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Compile Data Set for Download or QSAR

Found 906 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))
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
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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UniProtKB/SwissProt

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GoogleScholar
PC cid
PC sid
UniChem
US Patent
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)

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
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
PDB
MMDB

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UniProtKB/SwissProt

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GoogleScholar
PC cid
PC sid
UniChem
US Patent
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)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM223358
PNG
(US9315520, Comparator 7 | US9605007, Comparator 7 ...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
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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UniChem
US Patent
n/an/a 1n/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 US9744173 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM223358
PNG
(US9315520, Comparator 7 | US9605007, Comparator 7 ...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
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

GoogleScholar
PC cid
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
Beta-secretase 1


(Homo sapiens (Human))
BDBM223358
PNG
(US9315520, Comparator 7 | US9605007, Comparator 7 ...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
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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UniProtKB/SwissProt

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GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1n/an/an/an/an/an/a



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)

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
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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UniChem
US Patent
n/an/a 2n/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)

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
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
PDB

GoogleScholar
PC cid
PC sid
UniChem
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
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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PC cid
PC sid
UniChem
US Patent
n/an/a 2n/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 US9744173 (2017)

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
Show InChI InChI=1S/C21H21F3N4O3S/c1-11-6-12-9-32-20(25)28-21(12,10-30-11)15-7-13(2-4-16(15)22)27-18(29)17-5-3-14(8-26-17)31-19(23)24/h2-5,7-8,11-12,19H,6,9-10H2,1H3,(H2,25,28)(H,27,29)/t11-,12-,21-/m0/s1
PDB
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PC cid
PC sid
UniChem
US Patent
n/an/a 3n/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 US9744173 (2017)

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
Show InChI InChI=1S/C18H20F2N4OS/c1-10-14-6-16(11-7-22-24(2)8-11)25-9-18(14,23-17(21)26-10)13-4-3-12(19)5-15(13)20/h3-5,7-8,10,14,16H,6,9H2,1-2H3,(H2,21,23)/t10-,14+,16-,18-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


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


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1 (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
Show InChI InChI=1S/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-/m0/s1
PDB

GoogleScholar
PC cid
PC sid
UniChem
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))
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
Show InChI InChI=1S/C21H21F3N4O3S/c1-11-6-12-9-32-20(25)28-21(12,10-30-11)15-7-13(2-4-16(15)22)27-18(29)17-5-3-14(8-26-17)31-19(23)24/h2-5,7-8,11-12,19H,6,9-10H2,1H3,(H2,25,28)(H,27,29)/t11-,12-,21-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50081645
PNG
(CHEMBL3422237)
Show SMILES Cc1cc(on1)[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1ccc(F)cc1F
Show InChI InChI=1S/C17H17F2N3O2S/c1-9-4-15(24-22-9)14-5-10-7-25-16(20)21-17(10,8-23-14)12-3-2-11(18)6-13(12)19/h2-4,6,10,14H,5,7-8H2,1H3,(H2,20,21)/t10-,14+,17-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


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


J Med Chem 58: 3223-52 (2015)


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


(Homo sapiens (Human))
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
Show InChI InChI=1S/C23H21ClF2N6O3S2/c1-12-7-14-9-37-22(29-18(33)13-5-3-2-4-6-13)30-23(14,11-35-12)20-28-16(10-36-20)27-19(34)17-15(24)8-32(31-17)21(25)26/h2-6,8,10,12,14,21H,7,9,11H2,1H3,(H,27,34)(H,29,30,33)/t12-,14-,23-/m0/s1
PDB
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US Patent
n/an/a 4n/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 US9744173 (2017)

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
Show InChI InChI=1S/C19H15F6N5O/c20-12-3-13(21)18(23)17(22)11(12)7-29-6-10(5-26-29)27-16(31)8-30-15(19(24)25)4-14(28-30)9-1-2-9/h3-6,9,19H,1-2,7-8H2,(H,27,31)
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n/an/a 4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


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


J Med Chem 58: 3223-52 (2015)


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

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
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
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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))
BDBM50081646
PNG
(CHEMBL3422236)
Show SMILES Cc1coc(n1)[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1ccc(F)cc1F
Show InChI InChI=1S/C17H17F2N3O2S/c1-9-6-23-15(21-9)14-4-10-7-25-16(20)22-17(10,8-24-14)12-3-2-11(18)5-13(12)19/h2-3,5-6,10,14H,4,7-8H2,1H3,(H2,20,22)/t10-,14+,17-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


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


J Med Chem 58: 3223-52 (2015)


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


(Homo sapiens (Human))
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
Show InChI InChI=1S/C19H17F3N6O3S/c1-9-2-10(4-23)5-25-14(9)15(29)26-13-7-32-16(27-13)18-8-31-12(19(20,21)22)3-11(18)6-30-17(24)28-18/h2,5,7,11-12H,3,6,8H2,1H3,(H2,24,28)(H,26,29)/t11-,12+,18-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



PFIZER INC.

US Patent


Assay Description
The BACE1 binding assay measured beta-site amyloid precursor protein-cleaving enzyme (BACE) binding as a decrease in the counts of radioligand bound ...


US Patent US9771379 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM223413
PNG
(US9315520, Comparator 6 | US9605007, Comparator 6 ...)
Show SMILES NC1=N[C@]2(CO[C@H](C[C@H]2CS1)C(F)(F)F)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F
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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n/an/a 6n/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 US9744173 (2017)

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
Show InChI InChI=1S/C18H19F2N3O2S/c1-9-7-24-16(22-9)15-6-13-10(2)26-17(21)23-18(13,8-25-15)12-4-3-11(19)5-14(12)20/h3-5,7,10,13,15H,6,8H2,1-2H3,(H2,21,23)/t10-,13+,15-,18-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


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


J Med Chem 58: 3223-52 (2015)


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


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



The Scripps Research Institute

Curated by ChEMBL


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


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
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))
BDBM202047
PNG
(US9233981, 8)
Show SMILES Cc1cc(ccc1F)[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1ccc(F)cc1F
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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n/an/a 6n/an/an/an/a4.537



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
Beta-secretase 1


(Homo sapiens (Human))
BDBM202064
PNG
(US9233981, 26)
Show SMILES NC1=N[C@]2(CO[C@H](C[C@H]2CS1)c1ccc2OCCc2c1)c1ccc(F)cc1F
Show InChI InChI=1S/C21H20F2N2O2S/c22-15-2-3-16(17(23)9-15)21-11-27-19(8-14(21)10-28-20(24)25-21)12-1-4-18-13(7-12)5-6-26-18/h1-4,7,9,14,19H,5-6,8,10-11H2,(H2,24,25)/t14-,19+,21-/m0/s1
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n/an/a 6n/an/an/an/a4.537



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
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM223413
PNG
(US9315520, Comparator 6 | US9605007, Comparator 6 ...)
Show SMILES NC1=N[C@]2(CO[C@H](C[C@H]2CS1)C(F)(F)F)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F
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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n/an/a 6n/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))
BDBM223413
PNG
(US9315520, Comparator 6 | US9605007, Comparator 6 ...)
Show SMILES NC1=N[C@]2(CO[C@H](C[C@H]2CS1)C(F)(F)F)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F
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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n/an/a 6n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM336255
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)c2coc(CF)n2)cs1
Show InChI InChI=1S/C23H22FN5O4S2/c1-13-7-15-10-35-22(28-19(30)14-5-3-2-4-6-14)29-23(15,12-33-13)21-27-17(11-34-21)26-20(31)16-9-32-18(8-24)25-16/h2-6,9,11,13,15H,7-8,10,12H2,1H3,(H,26,31)(H,28,29,30)/t13-,15-,23-/m0/s1
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n/an/a 7n/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 US9744173 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1


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



The Scripps Research Institute

Curated by ChEMBL


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


J Med Chem 58: 3223-52 (2015)


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


(Homo sapiens (Human))
BDBM24199
PNG
(2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenoxy}-1,3-benzo...)
Show SMILES C(CN1CCCC1)Oc1ccc(Oc2nc3ccccc3o2)cc1
Show InChI InChI=1S/C19H20N2O3/c1-2-6-18-17(5-1)20-19(24-18)23-16-9-7-15(8-10-16)22-14-13-21-11-3-4-12-21/h1-2,5-10H,3-4,11-14H2
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n/an/a 7n/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 (BACE1)


(Homo sapiens (Human))
BDBM223409
PNG
(US9315520, 3)
Show SMILES C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2coc(CF)n2)cs1
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 7n/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))
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
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 7.30n/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)

More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM24238
PNG
(Benzthiazole compound, 33p | N-(1-{[4-(1,3-benzoth...)
Show SMILES OCC(=O)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
Show InChI InChI=1S/C21H23N3O3S/c25-14-20(26)22-16-9-11-24(12-10-16)13-15-5-7-17(8-6-15)27-21-23-18-3-1-2-4-19(18)28-21/h1-8,16,25H,9-14H2,(H,22,26)
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n/an/a 8n/an/an/an/an/a25



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
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM24224
PNG
(1-{2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl}pip...)
Show SMILES OC1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
Show InChI InChI=1S/C20H22N2O2S/c23-16-10-13-22(14-11-16)12-9-15-5-7-17(8-6-15)24-20-21-18-3-1-2-4-19(18)25-20/h1-8,16,23H,9-14H2
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n/an/a 8n/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))
BDBM336256
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)c2ccn(n2)C(F)F)cs1
Show InChI InChI=1S/C23H22F2N6O3S2/c1-13-9-15-10-36-22(28-18(32)14-5-3-2-4-6-14)29-23(15,12-34-13)20-27-17(11-35-20)26-19(33)16-7-8-31(30-16)21(24)25/h2-8,11,13,15,21H,9-10,12H2,1H3,(H,26,33)(H,28,29,32)/t13-,15-,23-/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)

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
Show InChI InChI=1S/C21H21F3N4O3S/c1-11-6-12-9-32-20(25)28-21(12,10-30-11)15-7-13(2-4-16(15)22)27-18(29)17-5-3-14(8-26-17)31-19(23)24/h2-5,7-8,11-12,19H,6,9-10H2,1H3,(H2,25,28)(H,27,29)/t11-,12-,21-/m0/s1
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n/an/a 9n/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 US9744173 (2017)

More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM24212
PNG
(1-{2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl}pipe...)
Show SMILES OC1CCN(CCOc2ccc(Oc3nc4ccccc4o3)cc2)CC1
Show InChI InChI=1S/C20H22N2O4/c23-15-9-11-22(12-10-15)13-14-24-16-5-7-17(8-6-16)25-20-21-18-3-1-2-4-19(18)26-20/h1-8,15,23H,9-14H2
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n/an/a 9n/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 (BACE1)


(Homo sapiens (Human))
BDBM223406
PNG
(US9315520, Comparator 4 | US9605007, Comparator 4)
Show SMILES NC1=N[C@]2(COCC[C@H]2CS1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F
Show InChI InChI=1S/C20H19F3N4O3S/c21-15-3-1-12(26-17(28)16-4-2-13(8-25-16)30-18(22)23)7-14(15)20-10-29-6-5-11(20)9-31-19(24)27-20/h1-4,7-8,11,18H,5-6,9-10H2,(H2,24,27)(H,26,28)/t11-,20-/m0/s1
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US Patent
n/an/a 9n/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))
BDBM223406
PNG
(US9315520, Comparator 4 | US9605007, Comparator 4)
Show SMILES NC1=N[C@]2(COCC[C@H]2CS1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F
Show InChI InChI=1S/C20H19F3N4O3S/c21-15-3-1-12(26-17(28)16-4-2-13(8-25-16)30-18(22)23)7-14(15)20-10-29-6-5-11(20)9-31-19(24)27-20/h1-4,7-8,11,18H,5-6,9-10H2,(H2,24,27)(H,26,28)/t11-,20-/m0/s1
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US Patent
n/an/a 9n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50081642
PNG
(CHEMBL3422244)
Show SMILES Cc1coc(n1)[C@H]1C[C@H]2[C@@H](CF)SC(N)=N[C@]2(CO1)c1ccc(F)cc1F
Show InChI InChI=1S/C18H18F3N3O2S/c1-9-7-25-16(23-9)14-5-12-15(6-19)27-17(22)24-18(12,8-26-14)11-3-2-10(20)4-13(11)21/h2-4,7,12,14-15H,5-6,8H2,1H3,(H2,22,24)/t12-,14+,15+,18+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


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


J Med Chem 58: 3223-52 (2015)


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


(Homo sapiens (Human))
BDBM24235
PNG
(3-(1-{[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl}p...)
Show SMILES O=C1OCCN1C1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
Show InChI InChI=1S/C22H23N3O3S/c26-22-25(13-14-27-22)17-9-11-24(12-10-17)15-16-5-7-18(8-6-16)28-21-23-19-3-1-2-4-20(19)29-21/h1-8,17H,9-15H2
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n/an/a 10n/an/an/an/an/a25



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))
BDBM202044
PNG
(US9233981, 5)
Show SMILES NC1=N[C@]2(CO[C@H](C[C@H]2CS1)c1ccc(F)c(F)c1)c1ccc(F)cc1F
Show InChI InChI=1S/C19H16F4N2OS/c20-12-2-3-13(15(22)7-12)19-9-26-17(6-11(19)8-27-18(24)25-19)10-1-4-14(21)16(23)5-10/h1-5,7,11,17H,6,8-9H2,(H2,24,25)/t11-,17+,19-/m0/s1
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n/an/a 10n/an/an/an/a4.537



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
Beta-secretase 1


(Homo sapiens (Human))
BDBM336311
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(N)cs1
Show InChI InChI=1S/C18H20N4O2S2/c1-11-7-13-8-26-17(21-15(23)12-5-3-2-4-6-12)22-18(13,10-24-11)16-20-14(19)9-25-16/h2-6,9,11,13H,7-8,10,19H2,1H3,(H,21,22,23)/t11-,13-,18-/m0/s1
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n/an/a 11n/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 US9744173 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM312943
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(n2)C(F)F)cs1
Show InChI InChI=1S/C16H17F2N5O3S2/c1-7-2-8-4-28-15(19)23-16(8,6-26-7)14-22-10(5-27-14)21-12(24)9-3-25-13(20-9)11(17)18/h3,5,7-8,11H,2,4,6H2,1H3,(H2,19,23)(H,21,24)/t7-,8-,16-/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 US9605007 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM202061
PNG
(US9233981, 23)
Show SMILES CCOc1ccc(cc1)[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1ccc(F)cc1F
Show InChI InChI=1S/C21H22F2N2O2S/c1-2-26-16-6-3-13(4-7-16)19-9-14-11-28-20(24)25-21(14,12-27-19)17-8-5-15(22)10-18(17)23/h3-8,10,14,19H,2,9,11-12H2,1H3,(H2,24,25)/t14-,19+,21-/m0/s1
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n/an/a 11n/an/an/an/a4.537



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
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM24239
PNG
(1-{[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl}pipe...)
Show SMILES OC(=O)C1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
Show InChI InChI=1S/C20H20N2O3S/c23-19(24)15-9-11-22(12-10-15)13-14-5-7-16(8-6-14)25-20-21-17-3-1-2-4-18(17)26-20/h1-8,15H,9-13H2,(H,23,24)
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n/an/a 11n/an/an/an/an/a25



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 (BACE1)


(Homo sapiens (Human))
BDBM223415
PNG
(US9315520, 8)
Show SMILES C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2coc(n2)C(F)F)cs1
Show InChI InChI=1S/C16H17F2N5O3S2/c1-7-2-8-4-28-15(19)23-16(8,6-26-7)14-22-10(5-27-14)21-12(24)9-3-25-13(20-9)11(17)18/h3,5,7-8,11H,2,4,6H2,1H3,(H2,19,23)(H,21,24)/t7-,8-,16?/m0/s1
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US Patent
n/an/a 11n/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
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM24203
PNG
(2-{4-[2-(piperidin-1-yl)ethoxy]phenoxy}-1,3-benzox...)
Show SMILES C(CN1CCCCC1)Oc1ccc(Oc2nc3ccccc3o2)cc1
Show InChI InChI=1S/C20H22N2O3/c1-4-12-22(13-5-1)14-15-23-16-8-10-17(11-9-16)24-20-21-18-6-2-3-7-19(18)25-20/h2-3,6-11H,1,4-5,12-15H2
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n/an/a 11n/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
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM24222
PNG
(3-(1-{2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl...)
Show SMILES O=C1OCCN1C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
Show InChI InChI=1S/C23H25N3O4S/c27-23-26(14-16-29-23)17-9-11-25(12-10-17)13-15-28-18-5-7-19(8-6-18)30-22-24-20-3-1-2-4-21(20)31-22/h1-8,17H,9-16H2
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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
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