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Compile Data Set for Download or QSAR

Found 138 hits with Last Name = 'wolfe' and Initial = 'ms'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006222
PNG
((1S,2R,5R)-5-(6-Amino-purin-9-yl)-3-hydroxymethyl-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C=C(CO)[C@@H](O)[C@H]1O |r,t:13|
Show InChI InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)/t6-,8-,9+/m1/s1
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3.80n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy) rate of inactivation by NpcA


J Med Chem 35: 1782-91 (1992)


BindingDB Entry DOI: 10.7270/Q23J3BW0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50100439
PNG
(4-[2-(5-{2-[2-(2-Amino-3-carboxy-propionylamino)-3...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(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
Show InChI InChI=1S/C40H62N8O14/c1-19(2)14-26(45-38(59)27(18-30(42)50)46-39(60)33(20(3)4)48-36(57)24(41)17-32(53)54)29(49)15-21(5)34(55)43-22(6)35(56)44-25(12-13-31(51)52)37(58)47-28(40(61)62)16-23-10-8-7-9-11-23/h7-11,19-22,24-29,33,49H,12-18,41H2,1-6H3,(H2,42,50)(H,43,55)(H,44,56)(H,45,59)(H,46,60)(H,47,58)(H,48,57)(H,51,52)(H,53,54)(H,61,62)/t21-,22+,24+,25+,26+,27+,28+,29?,33+/m1/s1
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10n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of human recombinant beta-secretase


J Med Chem 44: 2039-60 (2001)


BindingDB Entry DOI: 10.7270/Q27S7PGX
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006218
PNG
((1R,2S,3R)-3-(6-amino-9H-purin-9-yl)cyclopentane-1...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h3-6,8,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,8+/m1/s1
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12n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


J Med Chem 35: 1782-91 (1992)


BindingDB Entry DOI: 10.7270/Q23J3BW0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006220
PNG
(3-(6-Amino-purin-9-yl)-5-vinyl-cyclopentane-1,2-di...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@H](C=C)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H15N5O2/c1-2-6-3-7(10(19)9(6)18)17-5-16-8-11(13)14-4-15-12(8)17/h2,4-7,9-10,18-19H,1,3H2,(H2,13,14,15)/t6-,7+,9+,10-/m0/s1
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22n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


J Med Chem 35: 1782-91 (1992)


BindingDB Entry DOI: 10.7270/Q23J3BW0
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006221
PNG
(3-(6-Amino-purin-9-yl)-5-methyl-cyclopentane-1,2-d...)
Show SMILES C[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O2/c1-5-2-6(9(18)8(5)17)16-4-15-7-10(12)13-3-14-11(7)16/h3-6,8-9,17-18H,2H2,1H3,(H2,12,13,14)/t5-,6+,8+,9-/m0/s1
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27n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


J Med Chem 35: 1782-91 (1992)


BindingDB Entry DOI: 10.7270/Q23J3BW0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50280299
PNG
((2R,3R,4S)-2-(6-Amino-purin-9-yl)-5-[1-fluoro-meth...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O\C(=C/F)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H10FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h1-3,6-7,10,17-18H,(H2,12,13,14)/b4-1-/t6-,7-,10-/m1/s1
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39n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against recombinant rat liver S-adenosylhomocysteine hydrolase


Bioorg Med Chem Lett 2: 1741-1744 (1992)


Article DOI: 10.1016/S0960-894X(00)80467-9
BindingDB Entry DOI: 10.7270/Q21Z44B7
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50280301
PNG
((2R,3R,4S)-2-(6-Amino-purin-9-yl)-5-[1-fluoro-meth...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O\C(=C\F)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H10FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h1-3,6-7,10,17-18H,(H2,12,13,14)/b4-1+/t6-,7-,10-/m1/s1
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40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against recombinant rat liver S-adenosylhomocysteine hydrolase


Bioorg Med Chem Lett 2: 1741-1744 (1992)


Article DOI: 10.1016/S0960-894X(00)80467-9
BindingDB Entry DOI: 10.7270/Q21Z44B7
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006215
PNG
((1'R,2'S,3'R)-9-(2',3'-dihydroxycyclopent-4'-enyl)...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C=C[C@@H](O)[C@H]1O |c:13|
Show InChI InChI=1S/C10H11N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h1-6,8,16-17H,(H2,11,12,13)/t5-,6-,8+/m1/s1
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49n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


J Med Chem 35: 1782-91 (1992)


BindingDB Entry DOI: 10.7270/Q23J3BW0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50100440
PNG
(4-(2-{5-[2-(2-Amino-3-methyl-butyrylamino)-3-carba...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C(C)C)C(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
Show InChI InChI=1S/C36H57N7O11/c1-18(2)14-24(41-34(51)25(17-28(37)45)42-35(52)30(38)19(3)4)27(44)15-20(5)31(48)39-21(6)32(49)40-23(12-13-29(46)47)33(50)43-26(36(53)54)16-22-10-8-7-9-11-22/h7-11,18-21,23-27,30,44H,12-17,38H2,1-6H3,(H2,37,45)(H,39,48)(H,40,49)(H,41,51)(H,42,52)(H,43,50)(H,46,47)(H,53,54)/t20-,21+,23+,24+,25+,26+,27?,30+/m1/s1
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68n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of human recombinant beta-secretase


J Med Chem 44: 2039-60 (2001)


BindingDB Entry DOI: 10.7270/Q27S7PGX
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50280300
PNG
((1R,2S,3R)-3-(6-Amino-purin-9-yl)-5-[1-fluoro-meth...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C\C(=C/F)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H12FN5O2/c12-2-5-1-6(9(19)8(5)18)17-4-16-7-10(13)14-3-15-11(7)17/h2-4,6,8-9,18-19H,1H2,(H2,13,14,15)/b5-2+/t6-,8-,9+/m1/s1
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87n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against recombinant rat liver S-adenosylhomocysteine hydrolase


Bioorg Med Chem Lett 2: 1741-1744 (1992)


Article DOI: 10.1016/S0960-894X(00)80467-9
BindingDB Entry DOI: 10.7270/Q21Z44B7
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50280298
PNG
((1R,2S,3R)-3-(6-Amino-purin-9-yl)-5-[1-fluoro-meth...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C\C(=C\F)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H12FN5O2/c12-2-5-1-6(9(19)8(5)18)17-4-16-7-10(13)14-3-15-11(7)17/h2-4,6,8-9,18-19H,1H2,(H2,13,14,15)/b5-2-/t6-,8-,9+/m1/s1
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112n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against recombinant rat liver S-adenosylhomocysteine hydrolase


Bioorg Med Chem Lett 2: 1741-1744 (1992)


Article DOI: 10.1016/S0960-894X(00)80467-9
BindingDB Entry DOI: 10.7270/Q21Z44B7
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006217
PNG
(3-(6-Amino-purin-9-yl)-5-ethyl-cyclopentane-1,2-di...)
Show SMILES CC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H17N5O2/c1-2-6-3-7(10(19)9(6)18)17-5-16-8-11(13)14-4-15-12(8)17/h4-7,9-10,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,7+,9+,10-/m0/s1
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586n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


J Med Chem 35: 1782-91 (1992)


BindingDB Entry DOI: 10.7270/Q23J3BW0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50018205
PNG
(4-(6-Amino-purin-9-yl)-5-hydroxy-2-hydroxymethyl-c...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C=C(CO)C(=O)[C@H]1O |t:13|
Show InChI InChI=1S/C11H11N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,9,17,19H,2H2,(H2,12,13,14)/t6-,9+/m1/s1
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800n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity towards S-adenosylhomocysteine hydrolase was determined using [3H]-AdoHcy as radioligand


J Med Chem 32: 1415-8 (1989)


BindingDB Entry DOI: 10.7270/Q29P30NZ
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006219
PNG
(3-(6-Amino-purin-9-yl)-5-methyl-cyclopentane-1,2-d...)
Show SMILES C[C@@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O2/c1-5-2-6(9(18)8(5)17)16-4-15-7-10(12)13-3-14-11(7)16/h3-6,8-9,17-18H,2H2,1H3,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1
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5.02E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


J Med Chem 35: 1782-91 (1992)


BindingDB Entry DOI: 10.7270/Q23J3BW0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006223
PNG
(5-(6-Amino-purin-9-yl)-3-methyl-cyclopent-3-ene-1,...)
Show SMILES CC1=C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |t:1|
Show InChI InChI=1S/C11H13N5O2/c1-5-2-6(9(18)8(5)17)16-4-15-7-10(12)13-3-14-11(7)16/h2-4,6,8-9,17-18H,1H3,(H2,12,13,14)/t6-,8-,9+/m1/s1
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9.15E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


J Med Chem 35: 1782-91 (1992)


BindingDB Entry DOI: 10.7270/Q23J3BW0
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006216
PNG
(3-(6-Amino-purin-9-yl)-5-phenyl-cyclopentane-1,2-d...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@@H]([C@@H](O)[C@H]1O)c1ccccc1
Show InChI InChI=1S/C16H17N5O2/c17-15-12-16(19-7-18-15)21(8-20-12)11-6-10(13(22)14(11)23)9-4-2-1-3-5-9/h1-5,7-8,10-11,13-14,22-23H,6H2,(H2,17,18,19)/t10-,11-,13-,14+/m1/s1
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6.76E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


J Med Chem 35: 1782-91 (1992)


BindingDB Entry DOI: 10.7270/Q23J3BW0
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50410179
PNG
(CHEMBL2096800)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H]([C@H](C)OCc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(C)C)C(=O)N[C@H]([C@H](C)CC)C(=O)NC(C)(C)C(=O)OC
Show InChI InChI=1S/C72H123N13O17/c1-28-42(13)52(76-56(88)48(38(5)6)74-57(89)49(39(7)8)78-63(95)69(19,20)82-46(86)35-73-55(87)47(37(3)4)81-67(99)102-68(16,17)18)61(93)84-71(23,24)65(97)80-54(44(15)101-36-45-33-31-30-32-34-45)59(91)75-51(41(11)12)60(92)83-70(21,22)64(96)79-50(40(9)10)58(90)77-53(43(14)29-2)62(94)85-72(25,26)66(98)100-27/h30-34,37-44,47-54H,28-29,35-36H2,1-27H3,(H,73,87)(H,74,89)(H,75,91)(H,76,88)(H,77,90)(H,78,95)(H,79,96)(H,80,97)(H,81,99)(H,82,86)(H,83,92)(H,84,93)(H,85,94)/t42-,43-,44+,47-,48-,49-,50-,51-,52-,53-,54-/m1/s1
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n/an/a 0.140n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter


J Med Chem 47: 3931-3 (2004)


Article DOI: 10.1021/jm049788c
BindingDB Entry DOI: 10.7270/Q29Z94C2
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50410179
PNG
(CHEMBL2096800)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H]([C@H](C)OCc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(C)C)C(=O)N[C@H]([C@H](C)CC)C(=O)NC(C)(C)C(=O)OC
Show InChI InChI=1S/C72H123N13O17/c1-28-42(13)52(76-56(88)48(38(5)6)74-57(89)49(39(7)8)78-63(95)69(19,20)82-46(86)35-73-55(87)47(37(3)4)81-67(99)102-68(16,17)18)61(93)84-71(23,24)65(97)80-54(44(15)101-36-45-33-31-30-32-34-45)59(91)75-51(41(11)12)60(92)83-70(21,22)64(96)79-50(40(9)10)58(90)77-53(43(14)29-2)62(94)85-72(25,26)66(98)100-27/h30-34,37-44,47-54H,28-29,35-36H2,1-27H3,(H,73,87)(H,74,89)(H,75,91)(H,76,88)(H,77,90)(H,78,95)(H,79,96)(H,80,97)(H,81,99)(H,82,86)(H,83,92)(H,84,93)(H,85,94)/t42-,43-,44+,47-,48-,49-,50-,51-,52-,53-,54-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Gamma-secretase from APP-transfected CHO cells


J Med Chem 47: 3931-3 (2004)


Article DOI: 10.1021/jm049788c
BindingDB Entry DOI: 10.7270/Q29Z94C2
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50143457
PNG
((R)-methyl 2-((R)-2-(3-benzyl-3-((2S,3R)-3-(tert-b...)
Show SMILES COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(C)C
Show InChI InChI=1S/C35H52N4O7/c1-23(2)19-28(31(41)38-30(24(3)4)32(42)45-8)36-33(43)39(21-26-17-13-10-14-18-26)22-29(40)27(20-25-15-11-9-12-16-25)37-34(44)46-35(5,6)7/h9-18,23-24,27-30,40H,19-22H2,1-8H3,(H,36,43)(H,37,44)(H,38,41)/t27-,28-,29+,30-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase isolated from HeLa cells by ELISA


J Med Chem 47: 6485-9 (2004)


Article DOI: 10.1021/jm049566e
BindingDB Entry DOI: 10.7270/Q2MK6DP8
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50157581
PNG
((S)-methyl 2-((S)-2-(3-benzyl-3-((2R,3R)-3-(tert-b...)
Show SMILES COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N(C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(C)C |r|
Show InChI InChI=1S/C35H52N4O7/c1-23(2)19-28(31(41)38-30(24(3)4)32(42)45-8)36-33(43)39(21-26-17-13-10-14-18-26)22-29(40)27(20-25-15-11-9-12-16-25)37-34(44)46-35(5,6)7/h9-18,23-24,27-30,40H,19-22H2,1-8H3,(H,36,43)(H,37,44)(H,38,41)/t27-,28+,29-,30+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase isolated from HeLa cells by ELISA


J Med Chem 47: 6485-9 (2004)


Article DOI: 10.1021/jm049566e
BindingDB Entry DOI: 10.7270/Q2MK6DP8
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50410182
PNG
(CHEMBL2096799)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H]([C@H](C)OCc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(C)C)C(=O)N[C@H]([C@H](C)CC)C(=O)NC(C)(C)C(=O)OC
Show InChI InChI=1S/C67H114N12O16/c1-26-39(11)48(71-51(81)44(35(3)4)69-52(82)45(36(5)6)73-58(88)64(17,18)76-43(80)33-68-62(92)95-63(14,15)16)56(86)78-66(21,22)60(90)75-50(41(13)94-34-42-31-29-28-30-32-42)54(84)70-47(38(9)10)55(85)77-65(19,20)59(89)74-46(37(7)8)53(83)72-49(40(12)27-2)57(87)79-67(23,24)61(91)93-25/h28-32,35-41,44-50H,26-27,33-34H2,1-25H3,(H,68,92)(H,69,82)(H,70,84)(H,71,81)(H,72,83)(H,73,88)(H,74,89)(H,75,90)(H,76,80)(H,77,85)(H,78,86)(H,79,87)/t39-,40-,41+,44+,45-,46-,47-,48-,49-,50-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter


J Med Chem 47: 3931-3 (2004)


Article DOI: 10.1021/jm049788c
BindingDB Entry DOI: 10.7270/Q29Z94C2
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50410183
PNG
(CHEMBL2096801)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H]([C@H](C)OCc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(C)C)C(=O)N[C@H]([C@H](C)CC)C(=O)NC(C)(C)C(=O)OC
Show InChI InChI=1S/C76H130N14O18/c1-30-44(13)54(80-58(93)50(40(5)6)78-59(94)51(41(7)8)83-65(100)72(19,20)86-48(91)37-77-57(92)49(39(3)4)82-68(103)75(25,26)90-70(105)108-71(16,17)18)63(98)88-74(23,24)67(102)85-56(46(15)107-38-47-35-33-32-34-36-47)61(96)79-53(43(11)12)62(97)87-73(21,22)66(101)84-52(42(9)10)60(95)81-55(45(14)31-2)64(99)89-76(27,28)69(104)106-29/h32-36,39-46,49-56H,30-31,37-38H2,1-29H3,(H,77,92)(H,78,94)(H,79,96)(H,80,93)(H,81,95)(H,82,103)(H,83,100)(H,84,101)(H,85,102)(H,86,91)(H,87,97)(H,88,98)(H,89,99)(H,90,105)/t44-,45-,46+,49-,50-,51-,52-,53-,54-,55-,56-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter


J Med Chem 47: 3931-3 (2004)


Article DOI: 10.1021/jm049788c
BindingDB Entry DOI: 10.7270/Q29Z94C2
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50150691
PNG
(311951 | CHEMBL437635)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H]([C@H](C)OCc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(C)C)C(=O)N[C@H]([C@H](C)CC)C(=O)NC(C)(C)C(=O)OC
Show InChI InChI=1S/C82H141N15O19/c1-32-48(15)59(87-64(101)55(44(7)8)85-65(102)56(45(9)10)90-71(108)78(21,22)93-53(98)40-83-63(100)54(43(5)6)89-72(109)79(23,24)94-62(99)52(39-42(3)4)84-76(113)116-77(18,19)20)69(106)96-81(27,28)74(111)92-61(50(17)115-41-51-37-35-34-36-38-51)67(104)86-58(47(13)14)68(105)95-80(25,26)73(110)91-57(46(11)12)66(103)88-60(49(16)33-2)70(107)97-82(29,30)75(112)114-31/h34-38,42-50,52,54-61H,32-33,39-41H2,1-31H3,(H,83,100)(H,84,113)(H,85,102)(H,86,104)(H,87,101)(H,88,103)(H,89,109)(H,90,108)(H,91,110)(H,92,111)(H,93,98)(H,94,99)(H,95,105)(H,96,106)(H,97,107)/t48-,49-,50+,52-,54-,55-,56-,57-,58-,59-,60-,61-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter


J Med Chem 47: 3931-3 (2004)


Article DOI: 10.1021/jm049788c
BindingDB Entry DOI: 10.7270/Q29Z94C2
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50150696
PNG
(CHEMBL436787 | methyl 2-[(2R,3R)-2-[(2R)-2-{2-[(2R...)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H]([C@H](C)OCc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(C)C)C(=O)N[C@H]([C@H](C)CC)C(=O)NC(C)(C)C(=O)OC
Show InChI InChI=1S/C61H104N10O14/c1-24-36(11)44(64-47(72)40(32(3)4)62-49(74)42(34(7)8)68-57(82)85-58(14,15)16)52(77)70-60(19,20)55(80)67-46(38(13)84-31-39-29-27-26-28-30-39)50(75)63-43(35(9)10)51(76)69-59(17,18)54(79)66-41(33(5)6)48(73)65-45(37(12)25-2)53(78)71-61(21,22)56(81)83-23/h26-30,32-38,40-46H,24-25,31H2,1-23H3,(H,62,74)(H,63,75)(H,64,72)(H,65,73)(H,66,79)(H,67,80)(H,68,82)(H,69,76)(H,70,77)(H,71,78)/t36-,37-,38+,40-,41-,42-,43-,44-,45-,46-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter


J Med Chem 47: 3931-3 (2004)


Article DOI: 10.1021/jm049788c
BindingDB Entry DOI: 10.7270/Q29Z94C2
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50150689
PNG
(311952 | CHEMBL411599)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H]([C@H](C)OCc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(C)C)C(=O)N[C@H]([C@H](C)CC)C(=O)NC(C)(C)C(=O)OC
Show InChI InChI=1S/C84H144N16O20/c1-32-49(15)61(90-66(105)57(45(7)8)88-67(106)58(46(9)10)93-73(112)80(21,22)96-55(102)41-85-65(104)56(44(5)6)92-74(113)81(23,24)97-64(103)53(39-43(3)4)87-54(101)40-86-78(117)120-79(18,19)20)71(110)99-83(27,28)76(115)95-63(51(17)119-42-52-37-35-34-36-38-52)69(108)89-60(48(13)14)70(109)98-82(25,26)75(114)94-59(47(11)12)68(107)91-62(50(16)33-2)72(111)100-84(29,30)77(116)118-31/h34-38,43-51,53,56-63H,32-33,39-42H2,1-31H3,(H,85,104)(H,86,117)(H,87,101)(H,88,106)(H,89,108)(H,90,105)(H,91,107)(H,92,113)(H,93,112)(H,94,114)(H,95,115)(H,96,102)(H,97,103)(H,98,109)(H,99,110)(H,100,111)/t49-,50-,51+,53-,56-,57-,58-,59-,60-,61-,62-,63-/m1/s1
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n/an/a 26n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter


J Med Chem 47: 3931-3 (2004)


Article DOI: 10.1021/jm049788c
BindingDB Entry DOI: 10.7270/Q29Z94C2
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50410178
PNG
(CHEMBL2096802)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H]([C@H](C)OCc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(C)C)C(=O)N[C@H]([C@H](C)CC)C(=O)NC(C)(C)C(=O)OC
Show InChI InChI=1S/C65H111N11O15/c1-26-38(11)46(68-49(77)42(34(3)4)66-50(78)43(35(5)6)71-58(86)64(21,22)76-60(88)91-61(14,15)16)54(82)74-63(19,20)57(85)72-48(40(13)90-33-41-31-29-28-30-32-41)52(80)67-45(37(9)10)53(81)73-62(17,18)56(84)70-44(36(7)8)51(79)69-47(39(12)27-2)55(83)75-65(23,24)59(87)89-25/h28-32,34-40,42-48H,26-27,33H2,1-25H3,(H,66,78)(H,67,80)(H,68,77)(H,69,79)(H,70,84)(H,71,86)(H,72,85)(H,73,81)(H,74,82)(H,75,83)(H,76,88)/t38-,39-,40+,42-,43-,44-,45-,46-,47-,48-/m1/s1
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n/an/a 28n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter


J Med Chem 47: 3931-3 (2004)


Article DOI: 10.1021/jm049788c
BindingDB Entry DOI: 10.7270/Q29Z94C2
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50100436
PNG
(CHEMBL412768 | NH2-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C73H118N16O27/c1-11-37(8)59(88-66(108)45(23-27-56(101)102)79-63(105)43(21-25-54(97)98)81-72(114)60(39(10)91)89-62(104)41(75)19-15-16-28-74)71(113)85-49(33-90)68(110)80-44(22-26-55(99)100)65(107)87-58(36(6)7)70(112)83-47(31-51(76)93)67(109)82-46(29-34(2)3)50(92)32-52(94)86-57(35(4)5)69(111)77-38(9)61(103)78-42(20-24-53(95)96)64(106)84-48(73(115)116)30-40-17-13-12-14-18-40/h12-14,17-18,34-39,41-50,57-60,90-92H,11,15-16,19-33,74-75H2,1-10H3,(H2,76,93)(H,77,111)(H,78,103)(H,79,105)(H,80,110)(H,81,114)(H,82,109)(H,83,112)(H,84,106)(H,85,113)(H,86,94)(H,87,107)(H,88,108)(H,89,104)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,115,116)/t37-,38-,39+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,57-,58-,59-,60-/m0/s1
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PubMed
n/an/a 30n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of beta-secretase was evaluated


J Med Chem 44: 2039-60 (2001)


BindingDB Entry DOI: 10.7270/Q27S7PGX
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50143453
PNG
((R)-methyl 2-((R)-2-(3-benzyl-3-((2S,3R)-3-(tert-b...)
Show SMILES COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1
Show InChI InChI=1S/C36H54N4O7/c1-24(2)19-29(32(42)37-30(20-25(3)4)33(43)46-8)38-34(44)40(22-27-17-13-10-14-18-27)23-31(41)28(21-26-15-11-9-12-16-26)39-35(45)47-36(5,6)7/h9-18,24-25,28-31,41H,19-23H2,1-8H3,(H,37,42)(H,38,44)(H,39,45)/t28-,29-,30-,31+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase isolated from HeLa cells by ELISA


J Med Chem 47: 6485-9 (2004)


Article DOI: 10.1021/jm049566e
BindingDB Entry DOI: 10.7270/Q2MK6DP8
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50157595
PNG
((R)-methyl 2-((R)-2-(3-benzyl-3-((2R,3S)-3-(tert-b...)
Show SMILES COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(C)C |r|
Show InChI InChI=1S/C35H52N4O7/c1-23(2)19-28(31(41)38-30(24(3)4)32(42)45-8)36-33(43)39(21-26-17-13-10-14-18-26)22-29(40)27(20-25-15-11-9-12-16-25)37-34(44)46-35(5,6)7/h9-18,23-24,27-30,40H,19-22H2,1-8H3,(H,36,43)(H,37,44)(H,38,41)/t27-,28+,29+,30+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase isolated from HeLa cells by ELISA


J Med Chem 47: 6485-9 (2004)


Article DOI: 10.1021/jm049566e
BindingDB Entry DOI: 10.7270/Q2MK6DP8
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50157573
PNG
((S)-methyl 2-((R)-2-(3-benzyl-3-((2R,3S)-3-(tert-b...)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(C)C |r|
Show InChI InChI=1S/C35H52N4O7/c1-23(2)19-28(31(41)38-30(24(3)4)32(42)45-8)36-33(43)39(21-26-17-13-10-14-18-26)22-29(40)27(20-25-15-11-9-12-16-25)37-34(44)46-35(5,6)7/h9-18,23-24,27-30,40H,19-22H2,1-8H3,(H,36,43)(H,37,44)(H,38,41)/t27-,28+,29+,30-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase isolated from HeLa cells by ELISA


J Med Chem 47: 6485-9 (2004)


Article DOI: 10.1021/jm049566e
BindingDB Entry DOI: 10.7270/Q2MK6DP8
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50143456
PNG
((S)-2-((S)-2-{3-Benzyl-3-[(2R,3S)-3-((S)-2-tert-bu...)
Show SMILES COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)Cc1ccccc1)C(C)C
Show InChI InChI=1S/C40H61N5O8/c1-25(2)21-31(35(47)43-34(27(5)6)37(49)52-10)42-38(50)45(23-29-19-15-12-16-20-29)24-32(46)30(22-28-17-13-11-14-18-28)41-36(48)33(26(3)4)44-39(51)53-40(7,8)9/h11-20,25-27,30-34,46H,21-24H2,1-10H3,(H,41,48)(H,42,50)(H,43,47)(H,44,51)/t30-,31-,32+,33-,34-/m0/s1
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n/an/a 70n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL




Bioorg Med Chem Lett 14: 1935-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.077
BindingDB Entry DOI: 10.7270/Q2F19080
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50157596
PNG
((R)-methyl 2-((S)-2-(3-benzyl-3-((2R,3R)-3-(tert-b...)
Show SMILES COC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N(C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(C)C |r|
Show InChI InChI=1S/C35H52N4O7/c1-23(2)19-28(31(41)38-30(24(3)4)32(42)45-8)36-33(43)39(21-26-17-13-10-14-18-26)22-29(40)27(20-25-15-11-9-12-16-25)37-34(44)46-35(5,6)7/h9-18,23-24,27-30,40H,19-22H2,1-8H3,(H,36,43)(H,37,44)(H,38,41)/t27-,28+,29-,30-/m1/s1
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n/an/a 80n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase isolated from HeLa cells by ELISA


J Med Chem 47: 6485-9 (2004)


Article DOI: 10.1021/jm049566e
BindingDB Entry DOI: 10.7270/Q2MK6DP8
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50150693
PNG
(CHEMBL415576 | methyl 2-[(2R)-2-[(2R,3S)-3-(benzyl...)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H]([C@H](C)OCc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NC(C)(C)C(=O)OC
Show InChI InChI=1S/C57H96N10O14/c1-22-34(10)42(49(74)66-56(17,18)51(76)63-43(35(11)80-29-36-26-24-23-25-27-36)47(72)60-41(33(8)9)48(73)67-57(19,20)52(77)79-21)61-45(70)39(31(4)5)59-46(71)40(32(6)7)62-50(75)55(15,16)65-37(68)28-58-44(69)38(30(2)3)64-53(78)81-54(12,13)14/h23-27,30-35,38-43H,22,28-29H2,1-21H3,(H,58,69)(H,59,71)(H,60,72)(H,61,70)(H,62,75)(H,63,76)(H,64,78)(H,65,68)(H,66,74)(H,67,73)/t34-,35+,38-,39-,40-,41-,42-,43-/m1/s1
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n/an/a 90n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter


J Med Chem 47: 3931-3 (2004)


Article DOI: 10.1021/jm049788c
BindingDB Entry DOI: 10.7270/Q29Z94C2
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50157572
PNG
((R)-methyl 2-((R)-2-(3-benzyl-3-((2R,3R)-3-(tert-b...)
Show SMILES COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(C)C |r|
Show InChI InChI=1S/C35H52N4O7/c1-23(2)19-28(31(41)38-30(24(3)4)32(42)45-8)36-33(43)39(21-26-17-13-10-14-18-26)22-29(40)27(20-25-15-11-9-12-16-25)37-34(44)46-35(5,6)7/h9-18,23-24,27-30,40H,19-22H2,1-8H3,(H,36,43)(H,37,44)(H,38,41)/t27-,28-,29-,30-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase isolated from HeLa cells by ELISA


J Med Chem 47: 6485-9 (2004)


Article DOI: 10.1021/jm049566e
BindingDB Entry DOI: 10.7270/Q2MK6DP8
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50163314
PNG
(CHEMBL3793083)
Show SMILES CCC(CC)N(Cc1ccc(cc1)C(O)=O)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H22ClNO4S/c1-3-17(4-2)21(13-14-5-7-15(8-6-14)19(22)23)26(24,25)18-11-9-16(20)10-12-18/h5-12,17H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 120n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 40 production by cell-based assay


Bioorg Med Chem Lett 26: 2129-32 (2016)


BindingDB Entry DOI: 10.7270/Q2FQ9ZHM
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50163314
PNG
(CHEMBL3793083)
Show SMILES CCC(CC)N(Cc1ccc(cc1)C(O)=O)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H22ClNO4S/c1-3-17(4-2)21(13-14-5-7-15(8-6-14)19(22)23)26(24,25)18-11-9-16(20)10-12-18/h5-12,17H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 130n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay


Bioorg Med Chem Lett 26: 2129-32 (2016)


BindingDB Entry DOI: 10.7270/Q2FQ9ZHM
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50143445
PNG
((S)-2-{(S)-2-[3-Benzyl-3-((2R,3S)-3-tert-butoxycar...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1
Show InChI InChI=1S/C36H46N4O7/c1-25(32(42)38-30(33(43)46-5)22-27-17-11-7-12-18-27)37-34(44)40(23-28-19-13-8-14-20-28)24-31(41)29(21-26-15-9-6-10-16-26)39-35(45)47-36(2,3)4/h6-20,25,29-31,41H,21-24H2,1-5H3,(H,37,44)(H,38,42)(H,39,45)/t25-,29-,30-,31+/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL




Bioorg Med Chem Lett 14: 1935-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.077
BindingDB Entry DOI: 10.7270/Q2F19080
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50143449
PNG
((S)-2-((S)-2-{3-Benzyl-3-[(2R,3S)-3-(2-tert-butoxy...)
Show SMILES COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)Cc1ccccc1)C(C)C
Show InChI InChI=1S/C38H57N5O8/c1-24(2)20-30(34(46)42-32(25(3)4)35(47)50-9)41-36(48)43(22-28-18-14-11-15-19-28)23-31(44)29(21-27-16-12-10-13-17-27)40-33(45)26(5)39-37(49)51-38(6,7)8/h10-19,24-26,29-32,44H,20-23H2,1-9H3,(H,39,49)(H,40,45)(H,41,48)(H,42,46)/t26-,29-,30-,31+,32-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL




Bioorg Med Chem Lett 14: 1935-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.077
BindingDB Entry DOI: 10.7270/Q2F19080
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50157580
PNG
((R)-methyl 2-((R)-2-(3-benzyl-3-((2R,3R)-3-(tert-b...)
Show SMILES COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)N(C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1 |r|
Show InChI InChI=1S/C36H54N4O7/c1-24(2)19-29(32(42)37-30(20-25(3)4)33(43)46-8)38-34(44)40(22-27-17-13-10-14-18-27)23-31(41)28(21-26-15-11-9-12-16-26)39-35(45)47-36(5,6)7/h9-18,24-25,28-31,41H,19-23H2,1-8H3,(H,37,42)(H,38,44)(H,39,45)/t28-,29-,30-,31-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase isolated from HeLa cells by ELISA


J Med Chem 47: 6485-9 (2004)


Article DOI: 10.1021/jm049566e
BindingDB Entry DOI: 10.7270/Q2MK6DP8
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50143457
PNG
((R)-methyl 2-((R)-2-(3-benzyl-3-((2S,3R)-3-(tert-b...)
Show SMILES COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(C)C
Show InChI InChI=1S/C35H52N4O7/c1-23(2)19-28(31(41)38-30(24(3)4)32(42)45-8)36-33(43)39(21-26-17-13-10-14-18-26)22-29(40)27(20-25-15-11-9-12-16-25)37-34(44)46-35(5,6)7/h9-18,23-24,27-30,40H,19-22H2,1-8H3,(H,36,43)(H,37,44)(H,38,41)/t27-,28-,29+,30-/m0/s1
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n/an/a 220n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL




Bioorg Med Chem Lett 14: 1935-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.077
BindingDB Entry DOI: 10.7270/Q2F19080
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50143442
PNG
((S)-2-((S)-2-{3-Benzyl-3-[(2R,3S)-3-((S)-2-tert-bu...)
Show SMILES COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc1ccccc1)C(C)C
Show InChI InChI=1S/C41H63N5O8/c1-26(2)21-32(37(49)45-35(28(5)6)38(50)53-10)43-39(51)46(24-30-19-15-12-16-20-30)25-34(47)31(23-29-17-13-11-14-18-29)42-36(48)33(22-27(3)4)44-40(52)54-41(7,8)9/h11-20,26-28,31-35,47H,21-25H2,1-10H3,(H,42,48)(H,43,51)(H,44,52)(H,45,49)/t31-,32-,33-,34+,35-/m0/s1
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n/an/a 230n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL




Bioorg Med Chem Lett 14: 1935-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.077
BindingDB Entry DOI: 10.7270/Q2F19080
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50143450
PNG
(2-((S)-2-{(S)-2-[3-Benzyl-3-((2R,3S)-3-tert-butoxy...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(C)C
Show InChI InChI=1S/C44H61N5O8/c1-29(2)24-35(39(51)48-38(30(3)4)40(52)45-36(41(53)56-8)26-32-20-14-10-15-21-32)46-42(54)49(27-33-22-16-11-17-23-33)28-37(50)34(25-31-18-12-9-13-19-31)47-43(55)57-44(5,6)7/h9-23,29-30,34-38,50H,24-28H2,1-8H3,(H,45,52)(H,46,54)(H,47,55)(H,48,51)/t34-,35-,36-,37+,38-/m0/s1
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n/an/a 250n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL




Bioorg Med Chem Lett 14: 1935-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.077
BindingDB Entry DOI: 10.7270/Q2F19080
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50366945
PNG
(CHEMBL1791282)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(C)C)C(=O)OC
Show InChI InChI=1S/C41H63N5O8/c1-11-28(6)35(38(50)53-10)45-37(49)34(27(4)5)44-36(48)32(22-26(2)3)42-39(51)46(24-30-20-16-13-17-21-30)25-33(47)31(23-29-18-14-12-15-19-29)43-40(52)54-41(7,8)9/h12-21,26-28,31-35,47H,11,22-25H2,1-10H3,(H,42,51)(H,43,52)(H,44,48)(H,45,49)/t28-,31+,32+,33-,34+,35+/m1/s1
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n/an/a 270n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL




Bioorg Med Chem Lett 14: 1935-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.077
BindingDB Entry DOI: 10.7270/Q2F19080
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50157590
PNG
((S)-tert-butyl 2-((S)-2-(3-benzyl-3-((2R,3S)-3-(te...)
Show SMILES CC(C)C[C@H](NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C38H58N4O7/c1-25(2)21-30(33(44)41-32(26(3)4)34(45)48-37(5,6)7)39-35(46)42(23-28-19-15-12-16-20-28)24-31(43)29(22-27-17-13-11-14-18-27)40-36(47)49-38(8,9)10/h11-20,25-26,29-32,43H,21-24H2,1-10H3,(H,39,46)(H,40,47)(H,41,44)/t29-,30-,31+,32-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase in CHO cells expressing human APP after 4 hrs by ELISA


J Med Chem 47: 6485-9 (2004)


Article DOI: 10.1021/jm049566e
BindingDB Entry DOI: 10.7270/Q2MK6DP8
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50100434
PNG
(CHEMBL302004 | L-68458 | L-685458 | tert-butyl (2S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C39H52N4O6/c1-26(2)21-33(37(47)41-32(35(40)45)24-29-19-13-8-14-20-29)42-36(46)30(22-27-15-9-6-10-16-27)25-34(44)31(23-28-17-11-7-12-18-28)43-38(48)49-39(3,4)5/h6-20,26,30-34,44H,21-25H2,1-5H3,(H2,40,45)(H,41,47)(H,42,46)(H,43,48)/t30-,31+,32+,33+,34-/m1/s1
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n/an/a 300n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of beta-secretase activity


J Med Chem 44: 2039-60 (2001)


BindingDB Entry DOI: 10.7270/Q27S7PGX
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50150690
PNG
(CHEMBL409305 | methyl 2-[(2S,3S)-2-[(2S)-2-{2-[(2S...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC(C)(C)C(=O)OC
Show InChI InChI=1S/C67H114N12O16/c1-26-39(11)48(71-51(81)44(35(3)4)69-52(82)45(36(5)6)73-58(88)64(17,18)76-43(80)33-68-62(92)95-63(14,15)16)56(86)78-66(21,22)60(90)75-50(41(13)94-34-42-31-29-28-30-32-42)54(84)70-47(38(9)10)55(85)77-65(19,20)59(89)74-46(37(7)8)53(83)72-49(40(12)27-2)57(87)79-67(23,24)61(91)93-25/h28-32,35-41,44-50H,26-27,33-34H2,1-25H3,(H,68,92)(H,69,82)(H,70,84)(H,71,81)(H,72,83)(H,73,88)(H,74,89)(H,75,90)(H,76,80)(H,77,85)(H,78,86)(H,79,87)/t39-,40-,41+,44-,45-,46-,47-,48-,49-,50-/m0/s1
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n/an/a 360n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter


J Med Chem 47: 3931-3 (2004)


Article DOI: 10.1021/jm049788c
BindingDB Entry DOI: 10.7270/Q29Z94C2
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50163313
PNG
(CHEMBL3794179)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1OC1CCOCC1)c1cc(F)ccc1F
Show InChI InChI=1S/C24H22F3NO4S/c25-18-5-8-21(9-6-18)33(29,30)28(23-15-19(26)7-10-22(23)27)16-17-3-1-2-4-24(17)32-20-11-13-31-14-12-20/h1-10,15,20H,11-14,16H2
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n/an/a 360n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of human gamma-secretase expressed in CHO cells assessed as suppression of amyloid beta 40 production using C100-Flag as substrate incubat...


Bioorg Med Chem Lett 26: 2129-32 (2016)


BindingDB Entry DOI: 10.7270/Q2FQ9ZHM
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50143446
PNG
((S)-2-{(S)-2-[3-Benzyl-3-((2R,3S)-3-tert-butoxycar...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1
Show InChI InChI=1S/C39H52N4O7/c1-27(2)22-32(35(45)40-33(36(46)49-6)24-29-18-12-8-13-19-29)41-37(47)43(25-30-20-14-9-15-21-30)26-34(44)31(23-28-16-10-7-11-17-28)42-38(48)50-39(3,4)5/h7-21,27,31-34,44H,22-26H2,1-6H3,(H,40,45)(H,41,47)(H,42,48)/t31-,32-,33-,34+/m0/s1
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n/an/a 390n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL




Bioorg Med Chem Lett 14: 1935-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.077
BindingDB Entry DOI: 10.7270/Q2F19080
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50157581
PNG
((S)-methyl 2-((S)-2-(3-benzyl-3-((2R,3R)-3-(tert-b...)
Show SMILES COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N(C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(C)C |r|
Show InChI InChI=1S/C35H52N4O7/c1-23(2)19-28(31(41)38-30(24(3)4)32(42)45-8)36-33(43)39(21-26-17-13-10-14-18-26)22-29(40)27(20-25-15-11-9-12-16-25)37-34(44)46-35(5,6)7/h9-18,23-24,27-30,40H,19-22H2,1-8H3,(H,36,43)(H,37,44)(H,38,41)/t27-,28+,29-,30+/m1/s1
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n/an/a 400n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase in CHO cells expressing human APP by ELISA


J Med Chem 47: 6485-9 (2004)


Article DOI: 10.1021/jm049566e
BindingDB Entry DOI: 10.7270/Q2MK6DP8
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50143457
PNG
((R)-methyl 2-((R)-2-(3-benzyl-3-((2S,3R)-3-(tert-b...)
Show SMILES COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(C)C
Show InChI InChI=1S/C35H52N4O7/c1-23(2)19-28(31(41)38-30(24(3)4)32(42)45-8)36-33(43)39(21-26-17-13-10-14-18-26)22-29(40)27(20-25-15-11-9-12-16-25)37-34(44)46-35(5,6)7/h9-18,23-24,27-30,40H,19-22H2,1-8H3,(H,36,43)(H,37,44)(H,38,41)/t27-,28-,29+,30-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase in CHO cells expressing human APP after 4 hrs by ELISA


J Med Chem 47: 6485-9 (2004)


Article DOI: 10.1021/jm049566e
BindingDB Entry DOI: 10.7270/Q2MK6DP8
More data for this
Ligand-Target Pair
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