 |r|
Show InChI InChI=1S/C24H44N4O5S2/c1-5-6-10-25-22(31)16(2)13-21(30)19-14-34-11-8-7-9-12-35-15-20(27-18(4)29)24(33)26-17(3)23(32)28-19/h16-17,19-21,30H,5-15H2,1-4H3,(H,25,31)(H,26,33)(H,27,29)(H,28,32)/t16-,17+,19+,20+,21+/m1/s1
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n/an/a>1.00E+4n/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 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16072
PNG
((2R,4S)-4-[(3R,6S,9R)-9-(acetylamino)-6-methyl-5,8...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCCSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1 |r|
Show InChI InChI=1S/C25H46N4O5S2/c1-5-6-11-26-23(32)17(2)14-22(31)20-15-35-12-9-7-8-10-13-36-16-21(28-19(4)30)25(34)27-18(3)24(33)29-20/h17-18,20-22,31H,5-16H2,1-4H3,(H,26,32)(H,27,34)(H,28,30)(H,29,33)/t17-,18+,20+,21+,22+/m1/s1
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n/an/a>1.00E+4n/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 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16079
PNG
(oxygen-linked macrocycle compound 16 | tert-butyl ...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1COCCCCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1 |r|
Show InChI InChI=1S/C26H48N4O8/c1-7-8-11-27-22(32)17(2)14-21(31)19-15-36-12-9-10-13-37-16-20(30-25(35)38-26(4,5)6)24(34)28-18(3)23(33)29-19/h17-21,31H,7-16H2,1-6H3,(H,27,32)(H,28,34)(H,29,33)(H,30,35)/t17-,18+,19+,20+,21+/m1/s1
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n/an/a>1.00E+4n/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 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16073
PNG
((2R,4S)-4-[(5R,8S,11R)-11-(acetylamino)-8-methyl-7...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCc2ccc(CSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1)cc2 |r|
Show InChI InChI=1S/C27H42N4O5S2/c1-5-6-11-28-25(34)17(2)12-24(33)22-15-37-13-20-7-9-21(10-8-20)14-38-16-23(30-19(4)32)27(36)29-18(3)26(35)31-22/h7-10,17-18,22-24,33H,5-6,11-16H2,1-4H3,(H,28,34)(H,29,36)(H,30,32)(H,31,35)/t17-,18+,22+,23+,24+/m1/s1
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n/an/a>1.00E+4n/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 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16075
PNG
((2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(3R,6S,13E)-...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CSCCC(=O)N[C@@H](C)C(=O)N1 |r,t:16|
Show InChI InChI=1S/C21H37N3O4S2/c1-4-5-9-22-20(27)15(2)13-18(25)17-14-30-11-7-6-10-29-12-8-19(26)23-16(3)21(28)24-17/h6-7,15-18,25H,4-5,8-14H2,1-3H3,(H,22,27)(H,23,26)(H,24,28)/b7-6+/t15-,16+,17+,18+/m1/s1
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n/an/a>1.00E+4n/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 49: 4544-67 (2006)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2RV0KZN
More data for this
Ligand-Target Pair
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