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Compile Data Set for Download or QSAR

Found 228 hits with Last Name = 'ambroise' and Initial = 'c'   
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
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50581623
PNG
(CHEMBL5088467)
Show SMILES Cc1cnc2c(cnn2c1)-c1ccc(cc1F)C(=O)N([C@@H]1CCCNC1)c1ncccc1C |r|
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 400n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at muscarinic M1 receptor (unknown origin) expressed in cells assessed as change in fluorescence measured after 24 hrs by FLIPR a...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00396
BindingDB Entry DOI: 10.7270/Q2XD15JR
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50581623
PNG
(CHEMBL5088467)
Show SMILES Cc1cnc2c(cnn2c1)-c1ccc(cc1F)C(=O)N([C@@H]1CCCNC1)c1ncccc1C |r|
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 7.20E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-dofetilide from human ERG

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00396
BindingDB Entry DOI: 10.7270/Q2XD15JR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM223332
PNG
(US9315520, 19 | US9605007, Example 19 | US9744173,...)
Show SMILES COc1ccc(nc1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2 |r,c:29|
Show InChI InChI=1S/C18H21N5O3S2/c1-10-5-11-7-28-17(19)23-18(11,9-26-10)16-22-14(8-27-16)21-15(24)13-4-3-12(25-2)6-20-13/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H2,19,23)(H,21,24)/t10-,11-,18-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50452875
PNG
(CHEMBL4212046)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1ncc(s1)C(=O)Nc1cccc(OC)n1 |r,c:5|
Show InChI InChI=1S/C18H21N5O3S2/c1-10-6-11-8-27-17(19)23-18(11,9-26-10)16-20-7-12(28-16)15(24)22-13-4-3-5-14(21-13)25-2/h3-5,7,10-11H,6,8-9H2,1-2H3,(H2,19,23)(H,21,22,24)/t10-,11-,18-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50452884
PNG
(CHEMBL4217023)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1nc(NC(=O)c2ccc(OC)cc2)cs1 |r,c:5|
Show InChI InChI=1S/C19H22N4O3S2/c1-11-7-13-8-28-18(20)23-19(13,10-26-11)17-22-15(9-27-17)21-16(24)12-3-5-14(25-2)6-4-12/h3-6,9,11,13H,7-8,10H2,1-2H3,(H2,20,23)(H,21,24)/t11-,13-,19-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50452883
PNG
(CHEMBL4203860)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1ncc(s1)C(=O)Nc1cccc(OC)c1 |r,c:5|
Show InChI InChI=1S/C19H22N4O3S2/c1-11-6-12-9-27-18(20)23-19(12,10-26-11)17-21-8-15(28-17)16(24)22-13-4-3-5-14(7-13)25-2/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H2,20,23)(H,22,24)/t11-,12-,19-/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM47353
PNG
(BDBM143220 | US9029362, 173 | US9687494, 25)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r|
Show InChI InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
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n/an/a 0.380n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE2

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM143218
PNG
(US8940748, 34 | US9029362, 34 | US9687494, 34)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r|
Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50452874
PNG
(CHEMBL4217620)
Show SMILES CO[C@H]1CC[C@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wU:13.15,5.4,wD:2.1,c:20,t:16,(42.8,-16.77,;41.71,-15.68,;40.22,-16.08,;39.13,-14.99,;37.64,-15.39,;37.25,-16.87,;37.1,-18.41,;35.59,-18.75,;34.81,-20.09,;33.28,-20.09,;32.51,-18.75,;33.27,-17.42,;34.81,-17.41,;35.84,-16.25,;34.46,-15.55,;34.7,-14.03,;33.6,-12.94,;36.22,-13.78,;36.92,-12.4,;36.93,-15.15,;30.97,-18.75,;30.21,-17.42,;28.66,-17.43,;27.9,-18.76,;28.67,-20.08,;30.21,-20.08,;27.9,-21.41,;27.12,-22.74,;26.34,-24.06,;38.34,-17.96,;39.82,-17.56,)|
Show InChI InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25+,26-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM312938
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6-tetra...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccn(n2)C(F)F)cs1 |c:7|
Show InChI InChI=1S/C16H18F2N6O2S2/c1-8-4-9-5-28-15(19)22-16(9,7-26-8)13-21-11(6-27-13)20-12(25)10-2-3-24(23-10)14(17)18/h2-3,6,8-9,14H,4-5,7H2,1H3,(H2,19,22)(H,20,25)/t8-,9-,16-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM143218
PNG
(US8940748, 34 | US9029362, 34 | US9687494, 34)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r|
Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50452874
PNG
(CHEMBL4217620)
Show SMILES CO[C@H]1CC[C@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wU:13.15,5.4,wD:2.1,c:20,t:16,(42.8,-16.77,;41.71,-15.68,;40.22,-16.08,;39.13,-14.99,;37.64,-15.39,;37.25,-16.87,;37.1,-18.41,;35.59,-18.75,;34.81,-20.09,;33.28,-20.09,;32.51,-18.75,;33.27,-17.42,;34.81,-17.41,;35.84,-16.25,;34.46,-15.55,;34.7,-14.03,;33.6,-12.94,;36.22,-13.78,;36.92,-12.4,;36.93,-15.15,;30.97,-18.75,;30.21,-17.42,;28.66,-17.43,;27.9,-18.76,;28.67,-20.08,;30.21,-20.08,;27.9,-21.41,;27.12,-22.74,;26.34,-24.06,;38.34,-17.96,;39.82,-17.56,)|
Show InChI InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25+,26-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE2

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM47353
PNG
(BDBM143220 | US9029362, 173 | US9687494, 25)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r|
Show InChI InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM143218
PNG
(US8940748, 34 | US9029362, 34 | US9687494, 34)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r|
Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
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n/an/a<2.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM223400
PNG
(US9315520, 45 | US9315520, Example 45 | US9605007,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(OC(F)F)cc2C)cs1 |r,c:7|
Show InChI InChI=1S/C19H21F2N5O3S2/c1-9-3-12(29-17(20)21)5-23-14(9)15(27)24-13-7-30-16(25-13)19-8-28-10(2)4-11(19)6-31-18(22)26-19/h3,5,7,10-11,17H,4,6,8H2,1-2H3,(H2,22,26)(H,24,27)/t10-,11-,19-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM143218
PNG
(US8940748, 34 | US9029362, 34 | US9687494, 34)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r|
Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-PF-6475886 from recombinant human full length Myc-DDK-tagged BACE2 expressed in HEK293 cell membranes after 30 mins by parallel ...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM223396
PNG
(US9315520, 7 | US9315520, Example 7 | US9605007, E...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(Cl)cn2)cs1 |r,c:7|
Show InChI InChI=1S/C17H18ClN5O2S2/c1-9-4-10-6-27-16(19)23-17(10,8-25-9)15-22-13(7-26-15)21-14(24)12-3-2-11(18)5-20-12/h2-3,5,7,9-10H,4,6,8H2,1H3,(H2,19,23)(H,21,24)/t9-,10-,17-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM312940
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6-tetra...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(cn2)C#N)cs1 |c:7|
Show InChI InChI=1S/C18H18N6O2S2/c1-10-4-12-7-28-17(20)24-18(12,9-26-10)16-23-14(8-27-16)22-15(25)13-3-2-11(5-19)6-21-13/h2-3,6,8,10,12H,4,7,9H2,1H3,(H2,20,24)(H,22,25)/t10-,12-,18-/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM312938
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6-tetra...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccn(n2)C(F)F)cs1 |c:7|
Show InChI InChI=1S/C16H18F2N6O2S2/c1-8-4-9-5-28-15(19)22-16(9,7-26-8)13-21-11(6-27-13)20-12(25)10-2-3-24(23-10)14(17)18/h2-3,6,8-9,14H,4-5,7H2,1H3,(H2,19,22)(H,20,25)/t8-,9-,16-/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM143218
PNG
(US8940748, 34 | US9029362, 34 | US9687494, 34)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r|
Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM223330
PNG
(US9315520, 17 | US9605007, Example 17 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(cn2)C(F)(F)F)cs1 |r,c:7|
Show InChI InChI=1S/C18H18F3N5O2S2/c1-9-4-11-6-30-16(22)26-17(11,8-28-9)15-25-13(7-29-15)24-14(27)12-3-2-10(5-23-12)18(19,20)21/h2-3,5,7,9,11H,4,6,8H2,1H3,(H2,22,26)(H,24,27)/t9-,11-,17-/m0/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 BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50012653
PNG
(CHEMBL3261067)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F)C#N |r,c:26|
Show InChI InChI=1S/C21H19F4N5O2/c1-11-6-12(8-26)9-28-16(11)17(31)29-13-4-5-15(22)14(7-13)19(2)10-32-20(3,18(27)30-19)21(23,24)25/h4-7,9H,10H2,1-3H3,(H2,27,30)(H,29,31)/t19-,20+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM223395
PNG
(US9315520, 1 | US9315520, Comparator 1 | US9315520...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(OC(F)F)cn2)cs1 |r,c:7|
Show InChI InChI=1S/C18H19F2N5O3S2/c1-9-4-10-6-30-17(21)25-18(10,8-27-9)15-24-13(7-29-15)23-14(26)12-3-2-11(5-22-12)28-16(19)20/h2-3,5,7,9-10,16H,4,6,8H2,1H3,(H2,21,25)(H,23,26)/t9-,10-,18-/m0/s1
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n/an/a 5.10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50012653
PNG
(CHEMBL3261067)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F)C#N |r,c:26|
Show InChI InChI=1S/C21H19F4N5O2/c1-11-6-12(8-26)9-28-16(11)17(31)29-13-4-5-15(22)14(7-13)19(2)10-32-20(3,18(27)30-19)21(23,24)25/h4-7,9H,10H2,1-3H3,(H2,27,30)(H,29,31)/t19-,20+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE2

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM143218
PNG
(US8940748, 34 | US9029362, 34 | US9687494, 34)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r|
Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
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n/an/a 6.40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-PF-6475886 from recombinant human full length FL-tagged BACE1 expressed in HEK293 cell membranes after 30 mins by parallel scint...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM312934
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6-tetra...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnc(OC(F)F)cn2)cs1 |c:7|
Show InChI InChI=1S/C17H18F2N6O3S2/c1-8-2-9-5-30-16(20)25-17(9,7-27-8)14-24-11(6-29-14)23-13(26)10-3-22-12(4-21-10)28-15(18)19/h3-4,6,8-9,15H,2,5,7H2,1H3,(H2,20,25)(H,23,26)/t8-,9-,17-/m0/s1
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n/an/a 7.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM223395
PNG
(US9315520, 1 | US9315520, Comparator 1 | US9315520...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(OC(F)F)cn2)cs1 |r,c:7|
Show InChI InChI=1S/C18H19F2N5O3S2/c1-9-4-10-6-30-17(21)25-18(10,8-27-9)15-24-13(7-29-15)23-14(26)12-3-2-11(5-22-12)28-16(19)20/h2-3,5,7,9-10,16H,4,6,8H2,1H3,(H2,21,25)(H,23,26)/t9-,10-,18-/m0/s1
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n/an/a 7.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-PF-6475886 from recombinant human full length FL-tagged BACE1 expressed in HEK293 cell membranes after 30 mins by parallel scint...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM223396
PNG
(US9315520, 7 | US9315520, Example 7 | US9605007, E...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(Cl)cn2)cs1 |r,c:7|
Show InChI InChI=1S/C17H18ClN5O2S2/c1-9-4-10-6-27-16(19)23-17(10,8-25-9)15-22-13(7-26-15)21-14(24)12-3-2-11(18)5-20-12/h2-3,5,7,9-10H,4,6,8H2,1H3,(H2,19,23)(H,21,24)/t9-,10-,17-/m0/s1
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n/an/a 8.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-PF-6475886 from recombinant human full length FL-tagged BACE1 expressed in HEK293 cell membranes after 30 mins by parallel scint...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM223400
PNG
(US9315520, 45 | US9315520, Example 45 | US9605007,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(OC(F)F)cc2C)cs1 |r,c:7|
Show InChI InChI=1S/C19H21F2N5O3S2/c1-9-3-12(29-17(20)21)5-23-14(9)15(27)24-13-7-30-16(25-13)19-8-28-10(2)4-11(19)6-31-18(22)26-19/h3,5,7,10-11,17H,4,6,8H2,1-2H3,(H2,22,26)(H,24,27)/t10-,11-,19-/m0/s1
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n/an/a 8.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-PF-6475886 from recombinant human full length FL-tagged BACE1 expressed in HEK293 cell membranes after 30 mins by parallel scint...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM312938
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6-tetra...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccn(n2)C(F)F)cs1 |c:7|
Show InChI InChI=1S/C16H18F2N6O2S2/c1-8-4-9-5-28-15(19)22-16(9,7-26-8)13-21-11(6-27-13)20-12(25)10-2-3-24(23-10)14(17)18/h2-3,6,8-9,14H,4-5,7H2,1H3,(H2,19,22)(H,20,25)/t8-,9-,16-/m0/s1
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n/an/a 9.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50452877
PNG
(CHEMBL4205912)
Show SMILES [H][C@@]12CCC[C@@]1(N=C(N)SC2)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:7|
Show InChI InChI=1S/C19H18F2N4OS/c20-12-3-6-16(23-9-12)17(26)24-13-4-5-15(21)14(8-13)19-7-1-2-11(19)10-27-18(22)25-19/h3-6,8-9,11H,1-2,7,10H2,(H2,22,25)(H,24,26)/t11-,19-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE2

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM223333
PNG
(US9315520, 20 | US9605007, Example 20 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(OC(F)(F)F)cn2)cs1 |r,c:7|
Show InChI InChI=1S/C18H18F3N5O3S2/c1-9-4-10-6-31-16(22)26-17(10,8-28-9)15-25-13(7-30-15)24-14(27)12-3-2-11(5-23-12)29-18(19,20)21/h2-3,5,7,9-10H,4,6,8H2,1H3,(H2,22,26)(H,24,27)/t9-,10-,17-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50452877
PNG
(CHEMBL4205912)
Show SMILES [H][C@@]12CCC[C@@]1(N=C(N)SC2)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:7|
Show InChI InChI=1S/C19H18F2N4OS/c20-12-3-6-16(23-9-12)17(26)24-13-4-5-15(21)14(8-13)19-7-1-2-11(19)10-27-18(22)25-19/h3-6,8-9,11H,1-2,7,10H2,(H2,22,25)(H,24,26)/t11-,19-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-PF-6475886 from recombinant human full length Myc-DDK-tagged BACE2 expressed in HEK293 cell membranes after 30 mins by parallel ...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM223396
PNG
(US9315520, 7 | US9315520, Example 7 | US9605007, E...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(Cl)cn2)cs1 |r,c:7|
Show InChI InChI=1S/C17H18ClN5O2S2/c1-9-4-10-6-27-16(19)23-17(10,8-25-9)15-22-13(7-26-15)21-14(24)12-3-2-11(18)5-20-12/h2-3,5,7,9-10H,4,6,8H2,1H3,(H2,19,23)(H,21,24)/t9-,10-,17-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-PF-6475886 from recombinant human full length Myc-DDK-tagged BACE2 expressed in HEK293 cell membranes after 30 mins by parallel ...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50452877
PNG
(CHEMBL4205912)
Show SMILES [H][C@@]12CCC[C@@]1(N=C(N)SC2)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:7|
Show InChI InChI=1S/C19H18F2N4OS/c20-12-3-6-16(23-9-12)17(26)24-13-4-5-15(21)14(8-13)19-7-1-2-11(19)10-27-18(22)25-19/h3-6,8-9,11H,1-2,7,10H2,(H2,22,25)(H,24,26)/t11-,19-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM223396
PNG
(US9315520, 7 | US9315520, Example 7 | US9605007, E...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(Cl)cn2)cs1 |r,c:7|
Show InChI InChI=1S/C17H18ClN5O2S2/c1-9-4-10-6-27-16(19)23-17(10,8-25-9)15-22-13(7-26-15)21-14(24)12-3-2-11(18)5-20-12/h2-3,5,7,9-10H,4,6,8H2,1H3,(H2,19,23)(H,21,24)/t9-,10-,17-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM312940
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6-tetra...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(cn2)C#N)cs1 |c:7|
Show InChI InChI=1S/C18H18N6O2S2/c1-10-4-12-7-28-17(20)24-18(12,9-26-10)16-23-14(8-27-16)22-15(25)13-3-2-11(5-19)6-21-13/h2-3,6,8,10,12H,4,7,9H2,1H3,(H2,20,24)(H,22,25)/t10-,12-,18-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM223400
PNG
(US9315520, 45 | US9315520, Example 45 | US9605007,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(OC(F)F)cc2C)cs1 |r,c:7|
Show InChI InChI=1S/C19H21F2N5O3S2/c1-9-3-12(29-17(20)21)5-23-14(9)15(27)24-13-7-30-16(25-13)19-8-28-10(2)4-11(19)6-31-18(22)26-19/h3,5,7,10-11,17H,4,6,8H2,1-2H3,(H2,22,26)(H,24,27)/t10-,11-,19-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM223322
PNG
(US9315520, 9 | US9605007, Example 9 | US9744173, E...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(F)cn2)cs1 |r,c:7|
Show InChI InChI=1S/C17H18FN5O2S2/c1-9-4-10-6-27-16(19)23-17(10,8-25-9)15-22-13(7-26-15)21-14(24)12-3-2-11(18)5-20-12/h2-3,5,7,9-10H,4,6,8H2,1H3,(H2,19,23)(H,21,24)/t9-,10-,17-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50452877
PNG
(CHEMBL4205912)
Show SMILES [H][C@@]12CCC[C@@]1(N=C(N)SC2)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:7|
Show InChI InChI=1S/C19H18F2N4OS/c20-12-3-6-16(23-9-12)17(26)24-13-4-5-15(21)14(8-13)19-7-1-2-11(19)10-27-18(22)25-19/h3-6,8-9,11H,1-2,7,10H2,(H2,22,25)(H,24,26)/t11-,19-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-PF-6475886 from recombinant human full length FL-tagged BACE1 expressed in HEK293 cell membranes after 30 mins by parallel scint...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM223326
PNG
(US9315520, 13 | US9605007, Example 13 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(F)cc2C)cs1 |r,c:7|
Show InChI InChI=1S/C18H20FN5O2S2/c1-9-3-12(19)5-21-14(9)15(25)22-13-7-27-16(23-13)18-8-26-10(2)4-11(18)6-28-17(20)24-18/h3,5,7,10-11H,4,6,8H2,1-2H3,(H2,20,24)(H,22,25)/t10-,11-,18-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM223396
PNG
(US9315520, 7 | US9315520, Example 7 | US9605007, E...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(Cl)cn2)cs1 |r,c:7|
Show InChI InChI=1S/C17H18ClN5O2S2/c1-9-4-10-6-27-16(19)23-17(10,8-25-9)15-22-13(7-26-15)21-14(24)12-3-2-11(18)5-20-12/h2-3,5,7,9-10H,4,6,8H2,1H3,(H2,19,23)(H,21,24)/t9-,10-,17-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM223395
PNG
(US9315520, 1 | US9315520, Comparator 1 | US9315520...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(OC(F)F)cn2)cs1 |r,c:7|
Show InChI InChI=1S/C18H19F2N5O3S2/c1-9-4-10-6-30-17(21)25-18(10,8-27-9)15-24-13(7-29-15)23-14(26)12-3-2-11(5-22-12)28-16(19)20/h2-3,5,7,9-10,16H,4,6,8H2,1H3,(H2,21,25)(H,23,26)/t9-,10-,18-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50452877
PNG
(CHEMBL4205912)
Show SMILES [H][C@@]12CCC[C@@]1(N=C(N)SC2)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:7|
Show InChI InChI=1S/C19H18F2N4OS/c20-12-3-6-16(23-9-12)17(26)24-13-4-5-15(21)14(8-13)19-7-1-2-11(19)10-27-18(22)25-19/h3-6,8-9,11H,1-2,7,10H2,(H2,22,25)(H,24,26)/t11-,19-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Plasminogen activator inhibitor 1


(Homo sapiens (Human))		BDBM50127745
PNG
((E)-3-[3-(4-Chloro-phenoxy)-5,6-bis-(4-phenylsulfa...)
Show SMILES OC(=O)C(=C\c1sc2cc(OCc3ccc(Sc4ccccc4)cc3)c(OCc3ccc(Sc4ccccc4)cc3)cc2c1Oc1ccc(Cl)cc1)\c1ccncc1
Show InChI InChI=1S/C48H34ClNO5S3/c49-35-15-17-36(18-16-35)55-47-42-27-43(53-30-32-11-19-39(20-12-32)56-37-7-3-1-4-8-37)44(54-31-33-13-21-40(22-14-33)57-38-9-5-2-6-10-38)29-45(42)58-46(47)28-41(48(51)52)34-23-25-50-26-24-34/h1-29H,30-31H2,(H,51,52)/b41-28+
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n/an/a 39n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex forma...

Bioorg Med Chem Lett 13: 1705-8 (2003)


BindingDB Entry DOI: 10.7270/Q2J965SB
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50078349
PNG
(CHEMBL3414707 | US9260455, 3)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1S/C14H16F2N2OS/c1-8-4-9-6-20-13(17)18-14(9,7-19-8)11-3-2-10(15)5-12(11)16/h2-3,5,8-9H,4,6-7H2,1H3,(H2,17,18)/t8-,9-,14-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM223326
PNG
(US9315520, 13 | US9605007, Example 13 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(F)cc2C)cs1 |r,c:7|
Show InChI InChI=1S/C18H20FN5O2S2/c1-9-3-12(19)5-21-14(9)15(25)22-13-7-27-16(23-13)18-8-26-10(2)4-11(18)6-28-17(20)24-18/h3,5,7,10-11H,4,6,8H2,1-2H3,(H2,20,24)(H,22,25)/t10-,11-,18-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50452877
PNG
(CHEMBL4205912)
Show SMILES [H][C@@]12CCC[C@@]1(N=C(N)SC2)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:7|
Show InChI InChI=1S/C19H18F2N4OS/c20-12-3-6-16(23-9-12)17(26)24-13-4-5-15(21)14(8-13)19-7-1-2-11(19)10-27-18(22)25-19/h3-6,8-9,11H,1-2,7,10H2,(H2,22,25)(H,24,26)/t11-,19-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50452877
PNG
(CHEMBL4205912)
Show SMILES [H][C@@]12CCC[C@@]1(N=C(N)SC2)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:7|
Show InChI InChI=1S/C19H18F2N4OS/c20-12-3-6-16(23-9-12)17(26)24-13-4-5-15(21)14(8-13)19-7-1-2-11(19)10-27-18(22)25-19/h3-6,8-9,11H,1-2,7,10H2,(H2,22,25)(H,24,26)/t11-,19-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM223323
PNG
(US9315520, 10 | US9605007, Example 10 | US9744173,...)
Show SMILES COc1cnc(cn1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2 |r,c:29|
Show InChI InChI=1S/C17H20N6O3S2/c1-9-3-10-6-28-16(18)23-17(10,8-26-9)15-22-12(7-27-15)21-14(24)11-4-20-13(25-2)5-19-11/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,18,23)(H,21,24)/t9-,10-,17-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
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