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Patent code US9744173

Compile Data Set for Download or QSAR
Found 132 hits of Enzyme Inhibition Constant Data   
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
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UniProtKB/SwissProt

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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


(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
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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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UniProtKB/SwissProt

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UniChem
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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
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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 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
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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))		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))		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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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
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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
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))		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))		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))		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 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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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
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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))		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
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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 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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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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PC sid
UniChem
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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
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UniProtKB/SwissProt

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PC sid
UniChem
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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))		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
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))		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))		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
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
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))		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
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))		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
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))		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
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
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
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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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))		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
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UniProtKB/SwissProt

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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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UniProtKB/SwissProt

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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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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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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
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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
PDB
MMDB

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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
MMDB

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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
Beta-secretase 1


(Homo sapiens (Human))		BDBM223353
PNG
(US9315520, 40 | US9605007, Example 40 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnn(C)n2)cs1
Show InChI InChI=1S/C15H19N7O2S2/c1-8-3-9-5-26-14(16)20-15(9,7-24-8)13-19-11(6-25-13)18-12(23)10-4-17-22(2)21-10/h4,6,8-9H,3,5,7H2,1-2H3,(H2,16,20)(H,18,23)/t8-,9-,15-/m0/s1
PDB
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n/an/a 134n/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))		BDBM223351
PNG
(US9315520, 38 | US9605007, Example 38 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2nc(C)oc2C(F)(F)F)cs1
Show InChI InChI=1S/C17H18F3N5O3S2/c1-7-3-9-4-30-15(21)25-16(9,6-27-7)14-24-10(5-29-14)23-13(26)11-12(17(18,19)20)28-8(2)22-11/h5,7,9H,3-4,6H2,1-2H3,(H2,21,25)(H,23,26)/t7-,9-,16-/m0/s1
PDB
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n/an/a 145n/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))		BDBM223328
PNG
(US9315520, 15 | US9605007, Example 15 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnc(cn2)C(F)F)cs1
Show InChI InChI=1S/C17H18F2N6O2S2/c1-8-2-9-5-29-16(20)25-17(9,7-27-8)15-24-12(6-28-15)23-14(26)11-4-21-10(3-22-11)13(18)19/h3-4,6,8-9,13H,2,5,7H2,1H3,(H2,20,25)(H,23,26)/t8-,9-,17-/m0/s1
PDB
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n/an/a 145n/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))		BDBM223331
PNG
(US9315520, 18 | US9605007, Example 18 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(F)cc2F)cs1
Show InChI InChI=1S/C17H17F2N5O2S2/c1-8-2-9-5-28-16(20)24-17(9,7-26-8)15-23-12(6-27-15)22-14(25)13-11(19)3-10(18)4-21-13/h3-4,6,8-9H,2,5,7H2,1H3,(H2,20,24)(H,22,25)/t8-,9-,17-/m0/s1
PDB
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n/an/a 153n/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))		BDBM223367
PNG
(US9315520, 54 | US9605007, Example 54 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnc(OCC3CC3)cn2)cs1
Show InChI InChI=1S/C20H24N6O3S2/c1-11-4-13-8-31-19(21)26-20(13,10-29-11)18-25-15(9-30-18)24-17(27)14-5-23-16(6-22-14)28-7-12-2-3-12/h5-6,9,11-13H,2-4,7-8,10H2,1H3,(H2,21,26)(H,24,27)/t11-,13-,20-/m0/s1
PDB
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n/an/a 161n/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))		BDBM223371
PNG
(US9315520, 58 | US9605007, Example 58 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnc(OCC(C)(F)F)cn2)cs1
Show InChI InChI=1S/C19H22F2N6O3S2/c1-10-3-11-6-32-17(22)27-19(11,9-29-10)16-26-13(7-31-16)25-15(28)12-4-24-14(5-23-12)30-8-18(2,20)21/h4-5,7,10-11H,3,6,8-9H2,1-2H3,(H2,22,27)(H,25,28)/t10-,11-,19-/m0/s1
PDB
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n/an/a 161n/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))		BDBM223375
PNG
(US9315520, 90 | US9605007, Example 90 | US9744173,...)
Show SMILES COCc1nc(co1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2
Show InChI InChI=1S/C17H21N5O4S2/c1-9-3-10-6-28-16(18)22-17(10,8-26-9)15-21-12(7-27-15)20-14(23)11-4-25-13(19-11)5-24-2/h4,7,9-10H,3,5-6,8H2,1-2H3,(H2,18,22)(H,20,23)/t9-,10-,17-/m0/s1
PDB
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n/an/a 175n/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))		BDBM223382
PNG
(US9315520, 97 | US9605007, Example 97 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(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)12-21-3-10(4-22-12)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
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n/an/a 177n/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))		BDBM223357
PNG
(US9315520, 44 | US9605007, Example 44 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(OC(C)(F)F)cn2)cs1
Show InChI InChI=1S/C19H21F2N5O3S2/c1-10-5-11-7-31-17(22)26-19(11,9-28-10)16-25-14(8-30-16)24-15(27)13-4-3-12(6-23-13)29-18(2,20)21/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H2,22,26)(H,24,27)/t10-,11-,19-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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n/an/a 185n/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))		BDBM223363
PNG
(US9315520, 50 | US9605007, Example 50 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2coc(n2)C(F)(F)F)cs1
Show InChI InChI=1S/C16H16F3N5O3S2/c1-7-2-8-4-29-14(20)24-15(8,6-27-7)13-23-10(5-28-13)22-11(25)9-3-26-12(21-9)16(17,18)19/h3,5,7-8H,2,4,6H2,1H3,(H2,20,24)(H,22,25)/t7-,8-,15-/m0/s1
PDB
MMDB

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n/an/a 189n/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))		BDBM223322
PNG
(US9315520, 9 | US9605007, Example 9 | US9744173, E...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(F)cn2)cs1
Show InChI InChI=1S/C17H18FN5O2S2/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
PDB
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UniProtKB/SwissProt

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n/an/a 189n/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))		BDBM223329
PNG
(US9315520, 16 | US9605007, Example 16 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnc(cn2)C(F)(F)F)cs1
Show InChI InChI=1S/C17H17F3N6O2S2/c1-8-2-9-5-30-15(21)26-16(9,7-28-8)14-25-12(6-29-14)24-13(27)10-3-23-11(4-22-10)17(18,19)20/h3-4,6,8-9H,2,5,7H2,1H3,(H2,21,26)(H,24,27)/t8-,9-,16-/m0/s1
PDB
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n/an/a 193n/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))		BDBM223376
PNG
(US9315520, 91 | US9605007, Example 91 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2coc(CC(F)(F)F)n2)cs1
Show InChI InChI=1S/C17H18F3N5O3S2/c1-8-2-9-5-30-15(21)25-16(9,7-28-8)14-24-11(6-29-14)23-13(26)10-4-27-12(22-10)3-17(18,19)20/h4,6,8-9H,2-3,5,7H2,1H3,(H2,21,25)(H,23,26)/t8-,9-,16-/m0/s1
PDB
MMDB

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n/an/a 215n/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))		BDBM223385
PNG
(US9315520, 100 | US9605007, Example 100 | US974417...)
Show SMILES COCC(F)(F)c1cnc(cn1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2
Show InChI InChI=1S/C19H22F2N6O3S2/c1-10-3-11-6-32-17(22)27-18(11,8-30-10)16-26-14(7-31-16)25-15(28)12-4-24-13(5-23-12)19(20,21)9-29-2/h4-5,7,10-11H,3,6,8-9H2,1-2H3,(H2,22,27)(H,25,28)/t10-,11-,18-/m0/s1
PDB
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n/an/a 220n/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))		BDBM223361
PNG
(US9315520, 48 | US9605007, Example 48 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(OC(F)F)nc2)cs1
Show InChI InChI=1S/C18H19F2N5O3S2/c1-9-4-11-6-30-17(21)25-18(11,8-27-9)15-24-12(7-29-15)23-14(26)10-2-3-13(22-5-10)28-16(19)20/h2-3,5,7,9,11,16H,4,6,8H2,1H3,(H2,21,25)(H,23,26)/t9-,11-,18-/m0/s1
PDB
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n/an/a 232n/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))		BDBM223332
PNG
(US9315520, 19 | US9605007, Example 19 | US9744173,...)
Show SMILES COc1ccc(nc1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2
Show InChI InChI=1S/C18H21N5O3S2/c1-10-5-11-7-28-17(19)23-18(11,9-26-10)16-22-14(8-27-16)21-15(24)13-4-3-12(25-2)6-20-13/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H2,19,23)(H,21,24)/t10-,11-,18-/m0/s1
PDB
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n/an/a 259n/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))		BDBM223325
PNG
(US9315520, 12 | US9605007, Example 12 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnc(OCC(F)F)cn2)cs1
Show InChI InChI=1S/C18H20F2N6O3S2/c1-9-2-10-6-31-17(21)26-18(10,8-29-9)16-25-13(7-30-16)24-15(27)11-3-23-14(4-22-11)28-5-12(19)20/h3-4,7,9-10,12H,2,5-6,8H2,1H3,(H2,21,26)(H,24,27)/t9-,10-,18-/m0/s1
PDB
MMDB

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n/an/a 280n/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))		BDBM223388
PNG
(US9315520, 103 | US9605007, Example 103 | US974417...)
Show SMILES COCC(F)(F)c1ccc(nc1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2
Show InChI InChI=1S/C20H23F2N5O3S2/c1-11-5-13-7-32-18(23)27-19(13,9-30-11)17-26-15(8-31-17)25-16(28)14-4-3-12(6-24-14)20(21,22)10-29-2/h3-4,6,8,11,13H,5,7,9-10H2,1-2H3,(H2,23,27)(H,25,28)/t11-,13-,19-/m0/s1
PDB
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n/an/a 282n/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))		BDBM223389
PNG
(US9315520, 104 | US9605007, Example 104 | US974417...)
Show SMILES CCC(F)(F)Oc1ccc(nc1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2
Show InChI InChI=1S/C20H23F2N5O3S2/c1-3-20(21,22)30-13-4-5-14(24-7-13)16(28)25-15-9-31-17(26-15)19-10-29-11(2)6-12(19)8-32-18(23)27-19/h4-5,7,9,11-12H,3,6,8,10H2,1-2H3,(H2,23,27)(H,25,28)/t11-,12-,19-/m0/s1
PDB
MMDB

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n/an/a 308n/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))		BDBM223324
PNG
(US9315520, 11 | US9605007, Example 11 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnc(CF)cn2)cs1
Show InChI InChI=1S/C17H19FN6O2S2/c1-9-2-10-6-28-16(19)24-17(10,8-26-9)15-23-13(7-27-15)22-14(25)12-5-20-11(3-18)4-21-12/h4-5,7,9-10H,2-3,6,8H2,1H3,(H2,19,24)(H,22,25)/t9-,10-,17-/m0/s1
PDB
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n/an/a 315n/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))		BDBM223359
PNG
(US9315520, 46 | US9605007, Example 46 | US9744173,...)
Show SMILES COc1cnc(C(=O)Nc2csc(n2)[C@]23CO[C@@H](C)C[C@H]2CSC(N)=N3)c(C)n1
Show InChI InChI=1S/C18H22N6O3S2/c1-9-4-11-6-29-17(19)24-18(11,8-27-9)16-23-12(7-28-16)22-15(25)14-10(2)21-13(26-3)5-20-14/h5,7,9,11H,4,6,8H2,1-3H3,(H2,19,24)(H,22,25)/t9-,11-,18-/m0/s1
PDB
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n/an/a 320n/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))		BDBM223355
PNG
(US9315520, 42 | US9605007, Example 42 | US9744173,...)
Show SMILES CCc1nc(co1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2
Show InChI InChI=1S/C17H21N5O3S2/c1-3-13-19-11(5-24-13)14(23)20-12-7-26-15(21-12)17-8-25-9(2)4-10(17)6-27-16(18)22-17/h5,7,9-10H,3-4,6,8H2,1-2H3,(H2,18,22)(H,20,23)/t9-,10-,17-/m0/s1
PDB
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n/an/a 341n/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))		BDBM223391
PNG
(US9315520, 106 | US9605007, Example 106 | US974417...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)C2(CC2)C#N)cs1
Show InChI InChI=1S/C16H19N5O2S2/c1-9-4-10-5-25-14(18)21-16(10,8-23-9)13-20-11(6-24-13)19-12(22)15(7-17)2-3-15/h6,9-10H,2-5,8H2,1H3,(H2,18,21)(H,19,22)/t9-,10-,16-/m0/s1
PDB
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n/an/a 348n/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))		BDBM223369
PNG
(US9315520, 56 | US9605007, Example 56 | US9744173,...)
Show SMILES C[C@@H](F)COc1cnc(cn1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2
Show InChI InChI=1S/C19H23FN6O3S2/c1-10(20)6-28-15-5-22-13(4-23-15)16(27)24-14-8-30-17(25-14)19-9-29-11(2)3-12(19)7-31-18(21)26-19/h4-5,8,10-12H,3,6-7,9H2,1-2H3,(H2,21,26)(H,24,27)/t10-,11+,12+,19+/m1/s1
PDB
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n/an/a 360n/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))		BDBM223354
PNG
(US9315520, 41 | US9605007, Example 41 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cc(C)nn2C)cs1
Show InChI InChI=1S/C17H22N6O2S2/c1-9-4-12(23(3)22-9)14(24)19-13-7-26-15(20-13)17-8-25-10(2)5-11(17)6-27-16(18)21-17/h4,7,10-11H,5-6,8H2,1-3H3,(H2,18,21)(H,19,24)/t10-,11-,17-/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))		BDBM223352
PNG
(US9315520, 39 | US9605007, Example 39 | US9744173,...)
Show SMILES CCc1cc(C(=O)Nc2csc(n2)[C@]23CO[C@@H](C)C[C@H]2CSC(N)=N3)n(C)n1
Show InChI InChI=1S/C18H24N6O2S2/c1-4-12-6-13(24(3)23-12)15(25)20-14-8-27-16(21-14)18-9-26-10(2)5-11(18)7-28-17(19)22-18/h6,8,10-11H,4-5,7,9H2,1-3H3,(H2,19,22)(H,20,25)/t10-,11-,18-/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))		BDBM223370
PNG
(US9315520, 57 | US9744173, Example 57)
Show SMILES C[C@H](F)COc1cnc(cn1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2
Show InChI InChI=1S/C19H23FN6O3S2/c1-10(20)6-28-15-5-22-13(4-23-15)16(27)24-14-8-30-17(25-14)19-9-29-11(2)3-12(19)7-31-18(21)26-19/h4-5,8,10-12H,3,6-7,9H2,1-2H3,(H2,21,26)(H,24,27)/t10-,11-,12-,19-/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))		BDBM223378
PNG
(US9315520, 93 | US9605007, Example 93 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)C2CCC2)cs1
Show InChI InChI=1S/C16H22N4O2S2/c1-9-5-11-6-24-15(17)20-16(11,8-22-9)14-19-12(7-23-14)18-13(21)10-3-2-4-10/h7,9-11H,2-6,8H2,1H3,(H2,17,20)(H,18,21)/t9-,11-,16-/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))		BDBM223372
PNG
(US9315520, 87 | US9605007, Example 87 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccn(CC(F)F)n2)cs1
Show InChI InChI=1S/C17H20F2N6O2S2/c1-9-4-10-6-29-16(20)23-17(10,8-27-9)15-22-13(7-28-15)21-14(26)11-2-3-25(24-11)5-12(18)19/h2-3,7,9-10,12H,4-6,8H2,1H3,(H2,20,23)(H,21,26)/t9-,10-,17-/m0/s1
PDB
MMDB

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n/an/a 398n/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))		BDBM223373
PNG
(US9315520, 88 | US9605007, Example 88 | US9744173,...)
Show SMILES COCCn1ccc(n1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2
Show InChI InChI=1S/C18H24N6O3S2/c1-11-7-12-8-29-17(19)22-18(12,10-27-11)16-21-14(9-28-16)20-15(25)13-3-4-24(23-13)5-6-26-2/h3-4,9,11-12H,5-8,10H2,1-2H3,(H2,19,22)(H,20,25)/t11-,12-,18-/m0/s1
PDB
MMDB

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UniChem
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n/an/a 418n/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))		BDBM223356
PNG
(US9315520, 43 | US9605007, Example 43 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncn(C)n2)cs1
Show InChI InChI=1S/C15H19N7O2S2/c1-8-3-9-4-26-14(16)20-15(9,6-24-8)13-19-10(5-25-13)18-12(23)11-17-7-22(2)21-11/h5,7-9H,3-4,6H2,1-2H3,(H2,16,20)(H,18,23)/t8-,9-,15-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 435n/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))		BDBM313045
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(OCC#N)cn2)cs1
Show InChI InChI=1S/C19H20N6O3S2/c1-11-6-12-8-30-18(21)25-19(12,10-28-11)17-24-15(9-29-17)23-16(26)14-3-2-13(7-22-14)27-5-4-20/h2-3,7,9,11-12H,5-6,8,10H2,1H3,(H2,21,25)(H,23,26)/t11-,12-,19-/m0/s1
PDB
MMDB

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n/an/a 447n/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))		BDBM223394
PNG
(US9315520, 109 | US9605007, Example 109 | US974417...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)C2(C)CCC2)cs1
Show InChI InChI=1S/C17H24N4O2S2/c1-10-6-11-7-25-15(18)21-17(11,9-23-10)14-20-12(8-24-14)19-13(22)16(2)4-3-5-16/h8,10-11H,3-7,9H2,1-2H3,(H2,18,21)(H,19,22)/t10-,11-,17-/m0/s1
PDB
MMDB

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n/an/a 461n/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))		BDBM223392
PNG
(US9315520, 107 | US9605007, Example 107 | US974417...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)C2CC2)cs1
Show InChI InChI=1S/C15H20N4O2S2/c1-8-4-10-5-23-14(16)19-15(10,7-21-8)13-18-11(6-22-13)17-12(20)9-2-3-9/h6,8-10H,2-5,7H2,1H3,(H2,16,19)(H,17,20)/t8-,10-,15-/m0/s1
PDB
MMDB

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n/an/a 475n/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))		BDBM223350
PNG
(US9315520, 37 | US9605007, Example 37 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(OCC(F)F)cn2)cs1
Show InChI InChI=1S/C19H21F2N5O3S2/c1-10-4-11-7-31-18(22)26-19(11,9-29-10)17-25-15(8-30-17)24-16(27)13-3-2-12(5-23-13)28-6-14(20)21/h2-3,5,8,10-11,14H,4,6-7,9H2,1H3,(H2,22,26)(H,24,27)/t10-,11-,19-/m0/s1
PDB
MMDB

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n/an/a 485n/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))		BDBM223368
PNG
(US9315520, 55 | US9605007, Example 55 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnc(OC3CC3)cn2)cs1
Show InChI InChI=1S/C19H22N6O3S2/c1-10-4-11-7-30-18(20)25-19(11,9-27-10)17-24-14(8-29-17)23-16(26)13-5-22-15(6-21-13)28-12-2-3-12/h5-6,8,10-12H,2-4,7,9H2,1H3,(H2,20,25)(H,23,26)/t10-,11-,19-/m0/s1
PDB
MMDB

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n/an/a 519n/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))		BDBM223323
PNG
(US9315520, 10 | US9605007, Example 10 | US9744173,...)
Show SMILES COc1cnc(cn1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2
Show InChI InChI=1S/C17H20N6O3S2/c1-9-3-10-6-28-16(18)23-17(10,8-26-9)15-22-12(7-27-15)21-14(24)11-4-20-13(25-2)5-19-11/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,18,23)(H,21,24)/t9-,10-,17-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 536n/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))		BDBM336560
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccncn2)cs1
Show InChI InChI=1S/C16H18N6O2S2/c1-9-4-10-5-26-15(17)22-16(10,7-24-9)14-21-12(6-25-14)20-13(23)11-2-3-18-8-19-11/h2-3,6,8-10H,4-5,7H2,1H3,(H2,17,22)(H,20,23)/t9-,10-,16-/m0/s1
PDB
MMDB

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UniChem
US Patent
n/an/a 575n/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))		BDBM223341
PNG
(US9315520, 28 | US9605007, Example 28 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnccn2)cs1
Show InChI InChI=1S/C16H18N6O2S2/c1-9-4-10-6-26-15(17)22-16(10,8-24-9)14-21-12(7-25-14)20-13(23)11-5-18-2-3-19-11/h2-3,5,7,9-10H,4,6,8H2,1H3,(H2,17,22)(H,20,23)/t9-,10-,16-/m0/s1
PDB
MMDB

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n/an/a 647n/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))		BDBM336577
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnn(c2)C(F)F)cs1
Show InChI InChI=1S/C16H18F2N6O2S2/c1-8-2-10-5-28-15(19)23-16(10,7-26-8)13-22-11(6-27-13)21-12(25)9-3-20-24(4-9)14(17)18/h3-4,6,8,10,14H,2,5,7H2,1H3,(H2,19,23)(H,21,25)/t8-,10-,16-/m0/s1
PDB
MMDB

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n/an/a 671n/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))		BDBM336553
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2oc(C)nc2C)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)19-10(3)25-13/h6,8,11H,4-5,7H2,1-3H3,(H2,18,22)(H,20,23)/t8-,11-,17-/m0/s1
PDB
MMDB

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n/an/a 740n/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))		BDBM336571
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccon2)cs1
Show InChI InChI=1S/C15H17N5O3S2/c1-8-4-9-5-25-14(16)19-15(9,7-22-8)13-18-11(6-24-13)17-12(21)10-2-3-23-20-10/h2-3,6,8-9H,4-5,7H2,1H3,(H2,16,19)(H,17,21)/t8-,9-,15-/m0/s1
PDB
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n/an/a 777n/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))		BDBM336327
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(F)cc2C)cs1
Show InChI InChI=1S/C19H21FN4O2S2/c1-10-5-13(20)3-4-14(10)16(25)22-15-8-27-17(23-15)19-9-26-11(2)6-12(19)7-28-18(21)24-19/h3-5,8,11-12H,6-7,9H2,1-2H3,(H2,21,24)(H,22,25)/t11-,12-,19-/m0/s1
PDB
MMDB

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n/an/a 866n/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))		BDBM223336
PNG
(US9315520, 23 | US9605007, Example 23 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cc3ccccn3n2)cs1
Show InChI InChI=1S/C19H20N6O2S2/c1-11-6-12-8-29-18(20)23-19(12,10-27-11)17-22-15(9-28-17)21-16(26)14-7-13-4-2-3-5-25(13)24-14/h2-5,7,9,11-12H,6,8,10H2,1H3,(H2,20,23)(H,21,26)/t11-,12-,19-/m0/s1
PDB
MMDB

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n/an/a 1.00E+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))		BDBM336573
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncccn2)cs1
Show InChI InChI=1S/C16H18N6O2S2/c1-9-5-10-6-26-15(17)22-16(10,8-24-9)14-21-11(7-25-14)20-13(23)12-18-3-2-4-19-12/h2-4,7,9-10H,5-6,8H2,1H3,(H2,17,22)(H,20,23)/t9-,10-,16-/m0/s1
PDB
MMDB

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n/an/a 1.08E+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))		BDBM336576
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnc(cn2)C2CC2)cs1
Show InChI InChI=1S/C19H22N6O2S2/c1-10-4-12-7-29-18(20)25-19(12,9-27-10)17-24-15(8-28-17)23-16(26)14-6-21-13(5-22-14)11-2-3-11/h5-6,8,10-12H,2-4,7,9H2,1H3,(H2,20,25)(H,23,26)/t10-,12-,19-/m0/s1
PDB
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n/an/a 1.08E+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))		BDBM223340
PNG
(US9315520, 27 | US9605007, Example 27 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2coc(n2)C2CC2)cs1
Show InChI InChI=1S/C18H21N5O3S2/c1-9-4-11-6-28-17(19)23-18(11,8-26-9)16-22-13(7-27-16)21-14(24)12-5-25-15(20-12)10-2-3-10/h5,7,9-11H,2-4,6,8H2,1H3,(H2,19,23)(H,21,24)/t9-,11-,18-/m0/s1
PDB
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n/an/a 1.31E+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))		BDBM223345
PNG
(US9315520, 32 | US9605007, Example 32 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cc(on2)C(F)(F)F)cs1
Show InChI InChI=1S/C16H16F3N5O3S2/c1-7-2-8-4-29-14(20)23-15(8,6-26-7)13-22-11(5-28-13)21-12(25)9-3-10(27-24-9)16(17,18)19/h3,5,7-8H,2,4,6H2,1H3,(H2,20,23)(H,21,25)/t7-,8-,15-/m0/s1
PDB
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AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.40E+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))		BDBM223349
PNG
(US9315520, 36 | US9605007, Example 36 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(=O)n(C)c2)cs1
Show InChI InChI=1S/C18H21N5O3S2/c1-10-5-12-7-28-17(19)22-18(12,9-26-10)16-21-13(8-27-16)20-15(25)11-3-4-14(24)23(2)6-11/h3-4,6,8,10,12H,5,7,9H2,1-2H3,(H2,19,22)(H,20,25)/t10-,12-,18-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 1.41E+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))		BDBM223347
PNG
(US9315520, 34 | US9605007, Example 34 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cc(nn2C)C2CCC2)cs1
Show InChI InChI=1S/C20H26N6O2S2/c1-11-6-13-8-30-19(21)24-20(13,10-28-11)18-23-16(9-29-18)22-17(27)15-7-14(25-26(15)2)12-4-3-5-12/h7,9,11-13H,3-6,8,10H2,1-2H3,(H2,21,24)(H,22,27)/t11-,13-,20-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem
US Patent
n/an/a 1.48E+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))		BDBM336572
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)C2CC(F)(F)C2)cs1
Show InChI InChI=1S/C16H20F2N4O2S2/c1-8-2-10-5-26-14(19)22-16(10,7-24-8)13-21-11(6-25-13)20-12(23)9-3-15(17,18)4-9/h6,8-10H,2-5,7H2,1H3,(H2,19,22)(H,20,23)/t8-,10-,16-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 1.49E+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))		BDBM336578
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccn(n2)C2CC2)cs1
Show InChI InChI=1S/C18H22N6O2S2/c1-10-6-11-7-28-17(19)22-18(11,9-26-10)16-21-14(8-27-16)20-15(25)13-4-5-24(23-13)12-2-3-12/h4-5,8,10-12H,2-3,6-7,9H2,1H3,(H2,19,22)(H,20,25)/t10-,11-,18-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 1.66E+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))		BDBM336555
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES CC(C)n1cnc(c1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2
Show InChI InChI=1S/C18H24N6O2S2/c1-10(2)24-5-13(20-9-24)15(25)21-14-7-27-16(22-14)18-8-26-11(3)4-12(18)6-28-17(19)23-18/h5,7,9-12H,4,6,8H2,1-3H3,(H2,19,23)(H,21,25)/t11-,12-,18-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 1.83E+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))		BDBM223342
PNG
(US9315520, 29 | US9605007, Example 29 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cn(C)nc2C)cs1
Show InChI InChI=1S/C17H22N6O2S2/c1-9-4-11-6-27-16(18)21-17(11,8-25-9)15-20-13(7-26-15)19-14(24)12-5-23(3)22-10(12)2/h5,7,9,11H,4,6,8H2,1-3H3,(H2,18,21)(H,19,24)/t9-,11-,17-/m0/s1
PDB
MMDB

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UniChem
US Patent
n/an/a 1.99E+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))		BDBM336562
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnc(C)cn2)cs1
Show InChI InChI=1S/C17H20N6O2S2/c1-9-4-20-12(5-19-9)14(24)21-13-7-26-15(22-13)17-8-25-10(2)3-11(17)6-27-16(18)23-17/h4-5,7,10-11H,3,6,8H2,1-2H3,(H2,18,23)(H,21,24)/t10-,11-,17-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 2.11E+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))		BDBM223343
PNG
(US9315520, 30 | US9605007, Example 30 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cccnn2)cs1
Show InChI InChI=1S/C16H18N6O2S2/c1-9-5-10-6-26-15(17)21-16(10,8-24-9)14-20-12(7-25-14)19-13(23)11-3-2-4-18-22-11/h2-4,7,9-10H,5-6,8H2,1H3,(H2,17,21)(H,19,23)/t9-,10-,16-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 2.16E+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))		BDBM336558
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cc(C)on2)cs1
Show InChI InChI=1S/C16H19N5O3S2/c1-8-3-10-5-26-15(17)20-16(10,7-23-8)14-19-12(6-25-14)18-13(22)11-4-9(2)24-21-11/h4,6,8,10H,3,5,7H2,1-2H3,(H2,17,20)(H,18,22)/t8-,10-,16-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 2.62E+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))		BDBM336575
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cc(Cl)n(C)n2)cs1
Show InChI InChI=1S/C16H19ClN6O2S2/c1-8-3-9-5-27-15(18)21-16(9,7-25-8)14-20-12(6-26-14)19-13(24)10-4-11(17)23(2)22-10/h4,6,8-9H,3,5,7H2,1-2H3,(H2,18,21)(H,19,24)/t8-,9-,16-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 3.38E+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))		BDBM223344
PNG
(US9315520, 31 | US9605007, Example 31 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cc(on2)C2CC2)cs1
Show InChI InChI=1S/C18H21N5O3S2/c1-9-4-11-6-28-17(19)22-18(11,8-25-9)16-21-14(7-27-16)20-15(24)12-5-13(26-23-12)10-2-3-10/h5,7,9-11H,2-4,6,8H2,1H3,(H2,19,22)(H,20,24)/t9-,11-,18-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 3.82E+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))		BDBM336554
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cn(C)nc2C(F)(F)F)cs1
Show InChI InChI=1S/C17H19F3N6O2S2/c1-8-3-9-5-30-15(21)24-16(9,7-28-8)14-23-11(6-29-14)22-13(27)10-4-26(2)25-12(10)17(18,19)20/h4,6,8-9H,3,5,7H2,1-2H3,(H2,21,24)(H,22,27)/t8-,9-,16-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 3.84E+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))		BDBM336557
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnn(C)c2)cs1
Show InChI InChI=1S/C16H20N6O2S2/c1-9-3-11-6-26-15(17)21-16(11,8-24-9)14-20-12(7-25-14)19-13(23)10-4-18-22(2)5-10/h4-5,7,9,11H,3,6,8H2,1-2H3,(H2,17,21)(H,19,23)/t9-,11-,16-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 3.94E+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))		BDBM336579
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccnn2C2CC2)cs1
Show InChI InChI=1S/C18H22N6O2S2/c1-10-6-11-7-28-17(19)23-18(11,9-26-10)16-22-14(8-27-16)21-15(25)13-4-5-20-24(13)12-2-3-12/h4-5,8,10-12H,2-3,6-7,9H2,1H3,(H2,19,23)(H,21,25)/t10-,11-,18-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 4.24E+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))		BDBM336568
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncnn2C)cs1
Show InChI InChI=1S/C15H19N7O2S2/c1-8-3-9-4-26-14(16)21-15(9,6-24-8)13-20-10(5-25-13)19-12(23)11-17-7-18-22(11)2/h5,7-9H,3-4,6H2,1-2H3,(H2,16,21)(H,19,23)/t8-,9-,15-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 4.56E+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))		BDBM336561
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cc(C)no2)cs1
Show InChI InChI=1S/C16H19N5O3S2/c1-8-3-11(24-21-8)13(22)18-12-6-25-14(19-12)16-7-23-9(2)4-10(16)5-26-15(17)20-16/h3,6,9-10H,4-5,7H2,1-2H3,(H2,17,20)(H,18,22)/t9-,10-,16-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 5.04E+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))		BDBM223348
PNG
(US9315520, 35 | US9605007, Example 35 | US9744173,...)
Show SMILES COCc1cc(no1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2
Show InChI InChI=1S/C17H21N5O4S2/c1-9-3-10-6-28-16(18)21-17(10,8-25-9)15-20-13(7-27-15)19-14(23)12-4-11(5-24-2)26-22-12/h4,7,9-10H,3,5-6,8H2,1-2H3,(H2,18,21)(H,19,23)/t9-,10-,17-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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PC sid
UniChem
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n/an/a 5.86E+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))		BDBM336563
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cc3CCCn3n2)cs1
Show InChI InChI=1S/C18H22N6O2S2/c1-10-5-11-7-28-17(19)22-18(11,9-26-10)16-21-14(8-27-16)20-15(25)13-6-12-3-2-4-24(12)23-13/h6,8,10-11H,2-5,7,9H2,1H3,(H2,19,22)(H,20,25)/t10-,11-,18-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 6.20E+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))		BDBM336566
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES CCn1cc(cn1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2
Show InChI InChI=1S/C17H22N6O2S2/c1-3-23-6-11(5-19-23)14(24)20-13-8-26-15(21-13)17-9-25-10(2)4-12(17)7-27-16(18)22-17/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H2,18,22)(H,20,24)/t10-,12-,17-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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UniChem
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n/an/a 7.48E+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))		BDBM336574
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnn(c2)C2CC2)cs1
Show InChI InChI=1S/C18H22N6O2S2/c1-10-4-12-7-28-17(19)23-18(12,9-26-10)16-22-14(8-27-16)21-15(25)11-5-20-24(6-11)13-2-3-13/h5-6,8,10,12-13H,2-4,7,9H2,1H3,(H2,19,23)(H,21,25)/t10-,12-,18-/m0/s1
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UniChem
US Patent
n/an/a 8.07E+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))		BDBM336565
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES CCc1cc(on1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2
Show InChI InChI=1S/C17H21N5O3S2/c1-3-11-5-12(25-22-11)14(23)19-13-7-26-15(20-13)17-8-24-9(2)4-10(17)6-27-16(18)21-17/h5,7,9-10H,3-4,6,8H2,1-2H3,(H2,18,21)(H,19,23)/t9-,10-,17-/m0/s1
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n/an/a 9.26E+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))		BDBM336556
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES CC(C)Cc1cc(no1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2
Show InChI InChI=1S/C19H25N5O3S2/c1-10(2)4-13-6-14(24-27-13)16(25)21-15-8-28-17(22-15)19-9-26-11(3)5-12(19)7-29-18(20)23-19/h6,8,10-12H,4-5,7,9H2,1-3H3,(H2,20,23)(H,21,25)/t11-,12-,19-/m0/s1
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n/an/a 9.69E+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))		BDBM336564
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES CC(C)c1cc(C(=O)Nc2csc(n2)[C@]23CO[C@@H](C)C[C@H]2CSC(N)=N3)n(C)n1
Show InChI InChI=1S/C19H26N6O2S2/c1-10(2)13-6-14(25(4)24-13)16(26)21-15-8-28-17(22-15)19-9-27-11(3)5-12(19)7-29-18(20)23-19/h6,8,10-12H,5,7,9H2,1-4H3,(H2,20,23)(H,21,26)/t11-,12-,19-/m0/s1
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n/an/a 1.04E+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))		BDBM336567
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cc(C)n(C)n2)cs1
Show InChI InChI=1S/C17H22N6O2S2/c1-9-4-12(22-23(9)3)14(24)19-13-7-26-15(20-13)17-8-25-10(2)5-11(17)6-27-16(18)21-17/h4,7,10-11H,5-6,8H2,1-3H3,(H2,18,21)(H,19,24)/t10-,11-,17-/m0/s1
PDB
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n/an/a 1.24E+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
Cytochrome P450 2D6


(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
PDB

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UniChem
US Patent
n/an/a 1.40E+4n/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))		BDBM336580
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES CC(C)c1nc(co1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2
Show InChI InChI=1S/C18H23N5O3S2/c1-9(2)15-20-12(5-25-15)14(24)21-13-7-27-16(22-13)18-8-26-10(3)4-11(18)6-28-17(19)23-18/h5,7,9-11H,4,6,8H2,1-3H3,(H2,19,23)(H,21,24)/t10-,11-,18-/m0/s1
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n/an/a 1.62E+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))		BDBM336569
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cn(C)cn2)cs1
Show InChI InChI=1S/C16H20N6O2S2/c1-9-3-10-5-26-15(17)21-16(10,7-24-9)14-20-12(6-25-14)19-13(23)11-4-22(2)8-18-11/h4,6,8-10H,3,5,7H2,1-2H3,(H2,17,21)(H,19,23)/t9-,10-,16-/m0/s1
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n/an/a 1.82E+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))		BDBM336570
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cn(C)nn2)cs1
Show InChI InChI=1S/C15H19N7O2S2/c1-8-3-9-5-26-14(16)19-15(9,7-24-8)13-18-11(6-25-13)17-12(23)10-4-22(2)21-20-10/h4,6,8-9H,3,5,7H2,1-2H3,(H2,16,19)(H,17,23)/t8-,9-,15-/m0/s1
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n/an/a 2.81E+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))		BDBM223346
PNG
(US9315520, 33 | US9605007, Example 33 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cn(cn2)C2CCC2)cs1
Show InChI InChI=1S/C19H24N6O2S2/c1-11-5-12-7-29-18(20)24-19(12,9-27-11)17-23-15(8-28-17)22-16(26)14-6-25(10-21-14)13-3-2-4-13/h6,8,10-13H,2-5,7,9H2,1H3,(H2,20,24)(H,22,26)/t11-,12-,19-/m0/s1
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n/an/a 3.41E+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))		BDBM336559
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6- | US...)
Show SMILES CC(C)Cc1cc(nn1C)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2
Show InChI InChI=1S/C20H28N6O2S2/c1-11(2)5-14-7-15(25-26(14)4)17(27)22-16-9-29-18(23-16)20-10-28-12(3)6-13(20)8-30-19(21)24-20/h7,9,11-13H,5-6,8,10H2,1-4H3,(H2,21,24)(H,22,27)/t12-,13-,20-/m0/s1
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n/an/a 5.10E+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
Cytochrome P450 2D6


(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
PDB

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n/an/a>3.00E+7n/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))		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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n/an/a>3.00E+7n/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))		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

UniProtKB/SwissProt

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US Patent
n/an/a>3.00E+7n/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))		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
PDB

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n/an/a>3.00E+7n/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
* indicates data uncertainty>20%