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Compile Data Set for Download or QSAR

Found 330 hits with Last Name = 'atchison' and Initial = 'k'   
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
Beta-secretase 1


(Homo sapiens (Human))		BDBM160666
PNG
(US9045498, 8)
Show SMILES NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c1cc(CNCC(F)(F)F)c(F)cc1F |t:1|
Show InChI InChI=1S/C17H19F6N3OS/c18-4-11-2-10-6-28-15(24)26-16(10,8-27-11)12-1-9(13(19)3-14(12)20)5-25-7-17(21,22)23/h1,3,10-11,25H,2,4-8H2,(H2,24,26)/t10-,11+,16-/m0/s1
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n/an/a 0.00600n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA

J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
BindingDB Entry DOI: 10.7270/Q2154KHX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50259962
PNG
(CHEMBL4088234)
Show SMILES C[C@@H]1C[C@](C)(N=C(N)S1)c1cc(CNC2(CC2)C(F)(F)F)c(F)cc1F |r,t:5|
Show InChI InChI=1S/C17H20F5N3S/c1-9-7-15(2,25-14(23)26-9)11-5-10(12(18)6-13(11)19)8-24-16(3-4-16)17(20,21)22/h5-6,9,24H,3-4,7-8H2,1-2H3,(H2,23,25)/t9-,15+/m1/s1
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n/an/a 0.0240n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA

J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
BindingDB Entry DOI: 10.7270/Q2154KHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50485444
PNG
(CHEMBL2059813)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(CC12CC(C1)(C2)c1ncon1)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C19H20ClF3N4O4S/c20-12-1-3-13(4-2-12)32(29,30)27(14(15(24)28)5-6-19(21,22)23)10-17-7-18(8-17,9-17)16-25-11-31-26-16/h1-4,11,14H,5-10H2,(H2,24,28)/t14-,17?,18?/m1/s1
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n/an/a 0.178n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant

J Med Chem 55: 3414-24 (2012)


Article DOI: 10.1021/jm300094u
BindingDB Entry DOI: 10.7270/Q23F4SHS
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50458169
PNG
(Avagacestat | BMS 708163 | BMS-708163 | BMS-708163...)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(cc1F)-c1ncon1)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)/t17-/m1/s1
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n/an/a 0.225n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant

J Med Chem 55: 3414-24 (2012)


Article DOI: 10.1021/jm300094u
BindingDB Entry DOI: 10.7270/Q23F4SHS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Presenilin-1


(Homo sapiens (Human))		BDBM50485438
PNG
(CHEMBL2059021)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(CC12CC(C1)(C2)C#N)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C18H19ClF3N3O3S/c19-12-1-3-13(4-2-12)29(27,28)25(11-17-7-16(8-17,9-17)10-23)14(15(24)26)5-6-18(20,21)22/h1-4,14H,5-9,11H2,(H2,24,26)/t14-,16?,17?/m1/s1
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n/an/a 0.990n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant

J Med Chem 55: 3414-24 (2012)


Article DOI: 10.1021/jm300094u
BindingDB Entry DOI: 10.7270/Q23F4SHS
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50485443
PNG
(CHEMBL2059814)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(cc1)C#N)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C19H17ClF3N3O3S/c20-15-5-7-16(8-6-15)30(28,29)26(12-14-3-1-13(11-24)2-4-14)17(18(25)27)9-10-19(21,22)23/h1-8,17H,9-10,12H2,(H2,25,27)/t17-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant

J Med Chem 55: 3414-24 (2012)


Article DOI: 10.1021/jm300094u
BindingDB Entry DOI: 10.7270/Q23F4SHS
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50485431
PNG
(CHEMBL2059815)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(cc1F)C#N)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C19H16ClF4N3O3S/c20-14-3-5-15(6-4-14)31(29,30)27(17(18(26)28)7-8-19(22,23)24)11-13-2-1-12(10-25)9-16(13)21/h1-6,9,17H,7-8,11H2,(H2,26,28)/t17-/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant

J Med Chem 55: 3414-24 (2012)


Article DOI: 10.1021/jm300094u
BindingDB Entry DOI: 10.7270/Q23F4SHS
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50259964
PNG
(CHEMBL4083698)
Show SMILES CC(C)NCc1cc(c(F)cc1F)[C@]1(C)CCSC(N)=N1 |r,c:20|
Show InChI InChI=1S/C15H21F2N3S/c1-9(2)19-8-10-6-11(13(17)7-12(10)16)15(3)4-5-21-14(18)20-15/h6-7,9,19H,4-5,8H2,1-3H3,(H2,18,20)/t15-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA

J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
BindingDB Entry DOI: 10.7270/Q2154KHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50485434
PNG
(CHEMBL2059016)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CC[C@@H](CC1)C#N)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:15.18,wD:3.3,12.11,(.6,-42.56,;-.73,-41.8,;-2.06,-42.57,;-.74,-40.26,;.59,-39.49,;1.93,-40.26,;3.25,-39.49,;4.59,-40.26,;3.26,-37.95,;4.59,-38.71,;-2.1,-39.49,;-3.43,-40.27,;-4.77,-39.51,;-4.79,-37.97,;-6.12,-37.21,;-7.46,-37.99,;-7.44,-39.53,;-6.1,-40.3,;-8.79,-37.23,;-10.14,-36.47,;-2.1,-37.94,;-2.87,-36.61,;-3.64,-37.94,;-.77,-37.18,;-.74,-35.65,;.6,-34.9,;1.92,-35.69,;3.26,-34.94,;1.9,-37.22,;.56,-37.98,)|
Show InChI InChI=1S/C19H23ClF3N3O3S/c20-15-5-7-16(8-6-15)30(28,29)26(12-14-3-1-13(11-24)2-4-14)17(18(25)27)9-10-19(21,22)23/h5-8,13-14,17H,1-4,9-10,12H2,(H2,25,27)/t13-,14-,17-/m1/s1
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n/an/a 2.75n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant

J Med Chem 55: 3414-24 (2012)


Article DOI: 10.1021/jm300094u
BindingDB Entry DOI: 10.7270/Q23F4SHS
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50485434
PNG
(CHEMBL2059016)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CC[C@@H](CC1)C#N)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:15.18,wD:3.3,12.11,(.6,-42.56,;-.73,-41.8,;-2.06,-42.57,;-.74,-40.26,;.59,-39.49,;1.93,-40.26,;3.25,-39.49,;4.59,-40.26,;3.26,-37.95,;4.59,-38.71,;-2.1,-39.49,;-3.43,-40.27,;-4.77,-39.51,;-4.79,-37.97,;-6.12,-37.21,;-7.46,-37.99,;-7.44,-39.53,;-6.1,-40.3,;-8.79,-37.23,;-10.14,-36.47,;-2.1,-37.94,;-2.87,-36.61,;-3.64,-37.94,;-.77,-37.18,;-.74,-35.65,;.6,-34.9,;1.92,-35.69,;3.26,-34.94,;1.9,-37.22,;.56,-37.98,)|
Show InChI InChI=1S/C19H23ClF3N3O3S/c20-15-5-7-16(8-6-15)30(28,29)26(12-14-3-1-13(11-24)2-4-14)17(18(25)27)9-10-19(21,22)23/h5-8,13-14,17H,1-4,9-10,12H2,(H2,25,27)/t13-,14-,17-/m1/s1
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n/an/a 2.80n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant

J Med Chem 55: 3414-24 (2012)


Article DOI: 10.1021/jm300094u
BindingDB Entry DOI: 10.7270/Q23F4SHS
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM136576
PNG
(US8865706, 16)
Show SMILES C[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1cnn(C)c1)c1ccc(F)cc1F |c:4|
Show InChI InChI=1S/C18H20F2N4OS/c1-10-14-6-16(11-7-22-24(2)8-11)25-9-18(14,23-17(21)26-10)13-4-3-12(19)5-15(13)20/h3-5,7-8,10,14,16H,6,9H2,1-2H3,(H2,21,23)/t10-,14+,16-,18-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...

J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50081645
PNG
(CHEMBL3422237)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)c1cc(C)no1)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1S/C17H17F2N3O2S/c1-9-4-15(24-22-9)14-5-10-7-25-16(20)21-17(10,8-23-14)12-3-2-11(18)6-13(12)19/h2-4,6,10,14H,5,7-8H2,1H3,(H2,20,21)/t10-,14+,17-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...

J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM41536
PNG
(US8865706, 15)
Show SMILES Cn1cc(cn1)[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:13|
Show InChI InChI=1S/C19H15F6N5O/c20-12-3-13(21)18(23)17(22)11(12)7-29-6-10(5-26-29)27-16(31)8-30-15(19(24)25)4-14(28-30)9-1-2-9/h3-6,9,19H,1-2,7-8H2,(H,27,31)
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n/an/a 4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...

J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50081646
PNG
(CHEMBL3422236)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)c1nc(C)co1)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1S/C17H17F2N3O2S/c1-9-6-23-15(21-9)14-4-10-7-25-16(20)22-17(10,8-24-14)12-3-2-11(18)5-13(12)19/h2-3,5-6,10,14H,4,7-8H2,1H3,(H2,20,22)/t10-,14+,17-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...

J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50259974
PNG
(CHEMBL4102593)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(CNC23CC(C2)C3)c(F)cc1F |r,c:6|
Show InChI InChI=1S/C17H21F2N3S/c1-16(2-3-23-15(20)22-16)12-4-11(13(18)5-14(12)19)9-21-17-6-10(7-17)8-17/h4-5,10,21H,2-3,6-9H2,1H3,(H2,20,22)/t10?,16-,17?/m0/s1
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA

J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
BindingDB Entry DOI: 10.7270/Q2154KHX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50259968
PNG
(CHEMBL4084653)
Show SMILES COC[C@@H](C)NCc1cc(c(F)cc1F)[C@]1(C)CCSC(N)=N1 |r,c:22|
Show InChI InChI=1S/C16H23F2N3OS/c1-10(9-22-3)20-8-11-6-12(14(18)7-13(11)17)16(2)4-5-23-15(19)21-16/h6-7,10,20H,4-5,8-9H2,1-3H3,(H2,19,21)/t10-,16+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA

J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
BindingDB Entry DOI: 10.7270/Q2154KHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50485436
PNG
(CHEMBL2059011)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1C[C@H](C1)C#N)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:12.11,14.16,wD:3.3,(15.21,-23.48,;13.88,-22.71,;12.55,-23.48,;13.88,-21.17,;15.21,-20.4,;16.54,-21.17,;17.88,-20.4,;19.21,-21.16,;17.87,-18.86,;19.2,-19.62,;12.51,-20.4,;11.18,-21.18,;9.83,-20.42,;8.3,-20.43,;8.29,-18.89,;9.83,-18.89,;7.21,-17.8,;6.12,-16.72,;12.5,-18.85,;11.74,-17.51,;10.96,-18.84,;13.84,-18.09,;13.87,-16.55,;15.22,-15.8,;16.54,-16.59,;17.88,-15.84,;16.52,-18.13,;15.17,-18.89,)|
Show InChI InChI=1S/C17H19ClF3N3O3S/c18-13-1-3-14(4-2-13)28(26,27)24(10-12-7-11(8-12)9-22)15(16(23)25)5-6-17(19,20)21/h1-4,11-12,15H,5-8,10H2,(H2,23,25)/t11-,12+,15-/m1/s1
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n/an/a 4.80n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant

J Med Chem 55: 3414-24 (2012)


Article DOI: 10.1021/jm300094u
BindingDB Entry DOI: 10.7270/Q23F4SHS
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50484476
PNG
(CHEMBL1916325)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1COCCO1)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C16H20ClF3N2O5S/c17-11-1-3-13(4-2-11)28(24,25)22(9-12-10-26-7-8-27-12)14(15(21)23)5-6-16(18,19)20/h1-4,12,14H,5-10H2,(H2,21,23)/t12-,14-/m1/s1
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n/an/a 5.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 pro...

J Med Chem 54: 7772-83 (2011)


Article DOI: 10.1021/jm200893p
BindingDB Entry DOI: 10.7270/Q2JW8HQ6
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50484472
PNG
(CHEMBL1916327)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCO1)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C16H20ClF3N2O4S/c17-11-3-5-13(6-4-11)27(24,25)22(10-12-2-1-9-26-12)14(15(21)23)7-8-16(18,19)20/h3-6,12,14H,1-2,7-10H2,(H2,21,23)/t12-,14-/m1/s1
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n/an/a 5.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 pro...

J Med Chem 54: 7772-83 (2011)


Article DOI: 10.1021/jm200893p
BindingDB Entry DOI: 10.7270/Q2JW8HQ6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM136570
PNG
(US8865706, 9)
Show SMILES C[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1cc(C)no1)c1ccc(F)cc1F |c:4|
Show InChI InChI=1S/C18H19F2N3O2S/c1-9-5-16(25-23-9)15-7-13-10(2)26-17(21)22-18(13,8-24-15)12-4-3-11(19)6-14(12)20/h3-6,10,13,15H,7-8H2,1-2H3,(H2,21,22)/t10-,13+,15-,18-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...

J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50259966
PNG
(CHEMBL4092406)
Show SMILES COCCNCc1cc(c(F)cc1F)[C@]1(C)CCSC(N)=N1 |r,c:21|
Show InChI InChI=1S/C15H21F2N3OS/c1-15(3-6-22-14(18)20-15)11-7-10(9-19-4-5-21-2)12(16)8-13(11)17/h7-8,19H,3-6,9H2,1-2H3,(H2,18,20)/t15-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA

J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
BindingDB Entry DOI: 10.7270/Q2154KHX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM148176
PNG
(US8962616, 22 | US8962616, 4)
Show SMILES C[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1nc(C)co1)c1ccc(F)cc1F |r,c:4|
Show InChI InChI=1S/C18H19F2N3O2S/c1-9-7-24-16(22-9)15-6-13-10(2)26-17(21)23-18(13,8-25-15)12-4-3-11(19)5-14(12)20/h3-5,7,10,13,15H,6,8H2,1-2H3,(H2,21,23)/t10-,13+,15-,18-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...

J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50484455
PNG
(CHEMBL1916335)
Show SMILES C[C@@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1 |r|
Show InChI InChI=1S/C16H20ClF3N2O4S/c1-10-8-12(26-10)9-22(14(15(21)23)6-7-16(18,19)20)27(24,25)13-4-2-11(17)3-5-13/h2-5,10,12,14H,6-9H2,1H3,(H2,21,23)/t10-,12+,14-/m1/s1
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n/an/a 6.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 pro...

J Med Chem 54: 7772-83 (2011)


Article DOI: 10.1021/jm200893p
BindingDB Entry DOI: 10.7270/Q2JW8HQ6
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50485447
PNG
(CHEMBL2059819)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1C[C@@H]1C#N)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C16H17ClF3N3O3S/c17-12-1-3-13(4-2-12)27(25,26)23(9-11-7-10(11)8-21)14(15(22)24)5-6-16(18,19)20/h1-4,10-11,14H,5-7,9H2,(H2,22,24)/t10-,11-,14-/m1/s1
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n/an/a 6.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant

J Med Chem 55: 3414-24 (2012)


Article DOI: 10.1021/jm300094u
BindingDB Entry DOI: 10.7270/Q23F4SHS
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM136583
PNG
(US8865706, 22)
Show SMILES Cn1cc(cn1)[C@H]1C[C@H]2[C@@H](CF)SC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:15|
Show InChI InChI=1S/C18H19F3N4OS/c1-25-8-10(7-23-25)15-5-13-16(6-19)27-17(22)24-18(13,9-26-15)12-3-2-11(20)4-14(12)21/h2-4,7-8,13,15-16H,5-6,9H2,1H3,(H2,22,24)/t13-,15+,16+,18+/m0/s1
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n/an/a 7n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...

J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50484467
PNG
(CHEMBL1916326)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1COCCO1)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C16H20ClF3N2O5S/c17-11-1-3-13(4-2-11)28(24,25)22(9-12-10-26-7-8-27-12)14(15(21)23)5-6-16(18,19)20/h1-4,12,14H,5-10H2,(H2,21,23)/t12-,14+/m0/s1
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n/an/a 7.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 pro...

J Med Chem 54: 7772-83 (2011)


Article DOI: 10.1021/jm200893p
BindingDB Entry DOI: 10.7270/Q2JW8HQ6
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50485435
PNG
(CHEMBL2059014)
Show SMILES C[C@]1(C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1)C#N |r,wU:3.3,1.28,wD:6.6,(7.47,-26.36,;7.49,-27.9,;7.49,-29.44,;9.02,-29.44,;10.37,-30.19,;11.7,-29.41,;13.07,-30.19,;14.4,-29.41,;15.73,-30.18,;17.07,-29.41,;18.4,-30.18,;17.06,-27.87,;18.39,-28.63,;13.07,-31.73,;14.4,-32.49,;11.74,-32.5,;11.7,-27.86,;10.93,-26.53,;10.16,-27.86,;13.03,-27.1,;13.06,-25.57,;14.41,-24.82,;15.73,-25.61,;17.07,-24.85,;15.71,-27.14,;14.36,-27.9,;9.03,-27.9,;6.4,-26.81,;5.31,-25.73,)|
Show InChI InChI=1S/C18H21ClF3N3O3S/c1-17(11-23)8-12(9-17)10-25(15(16(24)26)6-7-18(20,21)22)29(27,28)14-4-2-13(19)3-5-14/h2-5,12,15H,6-10H2,1H3,(H2,24,26)/t12-,15-,17+/m1/s1
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n/an/a 7.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant

J Med Chem 55: 3414-24 (2012)


Article DOI: 10.1021/jm300094u
BindingDB Entry DOI: 10.7270/Q23F4SHS
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50259963
PNG
(CHEMBL4061944)
Show SMILES CCNCc1cc(c(F)cc1F)[C@]1(C)CCSC(N)=N1 |r,c:19|
Show InChI InChI=1S/C14H19F2N3S/c1-3-18-8-9-6-10(12(16)7-11(9)15)14(2)4-5-20-13(17)19-14/h6-7,18H,3-5,8H2,1-2H3,(H2,17,19)/t14-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA

J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
BindingDB Entry DOI: 10.7270/Q2154KHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50484465
PNG
(CHEMBL1916331)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCO1)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C15H18ClF3N2O4S/c16-10-1-3-12(4-2-10)26(23,24)21(9-11-6-8-25-11)13(14(20)22)5-7-15(17,18)19/h1-4,11,13H,5-9H2,(H2,20,22)/t11-,13+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 pro...

J Med Chem 54: 7772-83 (2011)


Article DOI: 10.1021/jm200893p
BindingDB Entry DOI: 10.7270/Q2JW8HQ6
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50484460
PNG
(CHEMBL1916320)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCCO1)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C17H22ClF3N2O4S/c18-12-4-6-14(7-5-12)28(25,26)23(11-13-3-1-2-10-27-13)15(16(22)24)8-9-17(19,20)21/h4-7,13,15H,1-3,8-11H2,(H2,22,24)/t13-,15-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 pro...

J Med Chem 54: 7772-83 (2011)


Article DOI: 10.1021/jm200893p
BindingDB Entry DOI: 10.7270/Q2JW8HQ6
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50484474
PNG
(CHEMBL1916324)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C17H22ClF3N2O4S/c18-13-1-3-14(4-2-13)28(25,26)23(11-12-6-9-27-10-7-12)15(16(22)24)5-8-17(19,20)21/h1-4,12,15H,5-11H2,(H2,22,24)/t15-/m1/s1
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n/an/a 8.60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 pro...

J Med Chem 54: 7772-83 (2011)


Article DOI: 10.1021/jm200893p
BindingDB Entry DOI: 10.7270/Q2JW8HQ6
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50485446
PNG
(CHEMBL2059015)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(CC1(CC1)C#N)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C16H17ClF3N3O3S/c17-11-1-3-12(4-2-11)27(25,26)23(10-15(9-21)7-8-15)13(14(22)24)5-6-16(18,19)20/h1-4,13H,5-8,10H2,(H2,22,24)/t13-/m1/s1
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n/an/a 9.60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant

J Med Chem 55: 3414-24 (2012)


Article DOI: 10.1021/jm300094u
BindingDB Entry DOI: 10.7270/Q23F4SHS
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50081642
PNG
(CHEMBL3422244)
Show SMILES [H][C@@]12C[C@@H](OC[C@@]1(N=C(N)S[C@@H]2CF)c1ccc(F)cc1F)c1nc(C)co1 |r,t:8|
Show InChI InChI=1S/C18H18F3N3O2S/c1-9-7-25-16(23-9)14-5-12-15(6-19)27-17(22)24-18(12,8-26-14)11-3-2-10(20)4-13(11)21/h2-4,7,12,14-15H,5-6,8H2,1H3,(H2,22,24)/t12-,14+,15+,18+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...

J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50485445
PNG
(CHEMBL2059818)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(CCCCC#N)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C16H19ClF3N3O3S/c17-12-4-6-13(7-5-12)27(25,26)23(11-3-1-2-10-21)14(15(22)24)8-9-16(18,19)20/h4-7,14H,1-3,8-9,11H2,(H2,22,24)/t14-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant

J Med Chem 55: 3414-24 (2012)


Article DOI: 10.1021/jm300094u
BindingDB Entry DOI: 10.7270/Q23F4SHS
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50484464
PNG
(CHEMBL1916330)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCOC1)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C16H20ClF3N2O4S/c17-12-1-3-13(4-2-12)27(24,25)22(9-11-6-8-26-10-11)14(15(21)23)5-7-16(18,19)20/h1-4,11,14H,5-10H2,(H2,21,23)/t11-,14+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 pro...

J Med Chem 54: 7772-83 (2011)


Article DOI: 10.1021/jm200893p
BindingDB Entry DOI: 10.7270/Q2JW8HQ6
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50484454
PNG
(CHEMBL1916334)
Show SMILES C[C@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1 |r|
Show InChI InChI=1S/C16H20ClF3N2O4S/c1-10-8-12(26-10)9-22(14(15(21)23)6-7-16(18,19)20)27(24,25)13-4-2-11(17)3-5-13/h2-5,10,12,14H,6-9H2,1H3,(H2,21,23)/t10-,12-,14+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 pro...

J Med Chem 54: 7772-83 (2011)


Article DOI: 10.1021/jm200893p
BindingDB Entry DOI: 10.7270/Q2JW8HQ6
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50485433
PNG
(CHEMBL2059018)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(CCCc1ncon1)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C16H18ClF3N4O4S/c17-11-3-5-12(6-4-11)29(26,27)24(9-1-2-14-22-10-28-23-14)13(15(21)25)7-8-16(18,19)20/h3-6,10,13H,1-2,7-9H2,(H2,21,25)/t13-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant

J Med Chem 55: 3414-24 (2012)


Article DOI: 10.1021/jm300094u
BindingDB Entry DOI: 10.7270/Q23F4SHS
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50485440
PNG
(CHEMBL2059020)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1C[C@H](C1)c1ncon1)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:12.11,14.16,wD:3.3,(30.85,-51.97,;29.51,-51.2,;28.18,-51.97,;29.51,-49.66,;30.84,-48.89,;32.18,-49.66,;33.51,-48.89,;34.84,-49.65,;33.51,-47.35,;34.84,-48.11,;28.14,-48.89,;26.81,-49.67,;25.47,-48.91,;23.93,-48.92,;23.93,-47.38,;25.47,-47.38,;22.84,-46.29,;21.31,-46.53,;20.61,-45.16,;21.7,-44.07,;23.07,-44.77,;28.14,-47.34,;27.37,-46,;26.6,-47.33,;29.47,-46.58,;29.5,-45.04,;30.85,-44.29,;32.17,-45.08,;33.51,-44.33,;32.15,-46.62,;30.8,-47.38,)|
Show InChI InChI=1S/C18H20ClF3N4O4S/c19-13-1-3-14(4-2-13)31(28,29)26(15(16(23)27)5-6-18(20,21)22)9-11-7-12(8-11)17-24-10-30-25-17/h1-4,10-12,15H,5-9H2,(H2,23,27)/t11-,12+,15-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant

J Med Chem 55: 3414-24 (2012)


Article DOI: 10.1021/jm300094u
BindingDB Entry DOI: 10.7270/Q23F4SHS
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50484470
PNG
(CHEMBL1916319)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCC1)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C16H20ClF3N2O3S/c17-12-4-6-13(7-5-12)26(24,25)22(10-11-2-1-3-11)14(15(21)23)8-9-16(18,19)20/h4-7,11,14H,1-3,8-10H2,(H2,21,23)/t14-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 pro...

J Med Chem 54: 7772-83 (2011)


Article DOI: 10.1021/jm200893p
BindingDB Entry DOI: 10.7270/Q2JW8HQ6
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50484458
PNG
(CHEMBL1916317)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C18H24ClF3N2O3S/c19-14-6-8-15(9-7-14)28(26,27)24(12-13-4-2-1-3-5-13)16(17(23)25)10-11-18(20,21)22/h6-9,13,16H,1-5,10-12H2,(H2,23,25)/t16-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 pro...

J Med Chem 54: 7772-83 (2011)


Article DOI: 10.1021/jm200893p
BindingDB Entry DOI: 10.7270/Q2JW8HQ6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50259959
PNG
(CHEMBL4062728)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(CNC2(CC2)C(F)F)c(F)cc1F |r,c:6|
Show InChI InChI=1S/C16H19F4N3S/c1-15(4-5-24-14(21)23-15)10-6-9(11(17)7-12(10)18)8-22-16(2-3-16)13(19)20/h6-7,13,22H,2-5,8H2,1H3,(H2,21,23)/t15-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA

J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
BindingDB Entry DOI: 10.7270/Q2154KHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50484475
PNG
(CHEMBL1916329)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCOC1)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C16H20ClF3N2O4S/c17-12-1-3-13(4-2-12)27(24,25)22(9-11-6-8-26-10-11)14(15(21)23)5-7-16(18,19)20/h1-4,11,14H,5-10H2,(H2,21,23)/t11-,14-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 pro...

J Med Chem 54: 7772-83 (2011)


Article DOI: 10.1021/jm200893p
BindingDB Entry DOI: 10.7270/Q2JW8HQ6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50259971
PNG
(CHEMBL4064148)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(CNCC2CC2)c(F)cc1F |r,c:6|
Show InChI InChI=1S/C16H21F2N3S/c1-16(4-5-22-15(19)21-16)12-6-11(13(17)7-14(12)18)9-20-8-10-2-3-10/h6-7,10,20H,2-5,8-9H2,1H3,(H2,19,21)/t16-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA

J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
BindingDB Entry DOI: 10.7270/Q2154KHX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM136574
PNG
(US8865706, 13)
Show SMILES Cc1cc(on1)[C@H]1C[C@H]2[C@@H](CF)SC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:15|
Show InChI InChI=1S/C18H18F3N3O2S/c1-9-4-15(26-24-9)14-6-12-16(7-19)27-17(22)23-18(12,8-25-14)11-3-2-10(20)5-13(11)21/h2-5,12,14,16H,6-8H2,1H3,(H2,22,23)/t12-,14+,16+,18+/m0/s1
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n/an/a 15n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...

J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50485437
PNG
(CHEMBL2059820)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1C[C@H]1C#N)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C16H17ClF3N3O3S/c17-12-1-3-13(4-2-12)27(25,26)23(9-11-7-10(11)8-21)14(15(22)24)5-6-16(18,19)20/h1-4,10-11,14H,5-7,9H2,(H2,22,24)/t10-,11-,14+/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant

J Med Chem 55: 3414-24 (2012)


Article DOI: 10.1021/jm300094u
BindingDB Entry DOI: 10.7270/Q23F4SHS
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50484466
PNG
(CHEMBL1916332)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCO1)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C15H18ClF3N2O4S/c16-10-1-3-12(4-2-10)26(23,24)21(9-11-6-8-25-11)13(14(20)22)5-7-15(17,18)19/h1-4,11,13H,5-9H2,(H2,20,22)/t11-,13-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 pro...

J Med Chem 54: 7772-83 (2011)


Article DOI: 10.1021/jm200893p
BindingDB Entry DOI: 10.7270/Q2JW8HQ6
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50485439
PNG
(CHEMBL2059012)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1C[C@@H](C1)C#N)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:12.11,wD:3.3,14.16,(30.15,-23.84,;28.82,-23.07,;27.49,-23.84,;28.82,-21.53,;30.15,-20.76,;31.48,-21.52,;32.82,-20.75,;34.15,-21.52,;32.81,-19.21,;34.14,-19.97,;27.45,-20.76,;26.12,-21.53,;24.77,-20.78,;23.24,-20.79,;23.24,-19.25,;24.78,-19.25,;22.15,-18.16,;21.06,-17.08,;27.45,-19.2,;26.68,-17.87,;25.91,-19.2,;28.78,-18.45,;28.81,-16.91,;30.16,-16.16,;31.48,-16.95,;32.82,-16.2,;31.46,-18.49,;30.11,-19.25,)|
Show InChI InChI=1S/C17H19ClF3N3O3S/c18-13-1-3-14(4-2-13)28(26,27)24(10-12-7-11(8-12)9-22)15(16(23)25)5-6-17(19,20)21/h1-4,11-12,15H,5-8,10H2,(H2,23,25)/t11-,12-,15-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant

J Med Chem 55: 3414-24 (2012)


Article DOI: 10.1021/jm300094u
BindingDB Entry DOI: 10.7270/Q23F4SHS
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50484473
PNG
(CHEMBL1916333)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(CC1COC1)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C15H18ClF3N2O4S/c16-11-1-3-12(4-2-11)26(23,24)21(7-10-8-25-9-10)13(14(20)22)5-6-15(17,18)19/h1-4,10,13H,5-9H2,(H2,20,22)/t13-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 pro...

J Med Chem 54: 7772-83 (2011)


Article DOI: 10.1021/jm200893p
BindingDB Entry DOI: 10.7270/Q2JW8HQ6
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50484468
PNG
(CHEMBL1916337)
Show SMILES CC1(C)C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1 |r|
Show InChI InChI=1S/C17H22ClF3N2O4S/c1-16(2)9-12(27-16)10-23(14(15(22)24)7-8-17(19,20)21)28(25,26)13-5-3-11(18)4-6-13/h3-6,12,14H,7-10H2,1-2H3,(H2,22,24)/t12-,14+/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 pro...

J Med Chem 54: 7772-83 (2011)


Article DOI: 10.1021/jm200893p
BindingDB Entry DOI: 10.7270/Q2JW8HQ6
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50484459
PNG
(CHEMBL1916318)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCCC1)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C17H22ClF3N2O3S/c18-13-5-7-14(8-6-13)27(25,26)23(11-12-3-1-2-4-12)15(16(22)24)9-10-17(19,20)21/h5-8,12,15H,1-4,9-11H2,(H2,22,24)/t15-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 pro...

J Med Chem 54: 7772-83 (2011)


Article DOI: 10.1021/jm200893p
BindingDB Entry DOI: 10.7270/Q2JW8HQ6
More data for this
Ligand-Target Pair
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