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Compile Data Set for Download or QSAR

Found 3049 hits with Last Name = 'butler' and Initial = 'r'   
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))		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))		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
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
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM50250852
PNG
(CHEMBL4078217)
Show SMILES FC(F)(F)C(OC(=O)N1CC(C1)c1ccn(Cc2ccccc2)n1)C(F)(F)F
Show InChI InChI=1S/C17H15F6N3O2/c18-16(19,20)14(17(21,22)23)28-15(27)25-9-12(10-25)13-6-7-26(24-13)8-11-4-2-1-3-5-11/h1-7,12,14H,8-10H2
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n/an/a 0.160n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FAAH using arachidonoyl-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mi...

J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
BindingDB Entry DOI: 10.7270/Q2N300CG
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))		BDBM50250848
PNG
(CHEMBL4059676)
Show SMILES FC(F)(F)C(OC(=O)N1CC(C1)c1ccn(n1)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C16H13F6N3O2/c17-15(18,19)13(16(20,21)22)27-14(26)24-8-10(9-24)12-6-7-25(23-12)11-4-2-1-3-5-11/h1-7,10,13H,8-9H2
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n/an/a 0.180n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MAGL in human brain vascular pericytes after 1 hr by TAMRA azide-based In-gel fluorescence method

J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
BindingDB Entry DOI: 10.7270/Q2N300CG
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))		BDBM50250859
PNG
(CHEMBL4097203)
Show SMILES Fc1ccc(cc1F)-n1ccc(n1)C1CN(C1)C(=O)OC(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C16H11F8N3O2/c17-10-2-1-9(5-11(10)18)27-4-3-12(25-27)8-6-26(7-8)14(28)29-13(15(19,20)21)16(22,23)24/h1-5,8,13H,6-7H2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MAGL in human brain vascular pericytes after 1 hr by TAMRA azide-based In-gel fluorescence method

J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
BindingDB Entry DOI: 10.7270/Q2N300CG
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))		BDBM474403
PNG
(1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(phenylsulfony...)
Show SMILES FC(F)(F)C(OC(=O)N1CCC2(CC1)CN(CCO2)S(=O)(=O)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C18H20F6N2O5S/c19-17(20,21)14(18(22,23)24)31-15(27)25-8-6-16(7-9-25)12-26(10-11-30-16)32(28,29)13-4-2-1-3-5-13/h1-5,14H,6-12H2
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n/an/a 0.259n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
T = 30 minutes.

US Patent US10858373 (2020)


BindingDB Entry DOI: 10.7270/Q2B27ZCK
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))		BDBM50250855
PNG
(CHEMBL4077745)
Show SMILES FC(F)(F)C(OC(=O)N1CC(C1)c1cc(-c2ccccc2)n(n1)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C22H17F6N3O2/c23-21(24,25)19(22(26,27)28)33-20(32)30-12-15(13-30)17-11-18(14-7-3-1-4-8-14)31(29-17)16-9-5-2-6-10-16/h1-11,15,19H,12-13H2
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MAGL in human brain vascular pericytes after 1 hr by TAMRA azide-based In-gel fluorescence method

J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
BindingDB Entry DOI: 10.7270/Q2N300CG
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
Monoglyceride lipase


(Homo sapiens (Human))		BDBM50250850
PNG
(CHEMBL4089505)
Show SMILES FC(F)(F)C(OC(=O)N1CC(C1)c1nc(no1)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C15H11F6N3O3/c16-14(17,18)12(15(19,20)21)26-13(25)24-6-9(7-24)11-22-10(23-27-11)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2
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n/an/a 0.380n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MAGL in human brain vascular pericytes after 1 hr by TAMRA azide-based In-gel fluorescence method

J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
BindingDB Entry DOI: 10.7270/Q2N300CG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Monoglyceride lipase


(Homo sapiens (Human))		BDBM50250852
PNG
(CHEMBL4078217)
Show SMILES FC(F)(F)C(OC(=O)N1CC(C1)c1ccn(Cc2ccccc2)n1)C(F)(F)F
Show InChI InChI=1S/C17H15F6N3O2/c18-16(19,20)14(17(21,22)23)28-15(27)25-9-12(10-25)13-6-7-26(24-13)8-11-4-2-1-3-5-11/h1-7,12,14H,8-10H2
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n/an/a 0.410n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MAGL in human brain vascular pericytes after 1 hr by TAMRA azide-based In-gel fluorescence method

J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
BindingDB Entry DOI: 10.7270/Q2N300CG
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))		BDBM474408
PNG
(1,1,1,3,3,3-Hexafluoropropan-2-yl (3R)-3-[methyl(p...)
Show SMILES CN([C@H]1COC2(C1)CCN(CC2)C(=O)OC(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C19H22F6N2O5S/c1-26(33(29,30)14-5-3-2-4-6-14)13-11-17(31-12-13)7-9-27(10-8-17)16(28)32-15(18(20,21)22)19(23,24)25/h2-6,13,15H,7-12H2,1H3/t13-/m1/s1
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n/an/a 0.470n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
T = 30 minutes.

US Patent US10858373 (2020)


BindingDB Entry DOI: 10.7270/Q2B27ZCK
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM50250855
PNG
(CHEMBL4077745)
Show SMILES FC(F)(F)C(OC(=O)N1CC(C1)c1cc(-c2ccccc2)n(n1)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C22H17F6N3O2/c23-21(24,25)19(22(26,27)28)33-20(32)30-12-15(13-30)17-11-18(14-7-3-1-4-8-14)31(29-17)16-9-5-2-6-10-16/h1-11,15,19H,12-13H2
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n/an/a 0.490n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FAAH using arachidonoyl-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mi...

J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
BindingDB Entry DOI: 10.7270/Q2N300CG
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<0.540n/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
Monoglyceride lipase


(Homo sapiens (Human))		BDBM474444
PNG
(US10858373, Example 42)
Show SMILES CN(C1COC2(C1)CCN(CC2)C(=O)OC(C(F)(F)F)C(F)(F)F)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C20H24F6N2O5S/c1-27(34(30,31)13-14-5-3-2-4-6-14)15-11-18(32-12-15)7-9-28(10-8-18)17(29)33-16(19(21,22)23)20(24,25)26/h2-6,15-16H,7-13H2,1H3
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Pfizer Inc.

US Patent


Assay Description
T = 30 minutes.

US Patent US10858373 (2020)


BindingDB Entry DOI: 10.7270/Q2B27ZCK
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
Monoglyceride lipase


(Homo sapiens (Human))		BDBM474454
PNG
(US10858373, Example 52)
Show SMILES CN(C1COC2(C1)CCN(CC2)C(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)C(C)(C)C
Show InChI InChI=1S/C18H26F6N2O4/c1-15(2,3)13(27)25(4)11-9-16(29-10-11)5-7-26(8-6-16)14(28)30-12(17(19,20)21)18(22,23)24/h11-12H,5-10H2,1-4H3
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Pfizer Inc.

US Patent


Assay Description
T = 30 minutes.

US Patent US10858373 (2020)


BindingDB Entry DOI: 10.7270/Q2B27ZCK
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM50250859
PNG
(CHEMBL4097203)
Show SMILES Fc1ccc(cc1F)-n1ccc(n1)C1CN(C1)C(=O)OC(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C16H11F8N3O2/c17-10-2-1-9(5-11(10)18)27-4-3-12(25-27)8-6-26(7-8)14(28)29-13(15(19,20)21)16(22,23)24/h1-5,8,13H,6-7H2
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n/an/a 0.670n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FAAH using arachidonoyl-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mi...

J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
BindingDB Entry DOI: 10.7270/Q2N300CG
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))		BDBM474429
PNG
(US10858373, Example 27)
Show SMILES CC[C@H]1C[C@H]1S(=O)(=O)N1CCOC2(CCN(CC2)C(=O)OC(C(F)(F)F)C(F)(F)F)C1 |r|
Show InChI InChI=1S/C17H24F6N2O5S/c1-2-11-9-12(11)31(27,28)25-7-8-29-15(10-25)3-5-24(6-4-15)14(26)30-13(16(18,19)20)17(21,22)23/h11-13H,2-10H2,1H3/t11-,12+/m0/s1
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Pfizer Inc.

US Patent


Assay Description
T = 30 minutes.

US Patent US10858373 (2020)


BindingDB Entry DOI: 10.7270/Q2B27ZCK
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))		BDBM50016966
PNG
(1,1-Dioxo-2-[4-(4-thieno[3,2-c]pyridin-4-yl-pipera...)
Show SMILES O=C1N(CCCCN2CCN(CC2)c2nccc3sccc23)S(=O)(=O)c2ccccc12
Show InChI InChI=1S/C22H24N4O3S2/c27-22-18-5-1-2-6-20(18)31(28,29)26(22)11-4-3-10-24-12-14-25(15-13-24)21-17-8-16-30-19(17)7-9-23-21/h1-2,5-9,16H,3-4,10-15H2
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n/an/a 0.680n/an/an/an/an/an/a



Bristol-Myers Company

Curated by ChEMBL


Assay Description
Ability to bind at serotonin 5-hydroxytryptamine 1A receptors of rat hippocampus by displacing [3H]8-OH-DPAT

J Med Chem 32: 1147-56 (1989)


BindingDB Entry DOI: 10.7270/Q2HD7W8D
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))		BDBM50016963
PNG
(2-[4-(4-Thieno[3,2-c]pyridin-4-yl-piperazin-1-yl)-...)
Show SMILES O=C1N(CCCCN2CCN(CC2)c2nccc3sccc23)C(=O)c2ccccc12
Show InChI InChI=1S/C23H24N4O2S/c28-22-17-5-1-2-6-18(17)23(29)27(22)11-4-3-10-25-12-14-26(15-13-25)21-19-8-16-30-20(19)7-9-24-21/h1-2,5-9,16H,3-4,10-15H2
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n/an/a 0.690n/an/an/an/an/an/a



Bristol-Myers Company

Curated by ChEMBL


Assay Description
Ability to bind at alpha-1 adrenergic receptor by displacing [3H]WB-4101

J Med Chem 32: 1147-56 (1989)


BindingDB Entry DOI: 10.7270/Q2HD7W8D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM312935
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)c2coc(CF)n2)cs1 |c:7|
Show InChI InChI=1S/C16H18FN5O3S2/c1-8-2-9-5-27-15(18)22-16(9,7-25-8)14-21-11(6-26-14)20-13(23)10-4-24-12(3-17)19-10/h4,6,8-9H,2-3,5,7H2,1H3,(H2,18,22)(H,20,23)/t8-,9-,16-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Di...

US Patent US9605007 (2017)


BindingDB Entry DOI: 10.7270/Q2JQ133S
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))		BDBM50250854
PNG
(CHEMBL4079190)
Show SMILES FC(F)(F)C(OC(=O)N1CC(C1)c1ccn(n1)-c1cnccn1)C(F)(F)F
Show InChI InChI=1S/C14H11F6N5O2/c15-13(16,17)11(14(18,19)20)27-12(26)24-6-8(7-24)9-1-4-25(23-9)10-5-21-2-3-22-10/h1-5,8,11H,6-7H2
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n/an/a 0.740n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MAGL in human brain vascular pericytes after 1 hr by TAMRA azide-based In-gel fluorescence method

J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
BindingDB Entry DOI: 10.7270/Q2N300CG
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 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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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))		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 0.900n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Di...

US Patent US9605007 (2017)


BindingDB Entry DOI: 10.7270/Q2JQ133S
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))		BDBM474416
PNG
(1,1,1,3,3,3-Hexafluoropropan-2-yl 2-{[6-(difluorom...)
Show SMILES FC(F)c1ccc(OC2CC3(C2)CCN(CC3)C(=O)OC(C(F)(F)F)C(F)(F)F)cn1
Show InChI InChI=1S/C18H18F8N2O3/c19-13(20)12-2-1-10(9-27-12)30-11-7-16(8-11)3-5-28(6-4-16)15(29)31-14(17(21,22)23)18(24,25)26/h1-2,9,11,13-14H,3-8H2
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n/an/a 0.942n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
T = 30 minutes.

US Patent US10858373 (2020)


BindingDB Entry DOI: 10.7270/Q2B27ZCK
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))		BDBM474404
PNG
(1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(4-fluorophen...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1CCOC2(CCN(CC2)C(=O)OC(C(F)(F)F)C(F)(F)F)C1
Show InChI InChI=1S/C18H19F7N2O5S/c19-12-1-3-13(4-2-12)33(29,30)27-9-10-31-16(11-27)5-7-26(8-6-16)15(28)32-14(17(20,21)22)18(23,24)25/h1-4,14H,5-11H2
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Pfizer Inc.

US Patent


Assay Description
T = 30 minutes.

US Patent US10858373 (2020)


BindingDB Entry DOI: 10.7270/Q2B27ZCK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM223358
PNG
(US9315520, Comparator 7 | US9605007, Comparator 7 ...)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |c:5|
Show InChI InChI=1S/C20H20ClFN4O2S/c1-11-6-12-9-29-19(23)26-20(12,10-28-11)15-7-14(3-4-16(15)22)25-18(27)17-5-2-13(21)8-24-17/h2-5,7-8,11-12H,6,9-10H2,1H3,(H2,23,26)(H,25,27)/t11-,12-,20-/m0/s1
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Pfizer Inc.

US Patent


Assay Description
Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Di...

US Patent US9744173 (2017)


BindingDB Entry DOI: 10.7270/Q2K076CZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM223358
PNG
(US9315520, Comparator 7 | US9605007, Comparator 7 ...)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |c:5|
Show InChI InChI=1S/C20H20ClFN4O2S/c1-11-6-12-9-29-19(23)26-20(12,10-28-11)15-7-14(3-4-16(15)22)25-18(27)17-5-2-13(21)8-24-17/h2-5,7-8,11-12H,6,9-10H2,1H3,(H2,23,26)(H,25,27)/t11-,12-,20-/m0/s1
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Pfizer Inc.

US Patent


Assay Description
The BACE1 and BACE2 binding assays measured beta-site amyloid precursor protein-cleaving enzyme (BACE) binding as a decrease in the counts of radioli...

US Patent US9605007 (2017)


BindingDB Entry DOI: 10.7270/Q2JQ133S
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))		BDBM50255776
PNG
(CHEMBL4075310)
Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2c1ccn(n1)-c1ccc(F)cc1)C(=O)OC(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C18H14F7N3O2/c19-9-1-3-10(4-2-9)28-6-5-13(26-28)14-11-7-27(8-12(11)14)16(29)30-15(17(20,21)22)18(23,24)25/h1-6,11-12,14-15H,7-8H2/t11-,12+,14+
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Pfizer Worldwide Research and Development , 610 Main Street , Cambridge , Massachusetts 02139 , United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAGL using fluorogenic-7HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mi...

J Med Chem 61: 3008-3026 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00070
BindingDB Entry DOI: 10.7270/Q2S46VD4
More data for this
Ligand-Target Pair
Isoform D of Beta-secretase 1 (BACE-I-432)


(Homo sapiens (Human))		BDBM223358
PNG
(US9315520, Comparator 7 | US9605007, Comparator 7 ...)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |c:5|
Show InChI InChI=1S/C20H20ClFN4O2S/c1-11-6-12-9-29-19(23)26-20(12,10-28-11)15-7-14(3-4-16(15)22)25-18(27)17-5-2-13(21)8-24-17/h2-5,7-8,11-12H,6,9-10H2,1H3,(H2,23,26)(H,25,27)/t11-,12-,20-/m0/s1
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Pfizer Inc.

US Patent


Assay Description
The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 c...

US Patent US9315520 (2016)


BindingDB Entry DOI: 10.7270/Q20000Z5
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))		BDBM474434
PNG
(US10858373, Example 32)
Show SMILES FC(F)(F)C(OC(=O)N1CCC2(C[C@H](CO2)NS(=O)(=O)c2ccccc2)CC1)C(F)(F)F |r|
Show InChI InChI=1S/C18H20F6N2O5S/c19-17(20,21)14(18(22,23)24)31-15(27)26-8-6-16(7-9-26)10-12(11-30-16)25-32(28,29)13-4-2-1-3-5-13/h1-5,12,14,25H,6-11H2/t12-/m1/s1
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n/an/a 1.08n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
T = 30 minutes.

US Patent US10858373 (2020)


BindingDB Entry DOI: 10.7270/Q2B27ZCK
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM50250854
PNG
(CHEMBL4079190)
Show SMILES FC(F)(F)C(OC(=O)N1CC(C1)c1ccn(n1)-c1cnccn1)C(F)(F)F
Show InChI InChI=1S/C14H11F6N5O2/c15-13(16,17)11(14(18,19)20)27-12(26)24-6-8(7-24)9-1-4-25(23-9)10-5-21-2-3-22-10/h1-5,8,11H,6-7H2
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n/an/a 1.10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FAAH using arachidonoyl-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mi...

J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
BindingDB Entry DOI: 10.7270/Q2N300CG
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))		BDBM50016955
PNG
(4-[4-(4-Thieno[3,2-c]pyridin-4-yl-piperazin-1-yl)-...)
Show SMILES O=C1CSCC(=O)N1CCCCN1CCN(CC1)c1nccc2sccc12
Show InChI InChI=1S/C19H24N4O2S2/c24-17-13-26-14-18(25)23(17)7-2-1-6-21-8-10-22(11-9-21)19-15-4-12-27-16(15)3-5-20-19/h3-5,12H,1-2,6-11,13-14H2
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n/an/a 1.10n/an/an/an/an/an/a



Bristol-Myers Company

Curated by ChEMBL


Assay Description
Ability to bind at alpha-1 adrenergic receptor by displacing [3H]WB-4101

J Med Chem 32: 1147-56 (1989)


BindingDB Entry DOI: 10.7270/Q2HD7W8D
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))		BDBM50016966
PNG
(1,1-Dioxo-2-[4-(4-thieno[3,2-c]pyridin-4-yl-pipera...)
Show SMILES O=C1N(CCCCN2CCN(CC2)c2nccc3sccc23)S(=O)(=O)c2ccccc12
Show InChI InChI=1S/C22H24N4O3S2/c27-22-18-5-1-2-6-20(18)31(28,29)26(22)11-4-3-10-24-12-14-25(15-13-24)21-17-8-16-30-19(17)7-9-23-21/h1-2,5-9,16H,3-4,10-15H2
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n/an/a 1.20n/an/an/an/an/an/a



Bristol-Myers Company

Curated by ChEMBL


Assay Description
Ability to bind at alpha-1 adrenergic receptor by displacing [3H]WB-4101

J Med Chem 32: 1147-56 (1989)


BindingDB Entry DOI: 10.7270/Q2HD7W8D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))		BDBM50016955
PNG
(4-[4-(4-Thieno[3,2-c]pyridin-4-yl-piperazin-1-yl)-...)
Show SMILES O=C1CSCC(=O)N1CCCCN1CCN(CC1)c1nccc2sccc12
Show InChI InChI=1S/C19H24N4O2S2/c24-17-13-26-14-18(25)23(17)7-2-1-6-21-8-10-22(11-9-21)19-15-4-12-27-16(15)3-5-20-19/h3-5,12H,1-2,6-11,13-14H2
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n/an/a 1.20n/an/an/an/an/an/a



Bristol-Myers Company

Curated by ChEMBL


Assay Description
Ability to bind at serotonin 5-hydroxytryptamine 1A receptors of rat hippocampus by displacing [3H]8-OH-DPAT

J Med Chem 32: 1147-56 (1989)


BindingDB Entry DOI: 10.7270/Q2HD7W8D
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))		BDBM474435
PNG
(US10858373, Example 33)
Show SMILES FC(F)(F)C(OC(=O)N1CCC2(C[C@@H](CO2)NS(=O)(=O)c2ccccc2)CC1)C(F)(F)F |r|
Show InChI InChI=1S/C18H20F6N2O5S/c19-17(20,21)14(18(22,23)24)31-15(27)26-8-6-16(7-9-26)10-12(11-30-16)25-32(28,29)13-4-2-1-3-5-13/h1-5,12,14,25H,6-11H2/t12-/m0/s1
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n/an/a 1.21n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
T = 30 minutes.

US Patent US10858373 (2020)


BindingDB Entry DOI: 10.7270/Q2B27ZCK
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))		BDBM474443
PNG
(US10858373, Example 41)
Show SMILES CN(C1COC2(C1)CCN(CC2)C(=O)OC(C(F)(F)F)C(F)(F)F)S(=O)(=O)CC1CCC1
Show InChI InChI=1S/C18H26F6N2O5S/c1-25(32(28,29)11-12-3-2-4-12)13-9-16(30-10-13)5-7-26(8-6-16)15(27)31-14(17(19,20)21)18(22,23)24/h12-14H,2-11H2,1H3
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n/an/a 1.25n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
T = 30 minutes.

US Patent US10858373 (2020)


BindingDB Entry DOI: 10.7270/Q2B27ZCK
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))		BDBM50016959
PNG
(4-Methyl-1-[4-(4-thieno[3,2-c]pyridin-4-yl-piperaz...)
Show SMILES CC1CC(=O)N(CCCCN2CCN(CC2)c2nccc3sccc23)C(=O)C1
Show InChI InChI=1S/C21H28N4O2S/c1-16-14-19(26)25(20(27)15-16)8-3-2-7-23-9-11-24(12-10-23)21-17-5-13-28-18(17)4-6-22-21/h4-6,13,16H,2-3,7-12,14-15H2,1H3
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n/an/a 1.30n/an/an/an/an/an/a



Bristol-Myers Company

Curated by ChEMBL


Assay Description
Ability to bind at serotonin 5-hydroxytryptamine 1A receptors of rat hippocampus by displacing [3H]8-OH-DPAT

J Med Chem 32: 1147-56 (1989)


BindingDB Entry DOI: 10.7270/Q2HD7W8D
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))		BDBM474442
PNG
(US10858373, Example 40)
Show SMILES CN(C1COC2(C1)CCN(CC2)C(=O)OC(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1nccs1
Show InChI InChI=1S/C16H19F6N3O5S2/c1-24(32(27,28)12-23-4-7-31-12)10-8-14(29-9-10)2-5-25(6-3-14)13(26)30-11(15(17,18)19)16(20,21)22/h4,7,10-11H,2-3,5-6,8-9H2,1H3
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n/an/a 1.43n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
T = 30 minutes.

US Patent US10858373 (2020)


BindingDB Entry DOI: 10.7270/Q2B27ZCK
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))		BDBM474451
PNG
(US10858373, Example 49)
Show SMILES FC(F)(F)Oc1cccc(c1)C1COC2(C1)CCN(CC2)C(=O)OC(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C19H18F9NO4/c20-17(21,22)14(18(23,24)25)32-15(30)29-6-4-16(5-7-29)9-12(10-31-16)11-2-1-3-13(8-11)33-19(26,27)28/h1-3,8,12,14H,4-7,9-10H2
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Pfizer Inc.

US Patent


Assay Description
T = 30 minutes.

US Patent US10858373 (2020)


BindingDB Entry DOI: 10.7270/Q2B27ZCK
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))		BDBM50250849
PNG
(CHEMBL4068332)
Show SMILES FC(F)(F)C(OC(=O)N1CC(C1)c1ccnc(n1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C15H16F6N4O3/c16-14(17,18)11(15(19,20)21)28-13(26)25-7-9(8-25)10-1-2-22-12(23-10)24-3-5-27-6-4-24/h1-2,9,11H,3-8H2
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n/an/a 1.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MAGL in human brain vascular pericytes after 1 hr by TAMRA azide-based In-gel fluorescence method

J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
BindingDB Entry DOI: 10.7270/Q2N300CG
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))		BDBM50250853
PNG
(CHEMBL4102496)
Show SMILES FC(F)(F)C(OC(=O)N1CC(C1)c1ccn(n1)C1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C15H17F6N3O3/c16-14(17,18)12(15(19,20)21)27-13(25)23-7-9(8-23)11-1-4-24(22-11)10-2-5-26-6-3-10/h1,4,9-10,12H,2-3,5-8H2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MAGL in human brain vascular pericytes after 1 hr by TAMRA azide-based In-gel fluorescence method

J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
BindingDB Entry DOI: 10.7270/Q2N300CG
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
Isoform D of Beta-secretase 1 (BACE-I-432)


(Homo sapiens (Human))		BDBM223381
PNG
(US9315520, 96 | US9605007, Example 96 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2nn(cc2C)C(F)F)cs1 |r,c:7|
Show InChI InChI=1S/C17H20F2N6O2S2/c1-8-4-25(15(18)19)24-12(8)13(26)21-11-6-28-14(22-11)17-7-27-9(2)3-10(17)5-29-16(20)23-17/h4,6,9-10,15H,3,5,7H2,1-2H3,(H2,20,23)(H,21,26)/t9-,10-,17-/m0/s1
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Pfizer Inc.

US Patent


Assay Description
The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 c...

US Patent US9315520 (2016)


BindingDB Entry DOI: 10.7270/Q20000Z5
More data for this
Ligand-Target Pair
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