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Compile Data Set for Download or QSAR

Found 295 hits with Last Name = 'o neill' and Initial = 'bt'   
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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

KEGG

UniProtKB/SwissProt

B.MOAD
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
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
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))
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))
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 US9605007 (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))
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
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))
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
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 US9605007 (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))
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

KEGG

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))
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

KEGG

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
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
PDB
MMDB

KEGG

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))
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
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
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

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))
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
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
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))
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

KEGG

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))
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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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 US9605007 (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
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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 US9605007 (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
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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))
BDBM342447
PNG
(N-{2-[(4aR,6R,8aR)-2- amino-6-(trifluoromethyl)- 4...)
Show SMILES Cc1nc(OC(F)F)cnc1C(=O)Nc1csc(n1)[C@]12CO[C@H](C[C@H]1COC(N)=N2)C(F)(F)F
Show InChI InChI=1S/C18H17F5N6O4S/c1-7-12(25-3-11(26-7)33-15(19)20)13(30)27-10-5-34-14(28-10)17-6-32-9(18(21,22)23)2-8(17)4-31-16(24)29-17/h3,5,8-9,15H,2,4,6H2,1H3,(H2,24,29)(H,27,30)/t8-,9+,17-/m0/s1
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n/an/a 13n/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))
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
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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 US9605007 (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
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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
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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))
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
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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))
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
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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))
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
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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))
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
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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))
BDBM223396
PNG
(US9315520, 7 | US9315520, Example 7 | US9605007, E...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(Cl)cn2)cs1
Show InChI InChI=1S/C17H18ClN5O2S2/c1-9-4-10-6-27-16(19)23-17(10,8-25-9)15-22-13(7-26-15)21-14(24)12-3-2-11(18)5-20-12/h2-3,5,7,9-10H,4,6,8H2,1H3,(H2,19,23)(H,21,24)/t9-,10-,17-/m0/s1
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n/an/a 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 US9605007 (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
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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))
BDBM312939
PNG
(Ex. 64 of US 8198269 | US9605007, Comparator 5)
Show SMILES NC1=N[C@]2(COCC[C@H]2CS1)c1cc(NC(=O)c2ccc(cn2)C#N)cs1
Show InChI InChI=1S/C18H17N5O2S2/c19-6-11-1-2-14(21-7-11)16(24)22-13-5-15(26-9-13)18-10-25-4-3-12(18)8-27-17(20)23-18/h1-2,5,7,9,12H,3-4,8,10H2,(H2,20,23)(H,22,24)/t12-,18-/m0/s1
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n/an/a 19n/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))
BDBM312940
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6-tetra...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(cn2)C#N)cs1
Show InChI InChI=1S/C18H18N6O2S2/c1-10-4-12-7-28-17(20)24-18(12,9-26-10)16-23-14(8-27-16)22-15(25)13-3-2-11(5-19)6-21-13/h2-3,6,8,10,12H,4,7,9H2,1H3,(H2,20,24)(H,22,25)/t10-,12-,18-/m0/s1
PDB
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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 US9605007 (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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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
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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))
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
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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))
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
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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))
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
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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))
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

KEGG

UniProtKB/SwissProt

B.MOAD
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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 US9605007 (2017)

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


(Homo sapiens (Human))
BDBM342449
PNG
(N-{2-[(4aR,6R,8aR)-2- amino-6-(trifluoromethyl)- 4...)
Show SMILES NC1=N[C@]2(CO[C@H](C[C@H]2CO1)C(F)(F)F)c1nc(NC(=O)c2ccc(cn2)C#N)cs1
Show InChI InChI=1S/C18H15F3N6O3S/c19-18(20,21)12-3-10-6-29-16(23)27-17(10,8-30-12)15-26-13(7-31-15)25-14(28)11-2-1-9(4-22)5-24-11/h1-2,5,7,10,12H,3,6,8H2,(H2,23,27)(H,25,28)/t10-,12+,17-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 27n/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
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
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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 US9605007 (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
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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
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
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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 US9605007 (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
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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
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
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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
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
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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
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
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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 US9605007 (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
PDB

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GoogleScholar
PC cid
PC sid
UniChem
US Patent
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 US9605007 (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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n/an/a 31n/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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