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Compile Data Set for Download or QSAR

Found 256 hits of ec50 for UniProtKB: A0A024R6A3   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Presenilin-1


(Homo sapiens (Human))		BDBM50521243
PNG
(CHEMBL4532868)
Show SMILES Fc1ccc(cc1F)N1CCCn2nc(N[C@H]3[C@H]4CC[C@@H]3CN(C4)c3ccnc(Cl)c3)nc12
Show InChI InChI=1S/C23H24ClF2N7/c24-20-11-16(6-7-27-20)31-12-14-2-3-15(13-31)21(14)28-22-29-23-32(8-1-9-33(23)30-22)17-4-5-18(25)19(26)10-17/h4-7,10-11,14-15,21H,1-3,8-9,12-13H2,(H,28,30)/t14-,15+,21-
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n/an/an/an/a 0.00590n/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase (unknown origin) assessed as decrease in amyloid beta-42 secretion by cell based AlphaLisa assay

ACS Med Chem Lett 10: 6-7 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00544
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50521238
PNG
(CHEMBL4589937)
Show SMILES CCN(c1nc(N[C@H]2[C@H]3CC[C@@H]2CN(C3)c2ccnc(OC)c2)nn1C)c1cc(F)cc(F)c1
Show InChI InChI=1S/C24H29F2N7O/c1-4-33(20-10-17(25)9-18(26)11-20)24-29-23(30-31(24)2)28-22-15-5-6-16(22)14-32(13-15)19-7-8-27-21(12-19)34-3/h7-12,15-16,22H,4-6,13-14H2,1-3H3,(H,28,30)/t15-,16+,22-
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n/an/an/an/a 0.00640n/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase (unknown origin) assessed as decrease in amyloid beta-42 secretion by cell based AlphaLisa assay

ACS Med Chem Lett 10: 6-7 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00544
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50521241
PNG
(CHEMBL4456936)
Show SMILES Cc1cc(F)cc(c1)N1CCCn2nc(N[C@H]3[C@H]4CC[C@@H]3CN(C4)c3cc(C)ncn3)nc12
Show InChI InChI=1S/C24H29FN8/c1-15-8-19(25)11-20(9-15)32-6-3-7-33-24(32)29-23(30-33)28-22-17-4-5-18(22)13-31(12-17)21-10-16(2)26-14-27-21/h8-11,14,17-18,22H,3-7,12-13H2,1-2H3,(H,28,30)/t17-,18+,22-
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n/an/an/an/a 0.00920n/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase (unknown origin) assessed as decrease in amyloid beta-42 secretion by cell based AlphaLisa assay

ACS Med Chem Lett 10: 6-7 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00544
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50521242
PNG
(CHEMBL4456488)
Show SMILES COc1cc(ccn1)N1C[C@@H]2CC[C@H](C1)[C@H]2Nc1nc2N(CCCn2n1)c1cccc(F)c1
Show InChI InChI=1S/C24H28FN7O/c1-33-21-13-19(8-9-26-21)30-14-16-6-7-17(15-30)22(16)27-23-28-24-31(10-3-11-32(24)29-23)20-5-2-4-18(25)12-20/h2,4-5,8-9,12-13,16-17,22H,3,6-7,10-11,14-15H2,1H3,(H,27,29)/t16-,17+,22-
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n/an/an/an/a 0.0103n/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase (unknown origin) assessed as decrease in amyloid beta-42 secretion by cell based AlphaLisa assay

ACS Med Chem Lett 10: 6-7 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00544
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50521239
PNG
(CHEMBL4443026)
Show SMILES Cc1ccc(cc1F)N1CCCn2nc(N[C@H]3[C@H]4CC[C@@H]3CN(C4)c3cc(Cl)ncn3)nc12
Show InChI InChI=1S/C23H26ClFN8/c1-14-3-6-17(9-18(14)25)32-7-2-8-33-23(32)29-22(30-33)28-21-15-4-5-16(21)12-31(11-15)20-10-19(24)26-13-27-20/h3,6,9-10,13,15-16,21H,2,4-5,7-8,11-12H2,1H3,(H,28,30)/t15-,16+,21-
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n/an/an/an/a 0.0114n/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase (unknown origin) assessed as decrease in amyloid beta-42 secretion by cell based AlphaLisa assay

ACS Med Chem Lett 10: 6-7 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00544
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50521244
PNG
(CHEMBL4525398)
Show SMILES Cc1cc(ncn1)N1C[C@@H]2CC[C@H](C1)[C@H]2Nc1nc2N(CCCn2n1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C24H27F3N8/c1-15-11-20(29-14-28-15)33-12-16-3-4-17(13-33)21(16)30-22-31-23-34(9-2-10-35(23)32-22)19-7-5-18(6-8-19)24(25,26)27/h5-8,11,14,16-17,21H,2-4,9-10,12-13H2,1H3,(H,30,32)/t16-,17+,21-
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n/an/an/an/a 0.0117n/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase (unknown origin) assessed as decrease in amyloid beta-42 secretion by cell based AlphaLisa assay

ACS Med Chem Lett 10: 6-7 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00544
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50521245
PNG
(CHEMBL4547187)
Show SMILES Cc1ncnc(N2C[C@@H]3CC[C@H](C2)[C@H]3Nc2nc3N(CCCn3n2)c2cccc(F)c2)c1F
Show InChI InChI=1S/C23H26F2N8/c1-14-19(25)21(27-13-26-14)31-11-15-6-7-16(12-31)20(15)28-22-29-23-32(8-3-9-33(23)30-22)18-5-2-4-17(24)10-18/h2,4-5,10,13,15-16,20H,3,6-9,11-12H2,1H3,(H,28,30)/t15-,16+,20-
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n/an/an/an/a 0.0130n/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase (unknown origin) assessed as decrease in amyloid beta-42 secretion by cell based AlphaLisa assay

ACS Med Chem Lett 10: 6-7 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00544
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50521240
PNG
(CHEMBL4535601)
Show SMILES CCN(c1nc(N[C@H]2[C@H]3CC[C@@H]2CN(C3)c2ncnc(C)c2F)nn1C)c1ccc(F)c(F)c1
Show InChI InChI=1S/C23H27F3N8/c1-4-34(16-7-8-17(24)18(25)9-16)23-30-22(31-32(23)3)29-20-14-5-6-15(20)11-33(10-14)21-19(26)13(2)27-12-28-21/h7-9,12,14-15,20H,4-6,10-11H2,1-3H3,(H,29,31)/t14-,15+,20-
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n/an/an/an/a 0.0139n/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase (unknown origin) assessed as decrease in amyloid beta-42 secretion by cell based AlphaLisa assay

ACS Med Chem Lett 10: 6-7 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00544
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM29005
PNG
((2R)-2-{[5-chloro-2-(hydroxymethyl)phenyl](4-chlor...)
Show SMILES C[C@H](COC(=O)N(CCCn1ccnc1)CC1CC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C27H32Cl2N4O5S/c1-20(18-38-27(35)32(16-21-3-4-21)13-2-12-31-14-11-30-19-31)33(26-15-24(29)6-5-22(26)17-34)39(36,37)25-9-7-23(28)8-10-25/h5-11,14-15,19-21,34H,2-4,12-13,16-18H2,1H3/t20-/m1/s1
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n/an/an/an/a 0.0600n/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
H4 human neuroglioma cells expressing beta-APP were aliquoted into a 96-well plate, and after attachment the medium was replaced with the conditioned...

Bioorg Med Chem Lett 18: 464-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.102
BindingDB Entry DOI: 10.7270/Q2Z60MD6
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM29004
PNG
((2R)-2-{[5-chloro-2-(hydroxymethyl)phenyl](4-chlor...)
Show SMILES CCN(CCCn1ccnc1)C(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H30Cl2N4O5S/c1-3-30(13-4-12-29-14-11-28-18-29)25(33)36-17-19(2)31(24-15-22(27)6-5-20(24)16-32)37(34,35)23-9-7-21(26)8-10-23/h5-11,14-15,18-19,32H,3-4,12-13,16-17H2,1-2H3/t19-/m1/s1
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n/an/an/an/a 0.0600n/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
H4 human neuroglioma cells expressing beta-APP were aliquoted into a 96-well plate, and after attachment the medium was replaced with the conditioned...

Bioorg Med Chem Lett 18: 464-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.102
BindingDB Entry DOI: 10.7270/Q2Z60MD6
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50241259
PNG
((2S)-2-((S)-2-(3,5-difluorophenyl)-2-hydroxyacetam...)
Show SMILES C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O
Show InChI InChI=1S/C26H23F2N3O4/c1-14(29-25(34)23(32)15-11-16(27)13-17(28)12-15)24(33)30-22-20-9-4-3-7-18(20)19-8-5-6-10-21(19)31(2)26(22)35/h3-14,22-23,32H,1-2H3,(H,29,34)(H,30,33)/t14-,22-,23-/m0/s1
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n/an/an/an/a 0.114n/an/an/an/a



Emmy Noether Research Group

Curated by ChEMBL


Assay Description
Reduction of human wild type PS1-induced amyloid beta40 level in CHO cells overexpressing human APP751 after 24 hrs by liquid phase electrochemilumin...

J Biol Chem 282: 24504-13 (2007)


Article DOI: 10.1074/jbc.M700618200
BindingDB Entry DOI: 10.7270/Q2M0456G
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50241259
PNG
((2S)-2-((S)-2-(3,5-difluorophenyl)-2-hydroxyacetam...)
Show SMILES C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O
Show InChI InChI=1S/C26H23F2N3O4/c1-14(29-25(34)23(32)15-11-16(27)13-17(28)12-15)24(33)30-22-20-9-4-3-7-18(20)19-8-5-6-10-21(19)31(2)26(22)35/h3-14,22-23,32H,1-2H3,(H,29,34)(H,30,33)/t14-,22-,23-/m0/s1
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n/an/an/an/a 0.135n/an/an/an/a



Emmy Noether Research Group

Curated by ChEMBL


Assay Description
Reduction of human wild type PS1-induced amyloid beta42 level in CHO cells overexpressing human APP751 after 24 hrs by liquid phase electrochemilumin...

J Biol Chem 282: 24504-13 (2007)


Article DOI: 10.1074/jbc.M700618200
BindingDB Entry DOI: 10.7270/Q2M0456G
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM28989
PNG
(N-{4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoroph...)
Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@@H](CC1)NS(=O)(=O)N1CCC1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClF2N2O4S2/c22-15-2-5-18(6-3-15)31(27,28)21(19-14-16(23)4-7-20(19)24)10-8-17(9-11-21)25-32(29,30)26-12-1-13-26/h2-7,14,17,25H,1,8-13H2/t17-,21+
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n/an/an/an/a 0.150n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...

Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM28987
PNG
(N-{4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoroph...)
Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@@H](CC1)NS(=O)(=O)c1cccs1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H20ClF2NO4S3/c23-15-3-6-18(7-4-15)32(27,28)22(19-14-16(24)5-8-20(19)25)11-9-17(10-12-22)26-33(29,30)21-2-1-13-31-21/h1-8,13-14,17,26H,9-12H2/t17-,22+
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n/an/an/an/a 0.25n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...

Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM29011
PNG
((2R)-2-[(4-chlorobenzene)(2,5-dichlorophenyl)sulfo...)
Show SMILES CCN(CCCn1ccnc1)C(=O)OC[C@@H](C)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H27Cl3N4O4S/c1-3-30(13-4-12-29-14-11-28-17-29)24(32)35-16-18(2)31(23-15-20(26)7-10-22(23)27)36(33,34)21-8-5-19(25)6-9-21/h5-11,14-15,17-18H,3-4,12-13,16H2,1-2H3/t18-/m1/s1
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n/an/an/an/a 0.270n/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
H4 human neuroglioma cells expressing beta-APP were aliquoted into a 96-well plate, and after attachment the medium was replaced with the conditioned...

Bioorg Med Chem Lett 18: 464-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.102
BindingDB Entry DOI: 10.7270/Q2Z60MD6
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM29012
PNG
(N-[(4R)-4-{[5-chloro-2-(hydroxymethyl)phenyl](4-ch...)
Show SMILES C[C@H](CCCN(C)S(C)(=O)=O)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H26Cl2N2O5S2/c1-15(5-4-12-23(2)30(3,26)27)24(20-13-18(22)7-6-16(20)14-25)31(28,29)19-10-8-17(21)9-11-19/h6-11,13,15,25H,4-5,12,14H2,1-3H3/t15-/m1/s1
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n/an/an/an/a 0.320n/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
H4 human neuroglioma cells expressing beta-APP were aliquoted into a 96-well plate, and after attachment the medium was replaced with the conditioned...

Bioorg Med Chem Lett 18: 464-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.102
BindingDB Entry DOI: 10.7270/Q2Z60MD6
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM28980
PNG
(1-[({4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoro...)
Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@H](CS(=O)(=O)N2CCC2)CC1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H24ClF2NO4S2/c23-17-2-5-19(6-3-17)32(29,30)22(20-14-18(24)4-7-21(20)25)10-8-16(9-11-22)15-31(27,28)26-12-1-13-26/h2-7,14,16H,1,8-13,15H2/t16-,22+
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n/an/an/an/a 0.360n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...

Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM29009
PNG
((2R)-2-[(4-chlorobenzene)(2,5-dichlorophenyl)sulfo...)
Show SMILES C[C@H](COC(=O)NCCCn1ccnc1)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H23Cl3N4O4S/c1-16(14-33-22(30)27-9-2-11-28-12-10-26-15-28)29(21-13-18(24)5-8-20(21)25)34(31,32)19-6-3-17(23)4-7-19/h3-8,10,12-13,15-16H,2,9,11,14H2,1H3,(H,27,30)/t16-/m1/s1
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n/an/an/an/a 0.410n/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
H4 human neuroglioma cells expressing beta-APP were aliquoted into a 96-well plate, and after attachment the medium was replaced with the conditioned...

Bioorg Med Chem Lett 18: 464-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.102
BindingDB Entry DOI: 10.7270/Q2Z60MD6
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM29010
PNG
((2R)-2-[(4-chlorobenzene)(2,5-dichlorophenyl)sulfo...)
Show SMILES C[C@H](COC(=O)N(C)CCCn1ccnc1)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H25Cl3N4O4S/c1-17(15-34-23(31)28(2)11-3-12-29-13-10-27-16-29)30(22-14-19(25)6-9-21(22)26)35(32,33)20-7-4-18(24)5-8-20/h4-10,13-14,16-17H,3,11-12,15H2,1-2H3/t17-/m1/s1
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n/an/an/an/a 0.480n/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
H4 human neuroglioma cells expressing beta-APP were aliquoted into a 96-well plate, and after attachment the medium was replaced with the conditioned...

Bioorg Med Chem Lett 18: 464-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.102
BindingDB Entry DOI: 10.7270/Q2Z60MD6
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM28966
PNG
(cyclohexyl sulfone-based compound, 9 | {4-[(4-chlo...)
Show SMILES CNC(=O)OC[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H22ClF2NO4S/c1-25-20(26)29-13-14-8-10-21(11-9-14,18-12-16(23)4-7-19(18)24)30(27,28)17-5-2-15(22)3-6-17/h2-7,12,14H,8-11,13H2,1H3,(H,25,26)/t14-,21+
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n/an/an/an/a 0.510n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...

Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM29013
PNG
(4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(...)
Show SMILES C[C@H](CCCn1cnnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H21Cl2N5O3S/c1-14(3-2-10-25-13-22-23-24-25)26(19-11-17(21)5-4-15(19)12-27)30(28,29)18-8-6-16(20)7-9-18/h4-9,11,13-14,27H,2-3,10,12H2,1H3/t14-/m1/s1
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n/an/an/an/a 0.510n/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
H4 human neuroglioma cells expressing beta-APP were aliquoted into a 96-well plate, and after attachment the medium was replaced with the conditioned...

Bioorg Med Chem Lett 18: 464-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.102
BindingDB Entry DOI: 10.7270/Q2Z60MD6
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM28976
PNG
(2-{1-[(4-chlorobenzene)sulfonyl]-4-{[(2-methoxyben...)
Show SMILES COc1ccccc1S(=O)(=O)C[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H25ClF2O5S2/c1-34-24-4-2-3-5-25(24)35(30,31)17-18-12-14-26(15-13-18,22-16-20(28)8-11-23(22)29)36(32,33)21-9-6-19(27)7-10-21/h2-11,16,18H,12-15,17H2,1H3/t18-,26+
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n/an/an/an/a 0.510n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...

Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM28986
PNG
(N-{4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoroph...)
Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@@H](CC1)NS(=O)(=O)C(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H17ClF5NO4S2/c20-12-1-4-15(5-2-12)31(27,28)18(16-11-13(21)3-6-17(16)22)9-7-14(8-10-18)26-32(29,30)19(23,24)25/h1-6,11,14,26H,7-10H2/t14-,18+
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n/an/an/an/a 0.650n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...

Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM28975
PNG
(2-[({4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoro...)
Show SMILES Oc1ccccc1S(=O)(=O)C[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H23ClF2O5S2/c26-18-5-8-20(9-6-18)35(32,33)25(21-15-19(27)7-10-22(21)28)13-11-17(12-14-25)16-34(30,31)24-4-2-1-3-23(24)29/h1-10,15,17,29H,11-14,16H2/t17-,25+
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n/an/an/an/a 0.650n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...

Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM28988
PNG
(N-{4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoroph...)
Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccccn1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClF2N2O4S2/c24-16-4-7-19(8-5-16)33(29,30)23(20-15-17(25)6-9-21(20)26)12-10-18(11-13-23)28-34(31,32)22-3-1-2-14-27-22/h1-9,14-15,18,28H,10-13H2/t18-,23+
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n/an/an/an/a 0.660n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...

Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM29008
PNG
((2R)-2-[(5-chloro-2-fluorophenyl)(4-chlorobenzene)...)
Show SMILES C[C@H](COC(=O)NCCCn1ccnc1)N(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H23Cl2FN4O4S/c1-16(14-33-22(30)27-9-2-11-28-12-10-26-15-28)29(21-13-18(24)5-8-20(21)25)34(31,32)19-6-3-17(23)4-7-19/h3-8,10,12-13,15-16H,2,9,11,14H2,1H3,(H,27,30)/t16-/m1/s1
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n/an/an/an/a 0.660n/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
H4 human neuroglioma cells expressing beta-APP were aliquoted into a 96-well plate, and after attachment the medium was replaced with the conditioned...

Bioorg Med Chem Lett 18: 464-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.102
BindingDB Entry DOI: 10.7270/Q2Z60MD6
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM28985
PNG
(N-{4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoroph...)
Show SMILES CCCS(=O)(=O)N[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H24ClF2NO4S2/c1-2-13-30(26,27)25-17-9-11-21(12-10-17,19-14-16(23)5-8-20(19)24)31(28,29)18-6-3-15(22)4-7-18/h3-8,14,17,25H,2,9-13H2,1H3/t17-,21+
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n/an/an/an/a 0.820n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...

Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM29001
PNG
((2R)-2-{[5-chloro-2-(hydroxymethyl)phenyl](4-chlor...)
Show SMILES C[C@H](COC(=O)NCCn1ccnc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H24Cl2N4O5S/c1-16(14-33-22(30)26-9-11-27-10-8-25-15-27)28(21-12-19(24)3-2-17(21)13-29)34(31,32)20-6-4-18(23)5-7-20/h2-8,10,12,15-16,29H,9,11,13-14H2,1H3,(H,26,30)/t16-/m1/s1
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n/an/an/an/a 0.930n/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
H4 human neuroglioma cells expressing beta-APP were aliquoted into a 96-well plate, and after attachment the medium was replaced with the conditioned...

Bioorg Med Chem Lett 18: 464-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.102
BindingDB Entry DOI: 10.7270/Q2Z60MD6
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM28971
PNG
(1-({4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluorop...)
Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@H](CN2C(=O)CCC2=O)CC1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H22ClF2NO4S/c24-16-1-4-18(5-2-16)32(30,31)23(19-13-17(25)3-6-20(19)26)11-9-15(10-12-23)14-27-21(28)7-8-22(27)29/h1-6,13,15H,7-12,14H2/t15-,23+
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n/an/an/an/a 1n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...

Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM28968
PNG
(({4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluorophe...)
Show SMILES NC(=O)NC[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H21ClF2N2O3S/c21-14-1-4-16(5-2-14)29(27,28)20(17-11-15(22)3-6-18(17)23)9-7-13(8-10-20)12-25-19(24)26/h1-6,11,13H,7-10,12H2,(H3,24,25,26)/t13-,20+
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n/an/an/an/a 1n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...

Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM28979
PNG
(cyclohexyl sulfone-based compound, 23 | {4-[(4-chl...)
Show SMILES CN(C)S(=O)(=O)C[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H24ClF2NO4S2/c1-25(2)30(26,27)14-15-9-11-21(12-10-15,19-13-17(23)5-8-20(19)24)31(28,29)18-6-3-16(22)4-7-18/h3-8,13,15H,9-12,14H2,1-2H3/t15-,21+
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n/an/an/an/a 1.10n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...

Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM29007
PNG
((2R)-2-[(4-chlorobenzene)(2,5-difluorophenyl)sulfo...)
Show SMILES C[C@H](COC(=O)NCCCn1ccnc1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H23ClF2N4O4S/c1-16(14-33-22(30)27-9-2-11-28-12-10-26-15-28)29(21-13-18(24)5-8-20(21)25)34(31,32)19-6-3-17(23)4-7-19/h3-8,10,12-13,15-16H,2,9,11,14H2,1H3,(H,27,30)/t16-/m1/s1
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n/an/an/an/a 1.20n/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
H4 human neuroglioma cells expressing beta-APP were aliquoted into a 96-well plate, and after attachment the medium was replaced with the conditioned...

Bioorg Med Chem Lett 18: 464-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.102
BindingDB Entry DOI: 10.7270/Q2Z60MD6
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM28967
PNG
(N-({4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluorop...)
Show SMILES CC(=O)NC[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H22ClF2NO3S/c1-14(26)25-13-15-8-10-21(11-9-15,19-12-17(23)4-7-20(19)24)29(27,28)18-5-2-16(22)3-6-18/h2-7,12,15H,8-11,13H2,1H3,(H,25,26)/t15-,21+
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n/an/an/an/a 1.30n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...

Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM28972
PNG
(2-{1-[(4-chlorobenzene)sulfonyl]-4-[(cyclopropanes...)
Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@H](CS(=O)(=O)C2CC2)CC1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H23ClF2O4S2/c23-16-1-4-19(5-2-16)31(28,29)22(20-13-17(24)3-8-21(20)25)11-9-15(10-12-22)14-30(26,27)18-6-7-18/h1-5,8,13,15,18H,6-7,9-12,14H2/t15-,22+
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n/an/an/an/a 1.40n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...

Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM28970
PNG
([({4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoroph...)
Show SMILES CCNS(=O)(=O)NC[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H25ClF2N2O4S2/c1-2-25-32(29,30)26-14-15-9-11-21(12-10-15,19-13-17(23)5-8-20(19)24)31(27,28)18-6-3-16(22)4-7-18/h3-8,13,15,25-26H,2,9-12,14H2,1H3/t15-,21+
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n/an/an/an/a 1.70n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...

Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM29000
PNG
((2R)-2-{[5-chloro-2-(hydroxymethyl)phenyl](4-chlor...)
Show SMILES C[C@H](COC(=O)N1CCCC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H24Cl2N2O5S/c1-15(14-30-21(27)24-10-2-3-11-24)25(20-12-18(23)5-4-16(20)13-26)31(28,29)19-8-6-17(22)7-9-19/h4-9,12,15,26H,2-3,10-11,13-14H2,1H3/t15-/m1/s1
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n/an/an/an/a 1.80n/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
H4 human neuroglioma cells expressing beta-APP were aliquoted into a 96-well plate, and after attachment the medium was replaced with the conditioned...

Bioorg Med Chem Lett 18: 464-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.102
BindingDB Entry DOI: 10.7270/Q2Z60MD6
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM28982
PNG
(cyclohexyl sulfone-based compound, 28 | {4-[(4-chl...)
Show SMILES NC(=O)O[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H18ClF2NO4S/c20-12-1-4-15(5-2-12)28(25,26)19(16-11-13(21)3-6-17(16)22)9-7-14(8-10-19)27-18(23)24/h1-6,11,14H,7-10H2,(H2,23,24)/t14-,19+
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n/an/an/an/a 1.90n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...

Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM28977
PNG
(2-[({4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoro...)
Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@H](CS(=O)(=O)c2ccccn2)CC1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H22ClF2NO4S2/c25-18-4-7-20(8-5-18)34(31,32)24(21-15-19(26)6-9-22(21)27)12-10-17(11-13-24)16-33(29,30)23-3-1-2-14-28-23/h1-9,14-15,17H,10-13,16H2/t17-,24+
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n/an/an/an/a 2.10n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...

Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM28994
PNG
((2R)-2-{[5-chloro-2-(hydroxymethyl)phenyl](4-chlor...)
Show SMILES C[C@H](COC(=O)NCCCn1ncnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H24Cl2N6O5S/c1-15(13-34-21(31)24-9-2-10-28-26-14-25-27-28)29(20-11-18(23)4-3-16(20)12-30)35(32,33)19-7-5-17(22)6-8-19/h3-8,11,14-15,30H,2,9-10,12-13H2,1H3,(H,24,31)/t15-/m1/s1
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n/an/an/an/a 2.10n/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
H4 human neuroglioma cells expressing beta-APP were aliquoted into a 96-well plate, and after attachment the medium was replaced with the conditioned...

Bioorg Med Chem Lett 18: 464-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.102
BindingDB Entry DOI: 10.7270/Q2Z60MD6
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM28969
PNG
(cyclohexyl sulfone-based compound, 12 | methyl N-(...)
Show SMILES COC(=O)NC[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H22ClF2NO4S/c1-29-20(26)25-13-14-8-10-21(11-9-14,18-12-16(23)4-7-19(18)24)30(27,28)17-5-2-15(22)3-6-17/h2-7,12,14H,8-11,13H2,1H3,(H,25,26)/t14-,21+
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n/an/an/an/a 2.20n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...

Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM28993
PNG
((2R)-2-{[5-chloro-2-(hydroxymethyl)phenyl](4-chlor...)
Show SMILES C[C@H](COC(=O)NCCCn1ccnc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H26Cl2N4O5S/c1-17(15-34-23(31)27-9-2-11-28-12-10-26-16-28)29(22-13-20(25)4-3-18(22)14-30)35(32,33)21-7-5-19(24)6-8-21/h3-8,10,12-13,16-17,30H,2,9,11,14-15H2,1H3,(H,27,31)/t17-/m1/s1
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n/an/an/an/a 2.30n/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
H4 human neuroglioma cells expressing beta-APP were aliquoted into a 96-well plate, and after attachment the medium was replaced with the conditioned...

Bioorg Med Chem Lett 18: 464-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.102
BindingDB Entry DOI: 10.7270/Q2Z60MD6
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM29002
PNG
((3R)-3-{[5-chloro-2-(hydroxymethyl)phenyl](4-chlor...)
Show SMILES C[C@H](CCOC(=O)NCCn1ccnc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H26Cl2N4O5S/c1-17(8-13-34-23(31)27-10-12-28-11-9-26-16-28)29(22-14-20(25)3-2-18(22)15-30)35(32,33)21-6-4-19(24)5-7-21/h2-7,9,11,14,16-17,30H,8,10,12-13,15H2,1H3,(H,27,31)/t17-/m1/s1
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n/an/an/an/a 4n/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
H4 human neuroglioma cells expressing beta-APP were aliquoted into a 96-well plate, and after attachment the medium was replaced with the conditioned...

Bioorg Med Chem Lett 18: 464-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.102
BindingDB Entry DOI: 10.7270/Q2Z60MD6
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM28984
PNG
(N-{4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoroph...)
Show SMILES CS(=O)(=O)N[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H20ClF2NO4S2/c1-28(24,25)23-15-8-10-19(11-9-15,17-12-14(21)4-7-18(17)22)29(26,27)16-5-2-13(20)3-6-16/h2-7,12,15,23H,8-11H2,1H3/t15-,19+
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n/an/an/an/a 4.20n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...

Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM28978
PNG
(cyclohexyl sulfone-based compound, 22 | {4-[(4-chl...)
Show SMILES NS(=O)(=O)C[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H20ClF2NO4S2/c20-14-1-4-16(5-2-14)29(26,27)19(17-11-15(21)3-6-18(17)22)9-7-13(8-10-19)12-28(23,24)25/h1-6,11,13H,7-10,12H2,(H2,23,24,25)/t13-,19+
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n/an/an/an/a 4.20n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...

Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM28962
PNG
(cyclohexyl sulfone-based compound, 5 | {4-[(4-chlo...)
Show SMILES OC[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H19ClF2O3S/c20-14-1-4-16(5-2-14)26(24,25)19(9-7-13(12-23)8-10-19)17-11-15(21)3-6-18(17)22/h1-6,11,13,23H,7-10,12H2/t13-,19+
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n/an/an/an/a 4.70n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...

Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50533417
PNG
(RG-4733 | RO 4929097 | RO-4929097 | Rg 4733 | Rg-4...)
Show SMILES CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1c2ccccc2-c2ccccc2NC1=O
Show InChI InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1
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n/an/an/an/a 5n/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV)

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase mediated Notch1 signaling in HEK293 cells expressing truncated human Notch1 by luciferase reporter gene assay

J Med Chem 59: 7719-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01516
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50465355
PNG
(CHEMBL4285214 | US10669276, Example 1)
Show SMILES CNc1nc(Nc2ccc(c(OC)c2)-n2cnc(C)n2)nc2N(CC(C)(C)c12)c1ccc(F)cc1
Show InChI InChI=1S/C25H27FN8O/c1-15-28-14-34(32-15)19-11-8-17(12-20(19)35-5)29-24-30-22(27-4)21-23(31-24)33(13-25(21,2)3)18-9-6-16(26)7-10-18/h6-12,14H,13H2,1-5H3,(H2,27,29,30,31)
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n/an/an/an/a 5n/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human H4 cells harboring APP695 K595N/M596L swedish mutant after 24 hrs by AlphaLisa assay

ACS Med Chem Lett 9: 290-291 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00086
BindingDB Entry DOI: 10.7270/Q25B055X
More data for this
Ligand-Target Pair
Gamma-Secretase


(Homo sapiens (Human))		BDBM28997
PNG
((2R)-2-{[5-chloro-2-(hydroxymethyl)phenyl](4-chlor...)
Show SMILES C[C@H](COC(=O)NC1CCCCC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H28Cl2N2O5S/c1-16(15-32-23(29)26-20-5-3-2-4-6-20)27(22-13-19(25)8-7-17(22)14-28)33(30,31)21-11-9-18(24)10-12-21/h7-13,16,20,28H,2-6,14-15H2,1H3,(H,26,29)/t16-/m1/s1
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n/an/an/an/a 5.60n/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
H4 human neuroglioma cells expressing beta-APP were aliquoted into a 96-well plate, and after attachment the medium was replaced with the conditioned...

Bioorg Med Chem Lett 18: 464-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.102
BindingDB Entry DOI: 10.7270/Q2Z60MD6
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50534360
PNG
(CHEMBL4538043)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1csc(n1)N1CCCn2nc3CCCCc3c12
Show InChI InChI=1S/C24H26N6OS/c1-16-13-28(15-25-16)21-9-8-17(12-22(21)31-2)20-14-32-24(26-20)29-10-5-11-30-23(29)18-6-3-4-7-19(18)27-30/h8-9,12-15H,3-7,10-11H2,1-2H3
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n/an/an/an/a 6n/an/an/an/a



FORUM Pharmaceuticals

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs b...

J Med Chem 59: 7389-409 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01960
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50534359
PNG
(CHEMBL4439008)
Show SMILES CC(N1[C@H](C)Cn2c(ccc(-n3cnc(C)c3)c2=O)C1=O)c1coc2cc(F)c(cc12)C(F)(F)F
Show InChI InChI=1S/C24H20F4N4O3/c1-12-8-30(11-29-12)19-4-5-20-23(34)32(13(2)9-31(20)22(19)33)14(3)16-10-35-21-7-18(25)17(6-15(16)21)24(26,27)28/h4-8,10-11,13-14H,9H2,1-3H3/t13-,14?/m1/s1
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n/an/an/an/a 6n/an/an/an/a



FORUM Pharmaceuticals

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SK-N-BE(2) cells expressing human APP695 assessed as reduction in amyloid beta 42 production incubated overnig...

J Med Chem 59: 7389-409 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01960
More data for this
Ligand-Target Pair
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