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Compile Data Set for Download or QSAR

Found 295 hits with Last Name = 'o neill' and Initial = 'bt'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM312935
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6-tetra...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2coc(CF)n2)cs1 |c:7|
PDB
MMDB

KEGG

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US Patent
n/an/a 0.700n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9605007 (2017)


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


(Homo sapiens (Human))
BDBM312938
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6-tetra...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccn(n2)C(F)F)cs1 |c:7|
PDB
MMDB

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n/an/a 0.900n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9605007 (2017)


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


(Homo sapiens (Human))
BDBM223358
PNG
(US9315520, Comparator 7 | US9605007, Comparator 7 ...)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |c:5|
Show InChI InChI=1S/C20H20ClFN4O2S/c1-11-6-12-9-29-19(23)26-20(12,10-28-11)15-7-14(3-4-16(15)22)25-18(27)17-5-2-13(21)8-24-17/h2-5,7-8,11-12H,6,9-10H2,1H3,(H2,23,26)(H,25,27)/t11-,12-,20-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9605007 (2017)


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


(Homo sapiens (Human))
BDBM223358
PNG
(US9315520, Comparator 7 | US9605007, Comparator 7 ...)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |c:5|
Show InChI InChI=1S/C20H20ClFN4O2S/c1-11-6-12-9-29-19(23)26-20(12,10-28-11)15-7-14(3-4-16(15)22)25-18(27)17-5-2-13(21)8-24-17/h2-5,7-8,11-12H,6,9-10H2,1H3,(H2,23,26)(H,25,27)/t11-,12-,20-/m0/s1
PDB
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9744173 (2017)


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


(Homo sapiens (Human))
BDBM223381
PNG
(US9315520, 96 | US9605007, Example 96 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2nn(cc2C)C(F)F)cs1 |r,c:7|
Show InChI InChI=1/C17H20F2N6O2S2/c1-8-4-25(15(18)19)24-12(8)13(26)21-11-6-28-14(22-11)17-7-27-9(2)3-10(17)5-29-16(20)23-17/h4,6,9-10,15H,3,5,7H2,1-2H3,(H2,20,23)(H,21,26)/t9-,10-,17-/s2
PDB
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9744173 (2017)


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


(Homo sapiens (Human))
BDBM223381
PNG
(US9315520, 96 | US9605007, Example 96 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2nn(cc2C)C(F)F)cs1 |r,c:7|
Show InChI InChI=1/C17H20F2N6O2S2/c1-8-4-25(15(18)19)24-12(8)13(26)21-11-6-28-14(22-11)17-7-27-9(2)3-10(17)5-29-16(20)23-17/h4,6,9-10,15H,3,5,7H2,1-2H3,(H2,20,23)(H,21,26)/t9-,10-,17-/s2
PDB
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9605007 (2017)


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


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



Pfizer Inc.

US Patent




US Patent US9744173 (2017)


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


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



Pfizer Inc.

US Patent




US Patent US9605007 (2017)


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


(Homo sapiens (Human))
BDBM312941
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6-tetra...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2nn(cc2Cl)C(F)F)cs1 |c:7|
PDB
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9605007 (2017)


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


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



Pfizer Inc.

US Patent




US Patent US9744173 (2017)


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


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



PFIZER INC.

US Patent




US Patent US9771379 (2017)


BindingDB Entry DOI: 10.7270/Q2R78HC1
More data for this
Ligand-Target Pair
Beta-secretase 1


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



Pfizer Inc.

US Patent




US Patent US9744173 (2017)


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


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



Pfizer Inc.

US Patent




US Patent US9605007 (2017)


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


(Homo sapiens (Human))
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 |r,c:16|
PDB
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n/an/a 7n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9744173 (2017)


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


(Homo sapiens (Human))
BDBM312934
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6-tetra...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnc(OC(F)F)cn2)cs1 |c:7|
PDB
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n/an/a 7.30n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9605007 (2017)


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


(Homo sapiens (Human))
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 |r,c:16|
PDB
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n/an/a 9n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9744173 (2017)


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


(Homo sapiens (Human))
BDBM312936
PNG
(US9605007, Comparator 3 | US9744173, Comparator 4)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |r,c:7|
PDB
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n/an/a 9n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9744173 (2017)


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


(Homo sapiens (Human))
BDBM223406
PNG
(US9315520, Comparator 4 | US9605007, Comparator 4)
Show SMILES [H][C@@]12CCOC[C@@]1(N=C(N)SC2)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |t:8|
Show InChI InChI=1S/C20H19F3N4O3S/c21-15-3-1-12(26-17(28)16-4-2-13(8-25-16)30-18(22)23)7-14(15)20-10-29-6-5-11(20)9-31-19(24)27-20/h1-4,7-8,11,18H,5-6,9-10H2,(H2,24,27)(H,26,28)/t11-,20-/m0/s1
PDB
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n/an/a 9n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9605007 (2017)


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


(Homo sapiens (Human))
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 |r,c:16|
PDB
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n/an/a 11n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9744173 (2017)


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


(Homo sapiens (Human))
BDBM312943
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6-tetra...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2coc(n2)C(F)F)cs1 |c:7|
PDB
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n/an/a 11n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9605007 (2017)


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


(Homo sapiens (Human))
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 |r,c:7|
Show InChI InChI=1/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-/s2
PDB
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n/an/a 12n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9605007 (2017)


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


(Homo sapiens (Human))
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 |r,c:7|
Show InChI InChI=1/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-/s2
PDB
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n/an/a 12n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9744173 (2017)


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


(Homo sapiens (Human))
BDBM342447
PNG
(N-{2-[(4aR,6R,8aR)-2- amino-6-(trifluoromethyl)- 4...)
Show SMILES Cc1nc(OC(F)F)cnc1C(=O)Nc1csc(n1)[C@]12CO[C@H](C[C@H]1COC(N)=N2)C(F)(F)F |r,c:31|
PDB
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n/an/a 13n/an/an/an/an/an/a



PFIZER INC.

US Patent




US Patent US9771379 (2017)


BindingDB Entry DOI: 10.7270/Q2R78HC1
More data for this
Ligand-Target Pair
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 |r,c:32|
Show InChI InChI=1/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-/s2
PDB
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n/an/a 13n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9605007 (2017)


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


(Homo sapiens (Human))
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 |r,c:32|
Show InChI InChI=1/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-/s2
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n/an/a 13n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9744173 (2017)


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


(Homo sapiens (Human))
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 |r,c:7|
Show InChI InChI=1/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-/s2
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Pfizer Inc.

US Patent




US Patent US9744173 (2017)


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


(Homo sapiens (Human))
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 |r,c:7|
Show InChI InChI=1/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-/s2
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Pfizer Inc.

US Patent




US Patent US9605007 (2017)


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


(Homo sapiens (Human))
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 |r,c:32|
Show InChI InChI=1/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-/s2
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Pfizer Inc.

US Patent




US Patent US9744173 (2017)


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


(Homo sapiens (Human))
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 |r,c:32|
Show InChI InChI=1/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-/s2
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Pfizer Inc.

US Patent




US Patent US9605007 (2017)


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


(Homo sapiens (Human))
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 |r|
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Pfizer Inc.

US Patent




US Patent US9744173 (2017)


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


(Homo sapiens (Human))
BDBM223396
PNG
(US9315520, 7 | US9315520, Example 7 | US9605007, E...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(Cl)cn2)cs1 |r,c:7|
Show InChI InChI=1/C17H18ClN5O2S2/c1-9-4-10-6-27-16(19)23-17(10,8-25-9)15-22-13(7-26-15)21-14(24)12-3-2-11(18)5-20-12/h2-3,5,7,9-10H,4,6,8H2,1H3,(H2,19,23)(H,21,24)/t9-,10-,17-/s2
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Pfizer Inc.

US Patent




US Patent US9605007 (2017)


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


(Homo sapiens (Human))
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 |r,c:16|
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Pfizer Inc.

US Patent




US Patent US9744173 (2017)


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


(Homo sapiens (Human))
BDBM312939
PNG
(Ex. 64 of US 8198269 | US9605007, Comparator 5)
Show SMILES NC1=N[C@]2(COCC[C@H]2CS1)c1cc(NC(=O)c2ccc(cn2)C#N)cs1 |r,t:1|
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Pfizer Inc.

US Patent




US Patent US9605007 (2017)


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


(Homo sapiens (Human))
BDBM312940
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6-tetra...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(cn2)C#N)cs1 |c:7|
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n/an/a 22n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9605007 (2017)


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


(Homo sapiens (Human))
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 |r,c:16|
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Pfizer Inc.

US Patent




US Patent US9744173 (2017)


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


(Homo sapiens (Human))
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 |r,c:7|
Show InChI InChI=1/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-/s2
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Pfizer Inc.

US Patent




US Patent US9744173 (2017)


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


(Homo sapiens (Human))
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 |r,c:7|
Show InChI InChI=1/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-/s2
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Pfizer Inc.

US Patent




US Patent US9744173 (2017)


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


(Homo sapiens (Human))
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 |r,c:7|
Show InChI InChI=1/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-/s2
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Pfizer Inc.

US Patent




US Patent US9605007 (2017)


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


(Homo sapiens (Human))
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 |r,c:7|
Show InChI InChI=1/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-/s2
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Pfizer Inc.

US Patent




US Patent US9744173 (2017)


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


(Homo sapiens (Human))
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 |r,c:7|
Show InChI InChI=1/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-/s2
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Pfizer Inc.

US Patent




US Patent US9605007 (2017)


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


(Homo sapiens (Human))
BDBM342449
PNG
(N-{2-[(4aR,6R,8aR)-2- amino-6-(trifluoromethyl)- 4...)
Show SMILES NC1=N[C@]2(CO[C@H](C[C@H]2CO1)C(F)(F)F)c1nc(NC(=O)c2ccc(cn2)C#N)cs1 |r,t:1|
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n/an/a 27n/an/an/an/an/an/a



PFIZER INC.

US Patent




US Patent US9771379 (2017)


BindingDB Entry DOI: 10.7270/Q2R78HC1
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM223358
PNG
(US9315520, Comparator 7 | US9605007, Comparator 7 ...)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |c:5|
Show InChI InChI=1S/C20H20ClFN4O2S/c1-11-6-12-9-29-19(23)26-20(12,10-28-11)15-7-14(3-4-16(15)22)25-18(27)17-5-2-13(21)8-24-17/h2-5,7-8,11-12H,6,9-10H2,1H3,(H2,23,26)(H,25,27)/t11-,12-,20-/m0/s1
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n/an/a<30n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9605007 (2017)


BindingDB Entry DOI: 10.7270/Q2JQ133S
More data for this
Ligand-Target Pair
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 |r,c:7|
Show InChI InChI=1/C20H20F3N5O3S/c1-10-6-11-8-32-19(24)28-20(11,9-30-10)16-13(21)3-5-15(26-16)27-17(29)14-4-2-12(7-25-14)31-18(22)23/h2-5,7,10-11,18H,6,8-9H2,1H3,(H2,24,28)(H,26,27,29)/t10-,11-,20-/s2
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Pfizer Inc.

US Patent




US Patent US9744173 (2017)


BindingDB Entry DOI: 10.7270/Q2K076CZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


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

US Patent




US Patent US9605007 (2017)


BindingDB Entry DOI: 10.7270/Q2JQ133S
More data for this
Ligand-Target Pair
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 |r,c:7|
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Pfizer Inc.

US Patent




US Patent US9744173 (2017)


BindingDB Entry DOI: 10.7270/Q2K076CZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


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

US Patent




US Patent US9744173 (2017)


BindingDB Entry DOI: 10.7270/Q2K076CZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM223358
PNG
(US9315520, Comparator 7 | US9605007, Comparator 7 ...)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |c:5|
Show InChI InChI=1S/C20H20ClFN4O2S/c1-11-6-12-9-29-19(23)26-20(12,10-28-11)15-7-14(3-4-16(15)22)25-18(27)17-5-2-13(21)8-24-17/h2-5,7-8,11-12H,6,9-10H2,1H3,(H2,23,26)(H,25,27)/t11-,12-,20-/m0/s1
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Pfizer Inc.

US Patent




US Patent US9744173 (2017)


BindingDB Entry DOI: 10.7270/Q2K076CZ
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 |r,c:7|
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<30n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9605007 (2017)


BindingDB Entry DOI: 10.7270/Q2JQ133S
More data for this
Ligand-Target Pair
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 |r,c:7|
Show InChI InChI=1/C20H20F3N5O3S/c1-10-6-11-8-32-19(24)28-20(11,9-30-10)16-13(21)3-5-15(26-16)27-17(29)14-4-2-12(7-25-14)31-18(22)23/h2-5,7,10-11,18H,6,8-9H2,1H3,(H2,24,28)(H,26,27,29)/t10-,11-,20-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<30n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9605007 (2017)


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


(Homo sapiens (Human))
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 |r,c:16|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 31n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9744173 (2017)


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