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Compile Data Set for Download or QSAR

Found 912 hits with Last Name = 'song' and Initial = 'l'   
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
Protein arginine N-methyltransferase 5


(Homo sapiens (Human))
BDBM50462572
PNG
(CHEMBL4249337)
Show SMILES Nc1nc2cc(CC[C@H]3C[C@H]([C@H](O)[C@@H]3O)n3ccc4c(N)ncnc34)ccc2cc1Br
Show InChI InChI=1S/C22H23BrN6O2/c23-15-8-12-3-1-11(7-16(12)28-21(15)25)2-4-13-9-17(19(31)18(13)30)29-6-5-14-20(24)26-10-27-22(14)29/h1,3,5-8,10,13,17-19,30-31H,2,4,9H2,(H2,25,28)(H2,24,26,27)/t13-,17+,18+,19-/m0/s1
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n/an/a 0.140n/an/an/an/an/an/a



University of Jinan

Curated by ChEMBL


Assay Description
Inhibition of full-length human N-terminal FLAG-tagged PRMT5 expressed in Sf9 insect cells using histone H2A as peptide after 120 mins in presence of...


Bioorg Med Chem Lett 28: 3693-3699 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50330011
PNG
(1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-isopropylm...)
Show SMILES CC(C)[C@@H]1COC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCNCC1
Show InChI InChI=1S/C21H30ClN3O5S/c1-15(2)18-13-29-14-19(25(18)31(27,28)17-5-3-16(22)4-6-17)21(7-8-21)30-20(26)24-11-9-23-10-12-24/h3-6,15,18-19,23H,7-14H2,1-2H3/t18-,19+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Lab.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 20: 6606-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.028
BindingDB Entry DOI: 10.7270/Q2RF5V79
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50220297
PNG
(1-((2R,6S)-1-(4-chlorophenylsulfonyl)-6-(3,5-diflu...)
Show SMILES Fc1cc(F)cc(c1)[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C31H38ClF2N3O4S/c32-23-7-9-27(10-8-23)42(39,40)37-28(22-19-24(33)21-25(34)20-22)5-4-6-29(37)31(13-14-31)41-30(38)36-17-11-26(12-18-36)35-15-2-1-3-16-35/h7-10,19-21,26,28-29H,1-6,11-18H2/t28-,29+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase assessed as reduction of membrane Abeta40 level


Bioorg Med Chem Lett 17: 5330-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.013
BindingDB Entry DOI: 10.7270/Q21G0KZB
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477384
PNG
(CHEMBL248276)
Show SMILES Fc1cc(F)cc(c1)C1CCCC(N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C31H38ClF2N3O4S/c32-23-7-9-27(10-8-23)42(39,40)37-28(22-19-24(33)21-25(34)20-22)5-4-6-29(37)31(13-14-31)41-30(38)36-17-11-26(12-18-36)35-15-2-1-3-16-35/h7-10,19-21,26,28-29H,1-6,11-18H2
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n/an/a 0.300n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes


Bioorg Med Chem Lett 17: 511-6 (2007)


BindingDB Entry DOI: 10.7270/Q26W9DTK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50330006
PNG
(1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-isopropylm...)
Show SMILES CC(C)[C@@H]1COC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CC2CCC(C1)N2
Show InChI InChI=1S/C23H32ClN3O5S/c1-15(2)20-13-31-14-21(27(20)33(29,30)19-7-3-16(24)4-8-19)23(9-10-23)32-22(28)26-11-17-5-6-18(12-26)25-17/h3-4,7-8,15,17-18,20-21,25H,5-6,9-14H2,1-2H3/t17?,18?,20-,21+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Lab.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 20: 6606-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.028
BindingDB Entry DOI: 10.7270/Q2RF5V79
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50330016
PNG
(((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(1-methylcyc...)
Show SMILES CC(C)(CO)N1CCN(CC1)C(=O)OC[C@H]1COC[C@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(C)CC1
Show InChI InChI=1S/C24H36ClN3O6S/c1-23(2,17-29)27-12-10-26(11-13-27)22(30)34-15-19-14-33-16-21(24(3)8-9-24)28(19)35(31,32)20-6-4-18(25)5-7-20/h4-7,19,21,29H,8-17H2,1-3H3/t19-,21+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Lab.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 20: 6606-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.028
BindingDB Entry DOI: 10.7270/Q2RF5V79
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50489341
PNG
(CHEMBL2314617)
Show SMILES CS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C21H21BrF2O6S2/c1-31(25,26)11-8-18-15-12-30-20-17(24)7-6-16(23)19(20)21(15,9-10-29-18)32(27,28)14-4-2-13(22)3-5-14/h2-7,15,18H,8-12H2,1H3/t15-,18-,21-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich imm...


Bioorg Med Chem Lett 23: 844-9 (2013)


BindingDB Entry DOI: 10.7270/Q2J96988
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477389
PNG
(CHEMBL248285)
Show SMILES Fc1cccc(c1)C1CCCC(N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C31H39ClFN3O4S/c32-24-10-12-27(13-11-24)41(38,39)36-28(23-6-4-7-25(33)22-23)8-5-9-29(36)31(16-17-31)40-30(37)35-20-14-26(15-21-35)34-18-2-1-3-19-34/h4,6-7,10-13,22,26,28-29H,1-3,5,8-9,14-21H2
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n/an/a 0.700n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes


Bioorg Med Chem Lett 17: 511-6 (2007)


BindingDB Entry DOI: 10.7270/Q26W9DTK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50330017
PNG
(1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(cycloprop...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1[C@H](CC2CC2)COC[C@@H]1C1(CC1)OC(=O)N1CC2CCC(C1)N2
Show InChI InChI=1S/C24H32ClN3O5S/c25-17-3-7-21(8-4-17)34(30,31)28-20(11-16-1-2-16)14-32-15-22(28)24(9-10-24)33-23(29)27-12-18-5-6-19(13-27)26-18/h3-4,7-8,16,18-20,22,26H,1-2,5-6,9-15H2/t18?,19?,20-,22-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Lab.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 20: 6606-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.028
BindingDB Entry DOI: 10.7270/Q2RF5V79
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477366
PNG
(CHEMBL537890)
Show SMILES Cl.Fc1cccc(c1)C1CCCC(N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C31H39ClFN3O4S.ClH/c32-24-10-12-27(13-11-24)41(38,39)36-28(23-6-4-7-25(33)22-23)8-5-9-29(36)31(16-17-31)40-30(37)35-20-14-26(15-21-35)34-18-2-1-3-19-34;/h4,6-7,10-13,22,26,28-29H,1-3,5,8-9,14-21H2;1H
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n/an/a 0.800n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes


Bioorg Med Chem Lett 17: 511-6 (2007)


BindingDB Entry DOI: 10.7270/Q26W9DTK
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50489349
PNG
(CHEMBL2314606)
Show SMILES OCCS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H23ClF2O7S2/c23-14-1-3-15(4-2-14)34(29,30)22-8-10-31-19(7-11-33(27,28)12-9-26)16(22)13-32-21-18(25)6-5-17(24)20(21)22/h1-6,16,19,26H,7-13H2/t16-,19-,22-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich imm...


Bioorg Med Chem Lett 23: 844-9 (2013)


BindingDB Entry DOI: 10.7270/Q2J96988
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477377
PNG
(CHEMBL248070)
Show SMILES C[C@H]1CN(CCN1C(=O)OC1(CC1)C1CCCC(N1S(=O)(=O)c1ccc(Cl)cc1)c1cccc(F)c1)C(C)(CO)CO
Show InChI InChI=1S/C30H39ClFN3O6S/c1-21-18-33(29(2,19-36)20-37)15-16-34(21)28(38)41-30(13-14-30)27-8-4-7-26(22-5-3-6-24(32)17-22)35(27)42(39,40)25-11-9-23(31)10-12-25/h3,5-6,9-12,17,21,26-27,36-37H,4,7-8,13-16,18-20H2,1-2H3/t21-,26?,27?/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes


Bioorg Med Chem Lett 17: 511-6 (2007)


BindingDB Entry DOI: 10.7270/Q26W9DTK
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50489349
PNG
(CHEMBL2314606)
Show SMILES OCCS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H23ClF2O7S2/c23-14-1-3-15(4-2-14)34(29,30)22-8-10-31-19(7-11-33(27,28)12-9-26)16(22)13-32-21-18(25)6-5-17(24)20(21)22/h1-6,16,19,26H,7-13H2/t16-,19-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs...


Bioorg Med Chem Lett 23: 844-9 (2013)


BindingDB Entry DOI: 10.7270/Q2J96988
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 5


(Homo sapiens (Human))
BDBM415557
PNG
(US10428104, Example 88)
Show SMILES Nc1ncnc2n(ccc12)[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C17H16ClFN4O4/c18-9-2-1-7(5-10(9)19)11(24)14-12(25)13(26)17(27-14)23-4-3-8-15(20)21-6-22-16(8)23/h1-6,11-14,17,24-26H,(H2,20,21,22)/t11-,12+,13-,14-,17-/m1/s1
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University of Jinan

Curated by ChEMBL


Assay Description
Inhibition of PRMT5 (unknown origin)


Bioorg Med Chem Lett 28: 3693-3699 (2018)

More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50393452
PNG
(CHEMBL2159511)
Show SMILES CS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H21ClF2O6S2/c1-31(25,26)11-8-18-15-12-30-20-17(24)7-6-16(23)19(20)21(15,9-10-29-18)32(27,28)14-4-2-13(22)3-5-14/h2-7,15,18H,8-12H2,1H3/t15-,18-,21-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich imm...


Bioorg Med Chem Lett 23: 844-9 (2013)


BindingDB Entry DOI: 10.7270/Q2J96988
More data for this
Ligand-Target Pair
Gamma-secretase


(Homo sapiens (Human))
BDBM50393452
PNG
(CHEMBL2159511)
Show SMILES CS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H21ClF2O6S2/c1-31(25,26)11-8-18-15-12-30-20-17(24)7-6-16(23)19(20)21(15,9-10-29-18)32(27,28)14-4-2-13(22)3-5-14/h2-7,15,18H,8-12H2,1H3/t15-,18-,21-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of PS2 gamma-secretase expressed in HEK cells harboring Awe-Lon gene assessed as reduction of amyloid beta-42 production


ACS Med Chem Lett 3: 892-896 (2012)


Article DOI: 10.1021/ml300044f
BindingDB Entry DOI: 10.7270/Q2WD41PQ
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477372
PNG
(CHEMBL245413)
Show SMILES CCN1CCN(CC1)C(=O)OC1(CC1)C1CCCC(N1S(=O)(=O)c1ccc(Cl)cc1)c1cc(F)cc(F)c1
Show InChI InChI=1S/C27H32ClF2N3O4S/c1-2-31-12-14-32(15-13-31)26(34)37-27(10-11-27)25-5-3-4-24(19-16-21(29)18-22(30)17-19)33(25)38(35,36)23-8-6-20(28)7-9-23/h6-9,16-18,24-25H,2-5,10-15H2,1H3
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n/an/a 1.10n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes


Bioorg Med Chem Lett 17: 511-6 (2007)


BindingDB Entry DOI: 10.7270/Q26W9DTK
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50489349
PNG
(CHEMBL2314606)
Show SMILES OCCS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H23ClF2O7S2/c23-14-1-3-15(4-2-14)34(29,30)22-8-10-31-19(7-11-33(27,28)12-9-26)16(22)13-32-21-18(25)6-5-17(24)20(21)22/h1-6,16,19,26H,7-13H2/t16-,19-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich imm...


Bioorg Med Chem Lett 23: 844-9 (2013)


BindingDB Entry DOI: 10.7270/Q2J96988
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50393452
PNG
(CHEMBL2159511)
Show SMILES CS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H21ClF2O6S2/c1-31(25,26)11-8-18-15-12-30-20-17(24)7-6-16(23)19(20)21(15,9-10-29-18)32(27,28)14-4-2-13(22)3-5-14/h2-7,15,18H,8-12H2,1H3/t15-,18-,21-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs...


Bioorg Med Chem Lett 23: 844-9 (2013)


BindingDB Entry DOI: 10.7270/Q2J96988
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50393452
PNG
(CHEMBL2159511)
Show SMILES CS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H21ClF2O6S2/c1-31(25,26)11-8-18-15-12-30-20-17(24)7-6-16(23)19(20)21(15,9-10-29-18)32(27,28)14-4-2-13(22)3-5-14/h2-7,15,18H,8-12H2,1H3/t15-,18-,21-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of PS1 gamma-secretase assessed as reduction of amyloid beta-40 production by membrane based assay


ACS Med Chem Lett 3: 892-896 (2012)


Article DOI: 10.1021/ml300044f
BindingDB Entry DOI: 10.7270/Q2WD41PQ
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50489342
PNG
(CHEMBL2314603)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@H](CCS(=O)(=O)c3ncc[nH]3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClF2N2O6S2/c24-14-1-3-15(4-2-14)36(31,32)23-8-11-33-19(7-12-35(29,30)22-27-9-10-28-22)16(23)13-34-21-18(26)6-5-17(25)20(21)23/h1-6,9-10,16,19H,7-8,11-13H2,(H,27,28)/t16-,19-,23-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs...


Bioorg Med Chem Lett 23: 844-9 (2013)


BindingDB Entry DOI: 10.7270/Q2J96988
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50330023
PNG
(1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(cycloprop...)
Show SMILES CN1CCN(CC1=O)C(=O)OC1(CC1)[C@H]1COC[C@@H](CC2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H30ClN3O6S/c1-25-10-11-26(13-21(25)28)22(29)33-23(8-9-23)20-15-32-14-18(12-16-2-3-16)27(20)34(30,31)19-6-4-17(24)5-7-19/h4-7,16,18,20H,2-3,8-15H2,1H3/t18-,20-/m1/s1
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Merck Research Lab.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 20: 6606-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.028
BindingDB Entry DOI: 10.7270/Q2RF5V79
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50489338
PNG
(CHEMBL2314613)
Show SMILES CS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C21H20F4O6S2/c1-32(26,27)9-6-18-13-11-31-20-16(24)5-4-15(23)19(20)21(13,7-8-30-18)33(28,29)12-2-3-14(22)17(25)10-12/h2-5,10,13,18H,6-9,11H2,1H3/t13-,18-,21-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich imm...


Bioorg Med Chem Lett 23: 844-9 (2013)


BindingDB Entry DOI: 10.7270/Q2J96988
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50489342
PNG
(CHEMBL2314603)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@H](CCS(=O)(=O)c3ncc[nH]3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClF2N2O6S2/c24-14-1-3-15(4-2-14)36(31,32)23-8-11-33-19(7-12-35(29,30)22-27-9-10-28-22)16(23)13-34-21-18(26)6-5-17(25)20(21)23/h1-6,9-10,16,19H,7-8,11-13H2,(H,27,28)/t16-,19-,23-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich imm...


Bioorg Med Chem Lett 23: 844-9 (2013)


BindingDB Entry DOI: 10.7270/Q2J96988
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50330015
PNG
(((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(1-methylcyc...)
Show SMILES CC1(CC1)[C@@H]1COC[C@H](COC(=O)N2CCC(CC2)N2CCCCC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H38ClN3O5S/c1-26(11-12-26)24-19-34-17-22(30(24)36(32,33)23-7-5-20(27)6-8-23)18-35-25(31)29-15-9-21(10-16-29)28-13-3-2-4-14-28/h5-8,21-22,24H,2-4,9-19H2,1H3/t22-,24+/m1/s1
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Merck Research Lab.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 20: 6606-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.028
BindingDB Entry DOI: 10.7270/Q2RF5V79
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50489342
PNG
(CHEMBL2314603)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@H](CCS(=O)(=O)c3ncc[nH]3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClF2N2O6S2/c24-14-1-3-15(4-2-14)36(31,32)23-8-11-33-19(7-12-35(29,30)22-27-9-10-28-22)16(23)13-34-21-18(26)6-5-17(25)20(21)23/h1-6,9-10,16,19H,7-8,11-13H2,(H,27,28)/t16-,19-,23-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich imm...


Bioorg Med Chem Lett 23: 844-9 (2013)


BindingDB Entry DOI: 10.7270/Q2J96988
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477363
PNG
(CHEMBL248275)
Show SMILES OCCN1CCN(CC1)C(=O)OC1(CC1)C1CCCC(N1S(=O)(=O)c1ccc(Cl)cc1)c1cccc(F)c1
Show InChI InChI=1S/C27H33ClFN3O5S/c28-21-7-9-23(10-8-21)38(35,36)32-24(20-3-1-4-22(29)19-20)5-2-6-25(32)27(11-12-27)37-26(34)31-15-13-30(14-16-31)17-18-33/h1,3-4,7-10,19,24-25,33H,2,5-6,11-18H2
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n/an/a 1.90n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes


Bioorg Med Chem Lett 17: 511-6 (2007)


BindingDB Entry DOI: 10.7270/Q26W9DTK
More data for this
Ligand-Target Pair
Gamma-secretase


(Homo sapiens (Human))
BDBM50393453
PNG
(CHEMBL2159510)
Show SMILES CCS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H23ClF2O6S2/c1-2-32(26,27)12-9-19-16-13-31-21-18(25)8-7-17(24)20(21)22(16,10-11-30-19)33(28,29)15-5-3-14(23)4-6-15/h3-8,16,19H,2,9-13H2,1H3/t16-,19-,22-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of PS2 gamma-secretase expressed in HEK cells harboring Awe-Lon gene assessed as reduction of amyloid beta-42 production


ACS Med Chem Lett 3: 892-896 (2012)


Article DOI: 10.1021/ml300044f
BindingDB Entry DOI: 10.7270/Q2WD41PQ
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))
BDBM50129274
PNG
(CHEMBL3629745)
Show SMILES CP1(=O)OCC[C@]2(CCC[C@@]3([C@H]2COc2c(F)ccc(F)c32)S(=O)(=O)c2ccc(Cl)cc2)CO1
Show InChI InChI=1S/C23H24ClF2O6PS/c1-33(27)31-12-11-22(14-32-33)9-2-10-23(34(28,29)16-5-3-15(24)4-6-16)19(22)13-30-21-18(26)8-7-17(25)20(21)23/h3-8,19H,2,9-14H2,1H3/t19-,22+,23-,33?/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
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))
BDBM50129274
PNG
(CHEMBL3629745)
Show SMILES CP1(=O)OCC[C@]2(CCC[C@@]3([C@H]2COc2c(F)ccc(F)c32)S(=O)(=O)c2ccc(Cl)cc2)CO1
Show InChI InChI=1S/C23H24ClF2O6PS/c1-33(27)31-12-11-22(14-32-33)9-2-10-23(34(28,29)16-5-3-15(24)4-6-16)19(22)13-30-21-18(26)8-7-17(25)20(21)23/h3-8,19H,2,9-14H2,1H3/t19-,22+,23-,33?/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50330022
PNG
((3S,5R)-1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(c...)
Show SMILES C[C@H]1CN(C[C@@H](C)N1CCO)C(=O)OC1(CC1)[C@H]1COC[C@@H](CC2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H38ClN3O6S/c1-18-14-28(15-19(2)29(18)11-12-31)25(32)36-26(9-10-26)24-17-35-16-22(13-20-3-4-20)30(24)37(33,34)23-7-5-21(27)6-8-23/h5-8,18-20,22,24,31H,3-4,9-17H2,1-2H3/t18-,19+,22-,24-/m1/s1
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Merck Research Lab.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 20: 6606-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.028
BindingDB Entry DOI: 10.7270/Q2RF5V79
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50393453
PNG
(CHEMBL2159510)
Show SMILES CCS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H23ClF2O6S2/c1-2-32(26,27)12-9-19-16-13-31-21-18(25)8-7-17(24)20(21)22(16,10-11-30-19)33(28,29)15-5-3-14(23)4-6-15/h3-8,16,19H,2,9-13H2,1H3/t16-,19-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich imm...


Bioorg Med Chem Lett 23: 844-9 (2013)


BindingDB Entry DOI: 10.7270/Q2J96988
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477371
PNG
(CHEMBL393712)
Show SMILES C[C@H]1CN(CCO)CCN1C(=O)OC1(CC1)C1CCCC(N1S(=O)(=O)c1ccc(Cl)cc1)c1cccc(F)c1
Show InChI InChI=1S/C28H35ClFN3O5S/c1-20-19-31(16-17-34)14-15-32(20)27(35)38-28(12-13-28)26-7-3-6-25(21-4-2-5-23(30)18-21)33(26)39(36,37)24-10-8-22(29)9-11-24/h2,4-5,8-11,18,20,25-26,34H,3,6-7,12-17,19H2,1H3/t20-,25?,26?/m0/s1
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Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes


Bioorg Med Chem Lett 17: 511-6 (2007)


BindingDB Entry DOI: 10.7270/Q26W9DTK
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50489347
PNG
(CHEMBL2314602)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@H](CCS(=O)(=O)c3ncn[nH]3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H20ClF2N3O6S2/c23-13-1-3-14(4-2-13)36(31,32)22-8-9-33-18(7-10-35(29,30)21-26-12-27-28-21)15(22)11-34-20-17(25)6-5-16(24)19(20)22/h1-6,12,15,18H,7-11H2,(H,26,27,28)/t15-,18-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs...


Bioorg Med Chem Lett 23: 844-9 (2013)


BindingDB Entry DOI: 10.7270/Q2J96988
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50489353
PNG
(CHEMBL2314609)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@H](CCS(=O)(=O)C3CC3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H23ClF2O6S2/c24-14-1-3-16(4-2-14)34(29,30)23-10-11-31-20(9-12-33(27,28)15-5-6-15)17(23)13-32-22-19(26)8-7-18(25)21(22)23/h1-4,7-8,15,17,20H,5-6,9-13H2/t17-,20-,23-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs...


Bioorg Med Chem Lett 23: 844-9 (2013)


BindingDB Entry DOI: 10.7270/Q2J96988
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477392
PNG
(CHEMBL247869)
Show SMILES Fc1cccc(c1)C1CCCC(N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCC(CC1)N1CCC(F)(F)CC1
Show InChI InChI=1S/C31H37ClF3N3O4S/c32-23-7-9-26(10-8-23)43(40,41)38-27(22-3-1-4-24(33)21-22)5-2-6-28(38)30(13-14-30)42-29(39)37-17-11-25(12-18-37)36-19-15-31(34,35)16-20-36/h1,3-4,7-10,21,25,27-28H,2,5-6,11-20H2
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n/an/a 2.30n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes


Bioorg Med Chem Lett 17: 511-6 (2007)


BindingDB Entry DOI: 10.7270/Q26W9DTK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50330018
PNG
(1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(cycloprop...)
Show SMILES OCCN1C2CCC1CN(C2)C(=O)OC1(CC1)[C@H]1COC[C@@H](CC2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H36ClN3O6S/c27-19-3-7-23(8-4-19)37(33,34)30-22(13-18-1-2-18)16-35-17-24(30)26(9-10-26)36-25(32)28-14-20-5-6-21(15-28)29(20)11-12-31/h3-4,7-8,18,20-22,24,31H,1-2,5-6,9-17H2/t20?,21?,22-,24-/m1/s1
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n/an/a 2.30n/an/an/an/an/an/a



Merck Research Lab.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 20: 6606-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.028
BindingDB Entry DOI: 10.7270/Q2RF5V79
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50220270
PNG
(1-((2R,6S)-1-(4-chlorophenylsulfonyl)-6-(3,5-diflu...)
Show SMILES OCCN1CCN(CC1)C(=O)OC1(CC1)[C@H]1CCC[C@H](N1S(=O)(=O)c1ccc(Cl)cc1)c1cc(F)cc(F)c1
Show InChI InChI=1S/C27H32ClF2N3O5S/c28-20-4-6-23(7-5-20)39(36,37)33-24(19-16-21(29)18-22(30)17-19)2-1-3-25(33)27(8-9-27)38-26(35)32-12-10-31(11-13-32)14-15-34/h4-7,16-18,24-25,34H,1-3,8-15H2/t24-,25+/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase assessed as reduction of membrane Abeta40 level


Bioorg Med Chem Lett 17: 5330-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.013
BindingDB Entry DOI: 10.7270/Q21G0KZB
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477365
PNG
(CHEMBL245414)
Show SMILES OCCN1CCN(CC1)C(=O)OC1(CC1)C1CCCC(N1S(=O)(=O)c1ccc(Cl)cc1)c1cc(F)cc(F)c1
Show InChI InChI=1S/C27H32ClF2N3O5S/c28-20-4-6-23(7-5-20)39(36,37)33-24(19-16-21(29)18-22(30)17-19)2-1-3-25(33)27(8-9-27)38-26(35)32-12-10-31(11-13-32)14-15-34/h4-7,16-18,24-25,34H,1-3,8-15H2
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n/an/a 2.40n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes


Bioorg Med Chem Lett 17: 511-6 (2007)


BindingDB Entry DOI: 10.7270/Q26W9DTK
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50220288
PNG
(1-((2R,6R)-1-(4-chlorophenylsulfonyl)-6-propylpipe...)
Show SMILES CCC[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C28H42ClN3O4S/c1-2-7-24-8-6-9-26(32(24)37(34,35)25-12-10-22(29)11-13-25)28(16-17-28)36-27(33)31-20-14-23(15-21-31)30-18-4-3-5-19-30/h10-13,23-24,26H,2-9,14-21H2,1H3/t24-,26-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase assessed as reduction of membrane Abeta40 level


Bioorg Med Chem Lett 17: 5330-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.013
BindingDB Entry DOI: 10.7270/Q21G0KZB
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50489341
PNG
(CHEMBL2314617)
Show SMILES CS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C21H21BrF2O6S2/c1-31(25,26)11-8-18-15-12-30-20-17(24)7-6-16(23)19(20)21(15,9-10-29-18)32(27,28)14-4-2-13(22)3-5-14/h2-7,15,18H,8-12H2,1H3/t15-,18-,21-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich imm...


Bioorg Med Chem Lett 23: 844-9 (2013)


BindingDB Entry DOI: 10.7270/Q2J96988
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477386
PNG
(CHEMBL392075)
Show SMILES Fc1cccc(c1)C1CCCC(N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1C2CCC1CC(C2)N1CCCCC1
Show InChI InChI=1S/C33H41ClFN3O4S/c34-24-10-14-29(15-11-24)43(40,41)38-30(23-6-4-7-25(35)20-23)8-5-9-31(38)33(16-17-33)42-32(39)37-26-12-13-27(37)22-28(21-26)36-18-2-1-3-19-36/h4,6-7,10-11,14-15,20,26-28,30-31H,1-3,5,8-9,12-13,16-19,21-22H2
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n/an/a 2.60n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes


Bioorg Med Chem Lett 17: 511-6 (2007)


BindingDB Entry DOI: 10.7270/Q26W9DTK
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50489351
PNG
(CHEMBL2314604)
Show SMILES OC(=O)CS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H21ClF2O8S2/c23-13-1-3-14(4-2-13)35(30,31)22-8-9-32-18(7-10-34(28,29)12-19(26)27)15(22)11-33-21-17(25)6-5-16(24)20(21)22/h1-6,15,18H,7-12H2,(H,26,27)/t15-,18-,22-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs...


Bioorg Med Chem Lett 23: 844-9 (2013)


BindingDB Entry DOI: 10.7270/Q2J96988
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477369
PNG
(CHEMBL248477)
Show SMILES CC(C)N1CCN(CC1)C(=O)OC1(CC1)C1CCCC(N1S(=O)(=O)c1ccc(Cl)cc1)c1cc(F)cc(F)c1
Show InChI InChI=1S/C28H34ClF2N3O4S/c1-19(2)32-12-14-33(15-13-32)27(35)38-28(10-11-28)26-5-3-4-25(20-16-22(30)18-23(31)17-20)34(26)39(36,37)24-8-6-21(29)7-9-24/h6-9,16-19,25-26H,3-5,10-15H2,1-2H3
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n/an/a 2.70n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes


Bioorg Med Chem Lett 17: 511-6 (2007)


BindingDB Entry DOI: 10.7270/Q26W9DTK
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50220271
PNG
(1-((2R,6S)-1-(4-chlorophenylsulfonyl)-6-cyclopropy...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1[C@@H](CCC[C@@H]1C1(CC1)OC(=O)N1CCC(CC1)N1CCCCC1)C1CC1
Show InChI InChI=1S/C28H40ClN3O4S/c29-22-9-11-24(12-10-22)37(34,35)32-25(21-7-8-21)5-4-6-26(32)28(15-16-28)36-27(33)31-19-13-23(14-20-31)30-17-2-1-3-18-30/h9-12,21,23,25-26H,1-8,13-20H2/t25-,26+/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase assessed as reduction of membrane Abeta40 level


Bioorg Med Chem Lett 17: 5330-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.013
BindingDB Entry DOI: 10.7270/Q21G0KZB
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50489341
PNG
(CHEMBL2314617)
Show SMILES CS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C21H21BrF2O6S2/c1-31(25,26)11-8-18-15-12-30-20-17(24)7-6-16(23)19(20)21(15,9-10-29-18)32(27,28)14-4-2-13(22)3-5-14/h2-7,15,18H,8-12H2,1H3/t15-,18-,21-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs...


Bioorg Med Chem Lett 23: 844-9 (2013)


BindingDB Entry DOI: 10.7270/Q2J96988
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50393454
PNG
(CHEMBL2159509)
Show SMILES CC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H25ClF2O6S2/c1-14(2)33(27,28)12-9-20-17-13-32-22-19(26)8-7-18(25)21(22)23(17,10-11-31-20)34(29,30)16-5-3-15(24)4-6-16/h3-8,14,17,20H,9-13H2,1-2H3/t17-,20-,23-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich imm...


Bioorg Med Chem Lett 23: 844-9 (2013)


BindingDB Entry DOI: 10.7270/Q2J96988
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))
BDBM50129269
PNG
(CHEMBL3629738 | US9464103, (6aR,7S,10aS)-10a-(4-ch...)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@]3(CCOC3)CCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H21ClF2O4S/c23-14-2-4-15(5-3-14)30(26,27)22-9-1-8-21(10-11-28-13-21)18(22)12-29-20-17(25)7-6-16(24)19(20)22/h2-7,18H,1,8-13H2/t18-,21-,22-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50393453
PNG
(CHEMBL2159510)
Show SMILES CCS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H23ClF2O6S2/c1-2-32(26,27)12-9-19-16-13-31-21-18(25)8-7-17(24)20(21)22(16,10-11-30-19)33(28,29)15-5-3-14(23)4-6-15/h3-8,16,19H,2,9-13H2,1H3/t16-,19-,22-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs...


Bioorg Med Chem Lett 23: 844-9 (2013)


BindingDB Entry DOI: 10.7270/Q2J96988
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))
BDBM50129273
PNG
(CHEMBL3629744)
Show SMILES CP1(=O)OCC2(CCC[C@@]3([C@H]2COc2c(F)ccc(F)c32)S(=O)(=O)c2ccc(Cl)cc2)CO1
Show InChI InChI=1S/C22H22ClF2O6PS/c1-32(26)30-12-21(13-31-32)9-2-10-22(33(27,28)15-5-3-14(23)4-6-15)18(21)11-29-20-17(25)8-7-16(24)19(20)22/h3-8,18H,2,9-13H2,1H3/t18-,21?,22-,32?/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
More data for this
Ligand-Target Pair
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