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Compile Data Set for Download or QSAR

Found 132 hits Enz. Inhib. hit(s) with all data for entry = 1706   
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))
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

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
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


(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
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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))
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
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
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))
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
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
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))
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
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
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))
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
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
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
MMDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
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
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
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
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))
BDBM223387
PNG
(US9315520, 102 | US9605007, Example 102 | US974417...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2nc(CF)oc2C)cs1
Show InChI InChI=1S/C17H20FN5O3S2/c1-8-3-10-5-28-16(19)23-17(10,7-25-8)15-21-11(6-27-15)20-14(24)13-9(2)26-12(4-18)22-13/h6,8,10H,3-5,7H2,1-2H3,(H2,19,23)(H,20,24)/t8-,10-,17-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 12n/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))
BDBM223335
PNG
(US9315520, 22 | US9605007, Example 22 | US9744173,...)
Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2
Show InChI InChI=1S/C20H22N6O3S2/c1-3-4-5-28-16-8-22-14(7-23-16)17(27)24-15-10-30-18(25-15)20-11-29-12(2)6-13(20)9-31-19(21)26-20/h7-8,10,12-13H,5-6,9,11H2,1-2H3,(H2,21,26)(H,24,27)/t12-,13-,20-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 13n/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))
BDBM223374
PNG
(US9315520, 89 | US9605007, Example 89 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccn(CC#C)n2)cs1
Show InChI InChI=1S/C18H20N6O2S2/c1-3-5-24-6-4-13(23-24)15(25)20-14-9-27-16(21-14)18-10-26-11(2)7-12(18)8-28-17(19)22-18/h1,4,6,9,11-12H,5,7-8,10H2,2H3,(H2,19,22)(H,20,25)/t11-,12-,18-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 17n/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))
BDBM223379
PNG
(US9315520, 94 | US9605007, Example 94 | US9744173,...)
Show SMILES CC#CCOc1ccc(nc1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2
Show InChI InChI=1S/C21H23N5O3S2/c1-3-4-7-28-15-5-6-16(23-9-15)18(27)24-17-11-30-19(25-17)21-12-29-13(2)8-14(21)10-31-20(22)26-21/h5-6,9,11,13-14H,7-8,10,12H2,1-2H3,(H2,22,26)(H,24,27)/t13-,14-,21-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 18n/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))
BDBM312930
PNG
(N-{2-[(4a R, 6S,8aR)-2-Amino-6-methyl-4,4a,5,6-tet...)
Show SMILES C[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(Cl)cn2)cs1
Show InChI InChI=1S/C24H22ClN5O3S2/c1-14-9-16-11-35-23(29-20(31)15-5-3-2-4-6-15)30-24(16,13-33-14)22-28-19(12-34-22)27-21(32)18-8-7-17(25)10-26-18/h2-8,10,12,14,16H,9,11,13H2,1H3,(H,27,32)(H,29,30,31)/t14-,16-,24-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 19n/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))
BDBM336608
PNG
(US9744173, Comparator 5)
Show SMILES C[C@H]1C[C@H]2CSC(N)N[C@]2(CO1)c1cc(NC(=O)c2ccc(cn2)C#N)cs1
Show InChI InChI=1S/C19H21N5O2S2/c1-11-4-13-8-28-18(21)24-19(13,10-26-11)16-5-14(9-27-16)23-17(25)15-3-2-12(6-20)7-22-15/h2-3,5,7,9,11,13,18,24H,4,8,10,21H2,1H3,(H,23,25)/t11-,13-,18?,19-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 19n/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))
BDBM336257
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)c2ccc(cn2)C#N)cs1
Show InChI InChI=1S/C25H22N6O3S2/c1-15-9-18-12-36-24(30-21(32)17-5-3-2-4-6-17)31-25(18,14-34-15)23-29-20(13-35-23)28-22(33)19-8-7-16(10-26)11-27-19/h2-8,11,13,15,18H,9,12,14H2,1H3,(H,28,33)(H,30,31,32)/t15-,18-,25-/m0/s1
PDB
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UniProtKB/SwissProt

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

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

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 23n/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))
BDBM223384
PNG
(US9315520, 99 | US9605007, Example 99 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(OC(F)F)cc2Cl)cs1
Show InChI InChI=1S/C18H18ClF2N5O3S2/c1-8-2-9-5-31-17(22)26-18(9,7-28-8)15-25-12(6-30-15)24-14(27)13-11(19)3-10(4-23-13)29-16(20)21/h3-4,6,8-9,16H,2,5,7H2,1H3,(H2,22,26)(H,24,27)/t8-,9-,18-/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 25n/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
Cytochrome P450 2D6


(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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Pfizer Inc.

US Patent


Assay Description
CYP2D6 inhibition was obtained by measuring inhibition of 5 uM Dextromethorphan in pooled HLM (HL-MIX-102).


US Patent US9744173 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(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
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Pfizer Inc.

US Patent


Assay Description
CYP2D6 inhibition was obtained by measuring inhibition of 5 uM Dextromethorphan in pooled HLM (HL-MIX-102).


US Patent US9744173 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(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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Pfizer Inc.

US Patent


Assay Description
CYP2D6 inhibition was obtained by measuring inhibition of 5 uM Dextromethorphan in pooled HLM (HL-MIX-102).


US Patent US9744173 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(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
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n/an/a<30n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
CYP2D6 inhibition was obtained by measuring inhibition of 5 uM Dextromethorphan in pooled HLM (HL-MIX-102).


US Patent US9744173 (2017)

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


(Homo sapiens (Human))
BDBM312928
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)c2ccc(OC(F)F)cn2)cs1
Show InChI InChI=1S/C25H23F2N5O4S2/c1-14-9-16-11-38-24(31-20(33)15-5-3-2-4-6-15)32-25(16,13-35-14)22-30-19(12-37-22)29-21(34)18-8-7-17(10-28-18)36-23(26)27/h2-8,10,12,14,16,23H,9,11,13H2,1H3,(H,29,34)(H,31,32,33)/t14-,16-,25-/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))
BDBM312930
PNG
(N-{2-[(4a R, 6S,8aR)-2-Amino-6-methyl-4,4a,5,6-tet...)
Show SMILES C[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(Cl)cn2)cs1
Show InChI InChI=1S/C24H22ClN5O3S2/c1-14-9-16-11-35-23(29-20(31)15-5-3-2-4-6-15)30-24(16,13-33-14)22-28-19(12-34-22)27-21(32)18-8-7-17(25)10-26-18/h2-8,10,12,14,16H,9,11,13H2,1H3,(H,27,32)(H,29,30,31)/t14-,16-,24-/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))
BDBM223383
PNG
(US9315520, 98 | US9605007, Example 98 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(OC(F)F)nc2C)cs1
Show InChI InChI=1S/C18H20F2N6O3S2/c1-8-3-10-5-31-17(21)26-18(10,7-28-8)15-25-11(6-30-15)24-14(27)13-9(2)23-12(4-22-13)29-16(19)20/h4,6,8,10,16H,3,5,7H2,1-2H3,(H2,21,26)(H,24,27)/t8-,10-,18-/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))
BDBM312930
PNG
(N-{2-[(4a R, 6S,8aR)-2-Amino-6-methyl-4,4a,5,6-tet...)
Show SMILES C[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(Cl)cn2)cs1
Show InChI InChI=1S/C24H22ClN5O3S2/c1-14-9-16-11-35-23(29-20(31)15-5-3-2-4-6-15)30-24(16,13-33-14)22-28-19(12-34-22)27-21(32)18-8-7-17(25)10-26-18/h2-8,10,12,14,16H,9,11,13H2,1H3,(H,27,32)(H,29,30,31)/t14-,16-,24-/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))
BDBM312928
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)c2ccc(OC(F)F)cn2)cs1
Show InChI InChI=1S/C25H23F2N5O4S2/c1-14-9-16-11-38-24(31-20(33)15-5-3-2-4-6-15)32-25(16,13-35-14)22-30-19(12-37-22)29-21(34)18-8-7-17(10-28-18)36-23(26)27/h2-8,10,12,14,16,23H,9,11,13H2,1H3,(H,29,34)(H,31,32,33)/t14-,16-,25-/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))
BDBM312928
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)c2ccc(OC(F)F)cn2)cs1
Show InChI InChI=1S/C25H23F2N5O4S2/c1-14-9-16-11-38-24(31-20(33)15-5-3-2-4-6-15)32-25(16,13-35-14)22-30-19(12-37-22)29-21(34)18-8-7-17(10-28-18)36-23(26)27/h2-8,10,12,14,16,23H,9,11,13H2,1H3,(H,29,34)(H,31,32,33)/t14-,16-,25-/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))
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
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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))
BDBM223330
PNG
(US9315520, 17 | US9605007, Example 17 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(cn2)C(F)(F)F)cs1
Show InChI InChI=1S/C18H18F3N5O2S2/c1-9-4-11-6-30-16(22)26-17(11,8-28-9)15-25-13(7-29-15)24-14(27)12-3-2-10(5-23-12)18(19,20)21/h2-3,5,7,9,11H,4,6,8H2,1H3,(H2,22,26)(H,24,27)/t9-,11-,17-/m0/s1
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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))
BDBM223366
PNG
(US9315520, 53 | US9605007, Example 53 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2nc(C)oc2C)cs1
Show InChI InChI=1S/C17H21N5O3S2/c1-8-4-11-5-27-16(18)22-17(11,7-24-8)15-21-12(6-26-15)20-14(23)13-9(2)25-10(3)19-13/h6,8,11H,4-5,7H2,1-3H3,(H2,18,22)(H,20,23)/t8-,11-,17-/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
Cytochrome P450 2D6


(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 65n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
CYP2D6 inhibition was obtained by measuring inhibition of 5 uM Dextromethorphan in pooled HLM (HL-MIX-102).


US Patent US9744173 (2017)

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


(Homo sapiens (Human))
BDBM223339
PNG
(US9315520, 26 | US9605007, Example 26 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(OCF)cn2)cs1
Show InChI InChI=1S/C18H20FN5O3S2/c1-10-4-11-6-29-17(20)24-18(11,8-26-10)16-23-14(7-28-16)22-15(25)13-3-2-12(5-21-13)27-9-19/h2-3,5,7,10-11H,4,6,8-9H2,1H3,(H2,20,24)(H,22,25)/t10-,11-,18-/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))
BDBM312929
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)c2cnc(OC(F)F)cn2)cs1
Show InChI InChI=1S/C24H22F2N6O4S2/c1-13-7-15-10-38-23(31-19(33)14-5-3-2-4-6-14)32-24(15,12-35-13)21-30-17(11-37-21)29-20(34)16-8-28-18(9-27-16)36-22(25)26/h2-6,8-9,11,13,15,22H,7,10,12H2,1H3,(H,29,34)(H,31,32,33)/t13-,15-,24-/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))
BDBM312929
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)c2cnc(OC(F)F)cn2)cs1
Show InChI InChI=1S/C24H22F2N6O4S2/c1-13-7-15-10-38-23(31-19(33)14-5-3-2-4-6-14)32-24(15,12-35-13)21-30-17(11-37-21)29-20(34)16-8-28-18(9-27-16)36-22(25)26/h2-6,8-9,11,13,15,22H,7,10,12H2,1H3,(H,29,34)(H,31,32,33)/t13-,15-,24-/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))
BDBM223338
PNG
(US9315520, 25 | US9605007, Example 25 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(cn2)C(F)F)cs1
Show InChI InChI=1S/C18H19F2N5O2S2/c1-9-4-11-6-29-17(21)25-18(11,8-27-9)16-24-13(7-28-16)23-15(26)12-3-2-10(5-22-12)14(19)20/h2-3,5,7,9,11,14H,4,6,8H2,1H3,(H2,21,25)(H,23,26)/t9-,11-,18-/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))
BDBM223380
PNG
(US9315520, 95 | US9605007, Example 95 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2nc(co2)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)13-20-9(3-25-13)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


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))
BDBM223337
PNG
(US9315520, 24 | US9605007, Example 24 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccn(C)n2)cs1
Show InChI InChI=1S/C16H20N6O2S2/c1-9-5-10-6-26-15(17)20-16(10,8-24-9)14-19-12(7-25-14)18-13(23)11-3-4-22(2)21-11/h3-4,7,9-10H,5-6,8H2,1-2H3,(H2,17,20)(H,18,23)/t9-,10-,16-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
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UniChem
US Patent
n/an/a 81n/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))
BDBM223374
PNG
(US9315520, 89 | US9605007, Example 89 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccn(CC#C)n2)cs1
Show InChI InChI=1S/C18H20N6O2S2/c1-3-5-24-6-4-13(23-24)15(25)20-14-9-27-16(21-14)18-10-26-11(2)7-12(18)8-28-17(19)22-18/h1,4,6,9,11-12H,5,7-8,10H2,2H3,(H2,19,22)(H,20,25)/t11-,12-,18-/m0/s1
PDB
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UniChem
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n/an/a 82n/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))
BDBM223390
PNG
(US9315520, 105 | US9605007, Example 105 | US974417...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)C23CC(C2)C3)cs1
Show InChI InChI=1S/C17H22N4O2S2/c1-9-2-11-6-25-15(18)21-17(11,8-23-9)14-20-12(7-24-14)19-13(22)16-3-10(4-16)5-16/h7,9-11H,2-6,8H2,1H3,(H2,18,21)(H,19,22)/t9-,10?,11-,16?,17-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 85n/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))
BDBM223326
PNG
(US9315520, 13 | US9605007, Example 13 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(F)cc2C)cs1
Show InChI InChI=1S/C18H20FN5O2S2/c1-9-3-12(19)5-21-14(9)15(25)22-13-7-27-16(23-13)18-8-26-10(2)4-11(18)6-28-17(20)24-18/h3,5,7,10-11H,4,6,8H2,1-2H3,(H2,20,24)(H,22,25)/t10-,11-,18-/m0/s1
PDB
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UniChem
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n/an/a 90n/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))
BDBM223365
PNG
(US9315520, 52 | US9605007, Example 52 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2noc(C)n2)cs1
Show InChI InChI=1S/C15H18N6O3S2/c1-7-3-9-4-26-14(16)20-15(9,6-23-7)13-19-10(5-25-13)18-12(22)11-17-8(2)24-21-11/h5,7,9H,3-4,6H2,1-2H3,(H2,16,20)(H,18,22)/t7-,9-,15-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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PC sid
UniChem
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n/an/a 91n/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))
BDBM313052
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)C2(CCC2)C#N)cs1
Show InChI InChI=1S/C17H21N5O2S2/c1-10-5-11-6-26-15(19)22-17(11,9-24-10)14-21-12(7-25-14)20-13(23)16(8-18)3-2-4-16/h7,10-11H,2-6,9H2,1H3,(H2,19,22)(H,20,23)/t10-,11-,17-/m0/s1
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n/an/a 94n/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))
BDBM223364
PNG
(US9315520, 51 | US9605007, Example 51 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2nc(C)no2)cs1
Show InChI InChI=1S/C15H18N6O3S2/c1-7-3-9-4-26-14(16)20-15(9,6-23-7)13-19-10(5-25-13)18-11(22)12-17-8(2)21-24-12/h5,7,9H,3-4,6H2,1-2H3,(H2,16,20)(H,18,22)/t7-,9-,15-/m0/s1
PDB
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n/an/a 98n/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))
BDBM336604
PNG
(US9744173, Comparator 1)
Show SMILES C[C@H]1C[C@H]2CSC(N)N[C@]2(CO1)c1ncc(NC(=O)c2ccc(OC(F)F)cn2)s1
Show InChI InChI=1S/C18H21F2N5O3S2/c1-9-4-10-7-29-17(21)25-18(10,8-27-9)15-23-6-13(30-15)24-14(26)12-3-2-11(5-22-12)28-16(19)20/h2-3,5-6,9-10,16-17,25H,4,7-8,21H2,1H3,(H,24,26)/t9-,10-,17?,18-/m0/s1
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n/an/a>100n/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))
BDBM223360
PNG
(US9315520, 47 | US9605007, Example 47 | US9744173,...)
Show SMILES COc1cnc(C(=O)Nc2csc(n2)[C@]23CO[C@@H](C)C[C@H]2CSC(N)=N3)c(C)c1
Show InChI InChI=1S/C19H23N5O3S2/c1-10-4-13(26-3)6-21-15(10)16(25)22-14-8-28-17(23-14)19-9-27-11(2)5-12(19)7-29-18(20)24-19/h4,6,8,11-12H,5,7,9H2,1-3H3,(H2,20,24)(H,22,25)/t11-,12-,19-/m0/s1
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n/an/a 101n/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))
BDBM223362
PNG
(US9315520, 49 | US9605007, Example 49 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2coc(C)n2)cs1
Show InChI InChI=1S/C16H19N5O3S2/c1-8-3-10-5-26-15(17)21-16(10,7-24-8)14-20-12(6-25-14)19-13(22)11-4-23-9(2)18-11/h4,6,8,10H,3,5,7H2,1-2H3,(H2,17,21)(H,19,22)/t8-,10-,16-/m0/s1
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n/an/a 103n/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))
BDBM223334
PNG
(US9315520, 21 | US9605007, Example 21 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(OC(F)F)cc2)cs1
Show InChI InChI=1S/C19H20F2N4O3S2/c1-10-6-12-7-30-18(22)25-19(12,9-27-10)16-24-14(8-29-16)23-15(26)11-2-4-13(5-3-11)28-17(20)21/h2-5,8,10,12,17H,6-7,9H2,1H3,(H2,22,25)(H,23,26)/t10-,12-,19-/m0/s1
PDB
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n/an/a 106n/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))
BDBM223333
PNG
(US9315520, 20 | US9605007, Example 20 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(OC(F)(F)F)cn2)cs1
Show InChI InChI=1S/C18H18F3N5O3S2/c1-9-4-10-6-31-16(22)26-17(10,8-28-9)15-25-13(7-30-15)24-14(27)12-3-2-11(5-23-12)29-18(19,20)21/h2-3,5,7,9-10H,4,6,8H2,1H3,(H2,22,26)(H,24,27)/t9-,10-,17-/m0/s1
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n/an/a 108n/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
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