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PubMed code 26378740

Compile data set for download or QSAR
Found 37 hits of Enzyme Inhibition Constant Data   
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))		BDBM50131808
PNG
(CHEMBL3634341)
Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)CO[C@@H]1F |r,t:22|
Show InChI InChI=1S/C18H17ClF2N4O2/c1-9-5-10(19)7-23-15(9)16(26)24-11-3-4-13(20)12(6-11)18(2)17(21)27-8-14(22)25-18/h3-7,17H,8H2,1-2H3,(H2,22,25)(H,24,26)/t17-,18+/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandw...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131774
PNG
(CHEMBL2403769)
Show SMILES C[C@]1(COCC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6|
Show InChI InChI=1S/C17H16ClFN4O2/c1-17(9-25-8-15(20)23-17)12-6-11(3-4-13(12)19)22-16(24)14-5-2-10(18)7-21-14/h2-7H,8-9H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1
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n/an/a 4.10n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandw...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Mus musculus (Mouse))		BDBM50131773
PNG
(CHEMBL3634123)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)COCC(N)=N1 |r,c:26|
Show InChI InChI=1S/C17H18FN5O3/c1-17(9-26-8-14(19)23-17)11-5-10(3-4-12(11)18)22-16(24)13-6-21-15(25-2)7-20-13/h3-7H,8-9H2,1-2H3,(H2,19,23)(H,22,24)/t17-/m0/s1
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n/an/a 4.30n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in mouse Neuro-2a cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by san...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Mus musculus (Mouse))		BDBM50131774
PNG
(CHEMBL2403769)
Show SMILES C[C@]1(COCC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6|
Show InChI InChI=1S/C17H16ClFN4O2/c1-17(9-25-8-15(20)23-17)12-6-11(3-4-13(12)19)22-16(24)14-5-2-10(18)7-21-14/h2-7H,8-9H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in mouse Neuro-2a cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by san...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131807
PNG
(CHEMBL3634340)
Show SMILES C[C@@]1(N=C(N)CO[C@@H]1F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:2|
Show InChI InChI=1S/C17H15ClF2N4O2/c1-17(16(20)26-8-14(21)24-17)11-6-10(3-4-12(11)19)23-15(25)13-5-2-9(18)7-22-13/h2-7,16H,8H2,1H3,(H2,21,24)(H,23,25)/t16-,17+/m0/s1
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n/an/a 5.20n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandw...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131773
PNG
(CHEMBL3634123)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)COCC(N)=N1 |r,c:26|
Show InChI InChI=1S/C17H18FN5O3/c1-17(9-26-8-14(19)23-17)11-5-10(3-4-12(11)18)22-16(24)13-6-21-15(25-2)7-20-13/h3-7H,8-9H2,1-2H3,(H2,19,23)(H,22,24)/t17-/m0/s1
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n/an/a 5.40n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandw...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131808
PNG
(CHEMBL3634341)
Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)CO[C@@H]1F |r,t:22|
Show InChI InChI=1S/C18H17ClF2N4O2/c1-9-5-10(19)7-23-15(9)16(26)24-11-3-4-13(20)12(6-11)18(2)17(21)27-8-14(22)25-18/h3-7,17H,8H2,1-2H3,(H2,22,25)(H,24,26)/t17-,18+/m0/s1
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n/an/a 6.90n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131807
PNG
(CHEMBL3634340)
Show SMILES C[C@@]1(N=C(N)CO[C@@H]1F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:2|
Show InChI InChI=1S/C17H15ClF2N4O2/c1-17(16(20)26-8-14(21)24-17)11-6-10(3-4-12(11)19)23-15(25)13-5-2-9(18)7-22-13/h2-7,16H,8H2,1H3,(H2,21,24)(H,23,25)/t16-,17+/m0/s1
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n/an/a 7.40n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Mus musculus (Mouse))		BDBM50131775
PNG
(CHEMBL3634122)
Show SMILES C[C@]1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Cl)cn2)c1 |r,c:6|
Show InChI InChI=1S/C17H17ClN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1
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n/an/a 7.40n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in mouse Neuro-2a cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by san...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131809
PNG
(CHEMBL3634342)
Show SMILES C[C@@]1(N=C(N)CO[C@@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:2|
Show InChI InChI=1S/C18H15F2N5O2/c1-18(17(20)27-9-15(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,17H,9H2,1H3,(H2,22,25)(H,24,26)/t17-,18+/m0/s1
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n/an/a 7.60n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131809
PNG
(CHEMBL3634342)
Show SMILES C[C@@]1(N=C(N)CO[C@@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:2|
Show InChI InChI=1S/C18H15F2N5O2/c1-18(17(20)27-9-15(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,17H,9H2,1H3,(H2,22,25)(H,24,26)/t17-,18+/m0/s1
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n/an/a 8.10n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandw...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131775
PNG
(CHEMBL3634122)
Show SMILES C[C@]1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Cl)cn2)c1 |r,c:6|
Show InChI InChI=1S/C17H17ClN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1
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n/an/a 9.10n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandw...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131799
PNG
(CHEMBL3634125)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)CO[C@@H]1F |r,t:22|
Show InChI InChI=1S/C17H17F2N5O3/c1-17(16(19)27-8-13(20)24-17)10-5-9(3-4-11(10)18)23-15(25)12-6-22-14(26-2)7-21-12/h3-7,16H,8H2,1-2H3,(H2,20,24)(H,23,25)/t16-,17+/m0/s1
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n/an/a 9.10n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandw...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131799
PNG
(CHEMBL3634125)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)CO[C@@H]1F |r,t:22|
Show InChI InChI=1S/C17H17F2N5O3/c1-17(16(19)27-8-13(20)24-17)10-5-9(3-4-11(10)18)23-15(25)12-6-22-14(26-2)7-21-12/h3-7,16H,8H2,1-2H3,(H2,20,24)(H,23,25)/t16-,17+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131802
PNG
(CHEMBL3634128)
Show SMILES C[C@@]1(N=C(N)CO[C@H]1C(F)(F)F)c1cc(NC(=O)c2cnc(Cl)cn2)ccc1F |r,t:2|
Show InChI InChI=1S/C17H14ClF4N5O2/c1-16(15(17(20,21)22)29-7-13(23)27-16)9-4-8(2-3-10(9)19)26-14(28)11-5-25-12(18)6-24-11/h2-6,15H,7H2,1H3,(H2,23,27)(H,26,28)/t15-,16-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandw...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131803
PNG
(CHEMBL3634129)
Show SMILES C[C@@]1(N=C(N)CO[C@@H]1C(F)(F)F)c1cc(NC(=O)c2cnc(Cl)cn2)ccc1F |r,t:2|
Show InChI InChI=1S/C17H14ClF4N5O2/c1-16(15(17(20,21)22)29-7-13(23)27-16)9-4-8(2-3-10(9)19)26-14(28)11-5-25-12(18)6-24-11/h2-6,15H,7H2,1H3,(H2,23,27)(H,26,28)/t15-,16+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandw...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131800
PNG
(CHEMBL3634126)
Show SMILES C[C@@]1(N=C(N)CO[C@@]1(F)C(F)(F)F)c1cc(NC(=O)c2cnc(Cl)cn2)ccc1F |r,t:2|
Show InChI InChI=1S/C17H13ClF5N5O2/c1-15(16(20,17(21,22)23)30-7-13(24)28-15)9-4-8(2-3-10(9)19)27-14(29)11-5-26-12(18)6-25-11/h2-6H,7H2,1H3,(H2,24,28)(H,27,29)/t15-,16-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131774
PNG
(CHEMBL2403769)
Show SMILES C[C@]1(COCC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6|
Show InChI InChI=1S/C17H16ClFN4O2/c1-17(9-25-8-15(20)23-17)12-6-11(3-4-13(12)19)22-16(24)14-5-2-10(18)7-21-14/h2-7H,8-9H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1
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Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131802
PNG
(CHEMBL3634128)
Show SMILES C[C@@]1(N=C(N)CO[C@H]1C(F)(F)F)c1cc(NC(=O)c2cnc(Cl)cn2)ccc1F |r,t:2|
Show InChI InChI=1S/C17H14ClF4N5O2/c1-16(15(17(20,21)22)29-7-13(23)27-16)9-4-8(2-3-10(9)19)26-14(28)11-5-25-12(18)6-24-11/h2-6,15H,7H2,1H3,(H2,23,27)(H,26,28)/t15-,16-/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131800
PNG
(CHEMBL3634126)
Show SMILES C[C@@]1(N=C(N)CO[C@@]1(F)C(F)(F)F)c1cc(NC(=O)c2cnc(Cl)cn2)ccc1F |r,t:2|
Show InChI InChI=1S/C17H13ClF5N5O2/c1-15(16(20,17(21,22)23)30-7-13(24)28-15)9-4-8(2-3-10(9)19)27-14(29)11-5-26-12(18)6-25-11/h2-6H,7H2,1H3,(H2,24,28)(H,27,29)/t15-,16-/m1/s1
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n/an/a 34n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandw...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131775
PNG
(CHEMBL3634122)
Show SMILES C[C@]1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Cl)cn2)c1 |r,c:6|
Show InChI InChI=1S/C17H17ClN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1
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n/an/a 44n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131773
PNG
(CHEMBL3634123)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)COCC(N)=N1 |r,c:26|
Show InChI InChI=1S/C17H18FN5O3/c1-17(9-26-8-14(19)23-17)11-5-10(3-4-12(11)18)22-16(24)13-6-21-15(25-2)7-20-13/h3-7H,8-9H2,1-2H3,(H2,19,23)(H,22,24)/t17-/m0/s1
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n/an/a 44n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131804
PNG
(CHEMBL3634130)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)CO[C@@H]1F)C1CC1 |r,t:21|
Show InChI InChI=1S/C19H19F2N5O3/c1-28-16-8-23-14(7-24-16)17(27)25-11-4-5-13(20)12(6-11)19(10-2-3-10)18(21)29-9-15(22)26-19/h4-8,10,18H,2-3,9H2,1H3,(H2,22,26)(H,25,27)/t18-,19+/m0/s1
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n/an/a 66n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131805
PNG
(CHEMBL3634338)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccnc(c1)[C@@]1(C)N=C(N)CO[C@@H]1F |r,t:21|
Show InChI InChI=1S/C16H17FN6O3/c1-16(15(17)26-8-12(18)23-16)11-5-9(3-4-19-11)22-14(24)10-6-21-13(25-2)7-20-10/h3-7,15H,8H2,1-2H3,(H2,18,23)(H,19,22,24)/t15-,16+/m0/s1
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n/an/a 74n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131776
PNG
(CHEMBL3634124)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)CO[C@H]1F |r,t:22|
Show InChI InChI=1S/C17H17F2N5O3/c1-17(16(19)27-8-13(20)24-17)10-5-9(3-4-11(10)18)23-15(25)12-6-22-14(26-2)7-21-12/h3-7,16H,8H2,1-2H3,(H2,20,24)(H,23,25)/t16-,17-/m1/s1
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n/an/a 93n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandw...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131776
PNG
(CHEMBL3634124)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)CO[C@H]1F |r,t:22|
Show InChI InChI=1S/C17H17F2N5O3/c1-17(16(19)27-8-13(20)24-17)10-5-9(3-4-11(10)18)23-15(25)12-6-22-14(26-2)7-21-12/h3-7,16H,8H2,1-2H3,(H2,20,24)(H,23,25)/t16-,17-/m1/s1
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n/an/a 102n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131803
PNG
(CHEMBL3634129)
Show SMILES C[C@@]1(N=C(N)CO[C@@H]1C(F)(F)F)c1cc(NC(=O)c2cnc(Cl)cn2)ccc1F |r,t:2|
Show InChI InChI=1S/C17H14ClF4N5O2/c1-16(15(17(20,21)22)29-7-13(23)27-16)9-4-8(2-3-10(9)19)26-14(28)11-5-25-12(18)6-24-11/h2-6,15H,7H2,1H3,(H2,23,27)(H,26,28)/t15-,16+/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131805
PNG
(CHEMBL3634338)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccnc(c1)[C@@]1(C)N=C(N)CO[C@@H]1F |r,t:21|
Show InChI InChI=1S/C16H17FN6O3/c1-16(15(17)26-8-12(18)23-16)11-5-9(3-4-19-11)22-14(24)10-6-21-13(25-2)7-20-10/h3-7,15H,8H2,1-2H3,(H2,18,23)(H,19,22,24)/t15-,16+/m0/s1
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n/an/a 257n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandw...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131801
PNG
(CHEMBL3634127)
Show SMILES C[C@@]1(N=C(N)CO[C@]1(F)C(F)(F)F)c1cc(NC(=O)c2cnc(Cl)cn2)ccc1F |r,t:2|
Show InChI InChI=1S/C17H13ClF5N5O2/c1-15(16(20,17(21,22)23)30-7-13(24)28-15)9-4-8(2-3-10(9)19)27-14(29)11-5-26-12(18)6-25-11/h2-6H,7H2,1H3,(H2,24,28)(H,27,29)/t15-,16+/m1/s1
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Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131801
PNG
(CHEMBL3634127)
Show SMILES C[C@@]1(N=C(N)CO[C@]1(F)C(F)(F)F)c1cc(NC(=O)c2cnc(Cl)cn2)ccc1F |r,t:2|
Show InChI InChI=1S/C17H13ClF5N5O2/c1-15(16(20,17(21,22)23)30-7-13(24)28-15)9-4-8(2-3-10(9)19)27-14(29)11-5-26-12(18)6-25-11/h2-6H,7H2,1H3,(H2,24,28)(H,27,29)/t15-,16+/m1/s1
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Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandw...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50131799
PNG
(CHEMBL3634125)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)CO[C@@H]1F |r,t:22|
Show InChI InChI=1S/C17H17F2N5O3/c1-17(16(19)27-8-13(20)24-17)10-5-9(3-4-11(10)18)23-15(25)12-6-22-14(26-2)7-21-12/h3-7,16H,8H2,1-2H3,(H2,20,24)(H,23,25)/t16-,17+/m0/s1
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n/an/a 600n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 by fluorescence assay

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131804
PNG
(CHEMBL3634130)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)CO[C@@H]1F)C1CC1 |r,t:21|
Show InChI InChI=1S/C19H19F2N5O3/c1-28-16-8-23-14(7-24-16)17(27)25-11-4-5-13(20)12(6-11)19(10-2-3-10)18(21)29-9-15(22)26-19/h4-8,10,18H,2-3,9H2,1H3,(H2,22,26)(H,25,27)/t18-,19+/m0/s1
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n/an/a 603n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandw...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131806
PNG
(CHEMBL3634339)
Show SMILES COc1cnc(cn1)C(=O)Nc1cc(ccn1)[C@@]1(C)N=C(N)CO[C@@H]1F |r,t:21|
Show InChI InChI=1S/C16H17FN6O3/c1-16(15(17)26-8-11(18)23-16)9-3-4-19-12(5-9)22-14(24)10-6-21-13(25-2)7-20-10/h3-7,15H,8H2,1-2H3,(H2,18,23)(H,19,22,24)/t15-,16+/m0/s1
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n/an/a 1.45E+3n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandw...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131806
PNG
(CHEMBL3634339)
Show SMILES COc1cnc(cn1)C(=O)Nc1cc(ccn1)[C@@]1(C)N=C(N)CO[C@@H]1F |r,t:21|
Show InChI InChI=1S/C16H17FN6O3/c1-16(15(17)26-8-11(18)23-16)9-3-4-19-12(5-9)22-14(24)10-6-21-13(25-2)7-20-10/h3-7,15H,8H2,1-2H3,(H2,18,23)(H,19,22,24)/t15-,16+/m0/s1
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n/an/a 3.47E+3n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50131809
PNG
(CHEMBL3634342)
Show SMILES C[C@@]1(N=C(N)CO[C@@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:2|
Show InChI InChI=1S/C18H15F2N5O2/c1-18(17(20)27-9-15(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,17H,9H2,1H3,(H2,22,25)(H,24,26)/t17-,18+/m0/s1
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n/an/a 4.30E+3n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 by fluorescence assay

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50131808
PNG
(CHEMBL3634341)
Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)CO[C@@H]1F |r,t:22|
Show InChI InChI=1S/C18H17ClF2N4O2/c1-9-5-10(19)7-23-15(9)16(26)24-11-3-4-13(20)12(6-11)18(2)17(21)27-8-14(22)25-18/h3-7,17H,8H2,1-2H3,(H2,22,25)(H,24,26)/t17-,18+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 by fluorescence assay

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50131807
PNG
(CHEMBL3634340)
Show SMILES C[C@@]1(N=C(N)CO[C@@H]1F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:2|
Show InChI InChI=1S/C17H15ClF2N4O2/c1-17(16(20)26-8-14(21)24-17)11-6-10(3-4-12(11)19)23-15(25)13-5-2-9(18)7-22-13/h2-7,16H,8H2,1H3,(H2,21,24)(H,23,25)/t16-,17+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 by fluorescence assay

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%