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Compile Data Set for Download or QSAR

Found 1065 hits with Last Name = 'butler' and Initial = 'cr'   
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
PDB
MMDB

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B.MOAD
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Article
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n/an/a 0.00600n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


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


(Homo sapiens (Human))
CHEMBL4088234
PNG
PDB
MMDB

KEGG

UniProtKB/SwissProt

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CHEMBL
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PC sid
UniChem
Article
PubMed
n/an/a 0.0240n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50250852
PNG
(CHEMBL4078217)
PDB

UniProtKB/SwissProt

antibodypedia
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UniChem
Article
PubMed
n/an/a 0.160n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 9860-9873 (2017)


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


(Homo sapiens (Human))
BDBM50250848
PNG
(CHEMBL4059676)
PDB
MMDB

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n/an/a 0.180n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 9860-9873 (2017)


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


(Homo sapiens (Human))
BDBM50250859
PNG
(CHEMBL4097203)
PDB
MMDB

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n/an/a 0.180n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 9860-9873 (2017)


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


(Homo sapiens (Human))
BDBM50250855
PNG
(CHEMBL4077745)
PDB
MMDB

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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 9860-9873 (2017)


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


(Homo sapiens (Human))
BDBM50250850
PNG
(CHEMBL4089505)
PDB
MMDB

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n/an/a 0.380n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 9860-9873 (2017)


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


(Homo sapiens (Human))
BDBM50250852
PNG
(CHEMBL4078217)
PDB
MMDB

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n/an/a 0.410n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50250855
PNG
(CHEMBL4077745)
PDB

UniProtKB/SwissProt

antibodypedia
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n/an/a 0.490n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50250859
PNG
(CHEMBL4097203)
PDB

UniProtKB/SwissProt

antibodypedia
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UniChem
Article
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n/an/a 0.670n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
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|
PDB
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US Patent
n/an/a 0.700n/an/an/an/an/an/a



Pfizer Inc.

US Patent




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)
PDB
MMDB

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n/an/a 0.740n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
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|
PDB
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n/an/a 0.900n/an/an/an/an/an/a



Pfizer Inc.

US Patent




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)
PDB
MMDB

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Pfizer Worldwide Research and Development , 610 Main Street , Cambridge , Massachusetts 02139 , United States.

Curated by ChEMBL




J Med Chem 61: 3008-3026 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00070
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




US Patent US9605007 (2017)


BindingDB Entry DOI: 10.7270/Q2JQ133S
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
PDB
MMDB

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Pfizer Inc.

US Patent




US Patent US9744173 (2017)


BindingDB Entry DOI: 10.7270/Q2K076CZ
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(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
PDB

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PC sid
UniChem
US Patent
n/an/a 1n/an/an/an/a4.537



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
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50250854
PNG
(CHEMBL4079190)
PDB

UniProtKB/SwissProt

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n/an/a 1.10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 9860-9873 (2017)


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


(Homo sapiens (Human))
BDBM50250849
PNG
(CHEMBL4068332)
PDB
MMDB

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n/an/a 1.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 9860-9873 (2017)


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


(Homo sapiens (Human))
BDBM50250853
PNG
(CHEMBL4102496)
PDB
MMDB

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n/an/a 1.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 9860-9873 (2017)


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


(Homo sapiens (Human))
BDBM50250851
PNG
(CHEMBL4096459)
PDB
MMDB

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Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
CHEMBL4083698
PNG
PDB
MMDB

KEGG

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n/an/a 2n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(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=1/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-/s2
PDB

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US Patent
n/an/a 2n/an/an/an/a4.537



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
Beta-secretase 1


(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=1/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-/s2
PDB
MMDB

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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9744173 (2017)


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


(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=1/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-/s2
PDB
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9605007 (2017)


BindingDB Entry DOI: 10.7270/Q2JQ133S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM312936
PNG
(US9605007, Comparator 3 | US9744173, Comparator 4)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |r,c:7|
PDB
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9744173 (2017)


BindingDB Entry DOI: 10.7270/Q2K076CZ
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50250858
PNG
(CHEMBL4078417)
PDB
MMDB

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Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 9860-9873 (2017)


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


(Homo sapiens (Human))
BDBM50255775
PNG
(CHEMBL4079080)
PDB
MMDB

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Pfizer Worldwide Research and Development , 610 Main Street , Cambridge , Massachusetts 02139 , United States.

Curated by ChEMBL




J Med Chem 61: 3008-3026 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00070
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM223398
PNG
(US9315520, Comparator 2 | US9315520, Comparator 3 ...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |r,c:7|
Show InChI InChI=1/C20H20F3N5O3S/c1-10-6-11-8-32-19(24)28-20(11,9-30-10)16-13(21)3-5-15(26-16)27-17(29)14-4-2-12(7-25-14)31-18(22)23/h2-5,7,10-11,18H,6,8-9H2,1H3,(H2,24,28)(H,26,27,29)/t10-,11-,20-/s2
PDB

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US Patent
n/an/a 3n/an/an/an/a4.537



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
Beta-secretase 1


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

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n/an/a 3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


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


J Med Chem 58: 3223-52 (2015)


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


(Homo sapiens (Human))
BDBM50081645
PNG
(CHEMBL3422237)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)c1cc(C)no1)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C17H17F2N3O2S/c1-9-4-15(24-22-9)14-5-10-7-25-16(20)21-17(10,8-23-14)12-3-2-11(18)6-13(12)19/h2-4,6,10,14H,5,7-8H2,1H3,(H2,20,21)/t10-,14+,17-/s2
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n/an/a 3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


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


J Med Chem 58: 3223-52 (2015)


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


(Homo sapiens (Human))
BDBM312936
PNG
(US9605007, Comparator 3 | US9744173, Comparator 4)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |r,c:7|
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9605007 (2017)


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


(Homo sapiens (Human))
BDBM50250857
PNG
(CHEMBL4081625)
PDB
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n/an/a 3.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 9860-9873 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01531
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
CHEMBL4084653
PNG
PDB
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n/an/a 4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


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


(Homo sapiens (Human))
CHEMBL4102593
PNG
PDB
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n/an/a 4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


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


(Homo sapiens (Human))
BDBM336258
PNG
(N-{2-[(4aR,6S,8aR)-2-Amino-6-methyl-4,4a,5,6-tetra...)
Show SMILES C[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@]2(CO1)c1nc(NC(=O)c2nn(cc2Cl)C(F)F)cs1 |r,c:16|
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9744173 (2017)


BindingDB Entry DOI: 10.7270/Q2K076CZ
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM24206
PNG
(2-{4-[2-(azepan-1-yl)ethoxy]phenoxy}-1,3-benzoxazo...)
Show SMILES C(CN1CCCCCC1)Oc1ccc(Oc2nc3ccccc3o2)cc1
Show InChI InChI=1S/C21H24N2O3/c1-2-6-14-23(13-5-1)15-16-24-17-9-11-18(12-10-17)25-21-22-19-7-3-4-8-20(19)26-21/h3-4,7-12H,1-2,5-6,13-16H2
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n/an/a 4n/an/an/an/a7.422



Johnson & Johnson Pharmaceutical



Assay Description
Recombinant human LTA4H was incubated with various concentrations of test compound for 10 min at room temperature in assay buffer, and the substrate,...


J Med Chem 51: 4150-69 (2008)


Article DOI: 10.1021/jm701575k
BindingDB Entry DOI: 10.7270/Q2GB22CX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50081646
PNG
(CHEMBL3422236)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)c1nc(C)co1)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C17H17F2N3O2S/c1-9-6-23-15(21-9)14-4-10-7-25-16(20)22-17(10,8-24-14)12-3-2-11(18)5-13(12)19/h2-3,5-6,10,14H,4,7-8H2,1H3,(H2,20,22)/t10-,14+,17-/s2
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The Scripps Research Institute

Curated by ChEMBL


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


J Med Chem 58: 3223-52 (2015)


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


(Homo sapiens (Human))
BDBM312941
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)c2nn(cc2Cl)C(F)F)cs1 |c:7|
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9605007 (2017)


BindingDB Entry DOI: 10.7270/Q2JQ133S
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM223412
PNG
(US9315520, 6)
Show SMILES C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2nn(cc2Cl)C(F)F)cs1 |c:7|
Show InChI InChI=1S/C16H17ClF2N6O2S2/c1-7-2-8-4-29-15(20)23-16(8,6-27-7)13-22-10(5-28-13)21-12(26)11-9(17)3-25(24-11)14(18)19/h3,5,7-8,14H,2,4,6H2,1H3,(H2,20,23)(H,21,26)/t7-,8-,16?/m0/s1
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n/an/a 4n/an/an/an/a4.537



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
Beta-secretase 1


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

Curated by ChEMBL


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


J Med Chem 58: 3223-52 (2015)


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


(Homo sapiens (Human))
BDBM342446
PNG
(N-{2-[(4aR,6R,8aR)-2- amino-6-(trifluoromethyl)- 4...)
Show SMILES Cc1cc(cnc1C(=O)Nc1csc(n1)[C@]12CO[C@H](C[C@H]1COC(N)=N2)C(F)(F)F)C#N |r,c:27|
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n/an/a 5n/an/an/an/an/an/a



PFIZER INC.

US Patent




US Patent US9771379 (2017)


BindingDB Entry DOI: 10.7270/Q2R78HC1
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM60622
PNG
(BDBM50300355 | US9133148, A)
Show SMILES OC(C1CCN(CC1)C(=O)Oc1ccc(cc1)[N+]([O-])=O)(c1ccc2OCOc2c1)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H24N2O9/c30-26(38-21-5-3-20(4-6-21)29(32)33)28-11-9-17(10-12-28)27(31,18-1-7-22-24(13-18)36-15-34-22)19-2-8-23-25(14-19)37-16-35-23/h1-8,13-14,17,31H,9-12,15-16H2
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n/an/a 5.60n/an/an/an/an/an/a



Pfizer Worldwide Research and Development , 610 Main Street , Cambridge , Massachusetts 02139 , United States.

Curated by ChEMBL




J Med Chem 61: 3008-3026 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00070
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50255806
PNG
(CHEMBL4097100)
PDB
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Pfizer Worldwide Research and Development , 610 Main Street , Cambridge , Massachusetts 02139 , United States.

Curated by ChEMBL




J Med Chem 61: 3008-3026 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00070
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
CHEMBL4092406
PNG
PDB
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The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


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


(Homo sapiens (Human))
BDBM223413
PNG
(US9315520, Comparator 6 | US9605007, Comparator 6 ...)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)C(F)(F)F)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |c:5|
Show InChI InChI=1S/C21H18F6N4O3S/c22-14-3-1-11(30-17(32)15-4-2-12(7-29-15)34-18(23)24)6-13(14)20-9-33-16(21(25,26)27)5-10(20)8-35-19(28)31-20/h1-4,6-7,10,16,18H,5,8-9H2,(H2,28,31)(H,30,32)/t10-,16+,20-/m0/s1
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Pfizer Inc.

US Patent




US Patent US9744173 (2017)


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


(Homo sapiens (Human))
BDBM148176
PNG
(US8962616, 22 | US8962616, 4)
Show SMILES C[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1nc(C)co1)c1ccc(F)cc1F |r,c:4|
Show InChI InChI=1/C18H19F2N3O2S/c1-9-7-24-16(22-9)15-6-13-10(2)26-17(21)23-18(13,8-25-15)12-4-3-11(19)5-14(12)20/h3-5,7,10,13,15H,6,8H2,1-2H3,(H2,21,23)/t10-,13+,15-,18-/s2
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The Scripps Research Institute

Curated by ChEMBL


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


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM24216
PNG
(1-{2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl}-4-p...)
Show SMILES OC1(CCN(CCOc2ccc(Oc3nc4ccccc4o3)cc2)CC1)c1ccccc1
Show InChI InChI=1S/C26H26N2O4/c29-26(20-6-2-1-3-7-20)14-16-28(17-15-26)18-19-30-21-10-12-22(13-11-21)31-25-27-23-8-4-5-9-24(23)32-25/h1-13,29H,14-19H2
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n/an/a 6n/an/an/an/a7.422



Johnson & Johnson Pharmaceutical



Assay Description
Recombinant human LTA4H was incubated with various concentrations of test compound for 10 min at room temperature in assay buffer, and the substrate,...


J Med Chem 51: 4150-69 (2008)


Article DOI: 10.1021/jm701575k
BindingDB Entry DOI: 10.7270/Q2GB22CX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM223413
PNG
(US9315520, Comparator 6 | US9605007, Comparator 6 ...)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)C(F)(F)F)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |c:5|
Show InChI InChI=1S/C21H18F6N4O3S/c22-14-3-1-11(30-17(32)15-4-2-12(7-29-15)34-18(23)24)6-13(14)20-9-33-16(21(25,26)27)5-10(20)8-35-19(28)31-20/h1-4,6-7,10,16,18H,5,8-9H2,(H2,28,31)(H,30,32)/t10-,16+,20-/m0/s1
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Pfizer Inc.

US Patent




US Patent US9605007 (2017)


BindingDB Entry DOI: 10.7270/Q2JQ133S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM202047
PNG
(US9233981, 8)
Show SMILES Cc1cc(ccc1F)[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:15|
Show InChI InChI=1S/C20H19F3N2OS/c1-11-6-12(2-5-16(11)22)18-7-13-9-27-19(24)25-20(13,10-26-18)15-4-3-14(21)8-17(15)23/h2-6,8,13,18H,7,9-10H2,1H3,(H2,24,25)/t13-,18+,20-/m0/s1
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Pfizer Inc.

US Patent


Assay Description
A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Gr...


US Patent US9233981 (2016)


BindingDB Entry DOI: 10.7270/Q26972DF
More data for this
Ligand-Target Pair
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