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USPatent US10246429

Compile Data Set for Download or QSAR

Found 755 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))		BDBM372815
PNG
((1R,5S,6S)-5-(5-((Z)-2-(5-(but-2-yn-1-yloxy)pyrazi...)
Show SMILES CC#CCOc1cnc(cn1)C(\F)=C\c1ccc(F)c(c1)[C@@]1(C)N=C(N)S[C@]2(C[C@@H]12)S(C)(=O)=O |t:25|
Show InChI InChI=1S/C23H22F2N4O3S2/c1-4-5-8-32-20-13-27-18(12-28-20)17(25)10-14-6-7-16(24)15(9-14)22(2)19-11-23(19,34(3,30)31)33-21(26)29-22/h6-7,9-10,12-13,19H,8,11H2,1-3H3,(H2,26,29)/b17-10-/t19-,22+,23+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372833
PNG
((1S,5S,6S)-3-amino-5-(5-((Z)-2-(5-(but-2-yn-1-ylox...)
Show SMILES CC#CCOc1cnc(cn1)C(\F)=C\c1ccc(F)c(c1)[C@@]1(C)N=C(N)S[C@]2(C[C@@H]12)C#N |t:25|
Show InChI InChI=1S/C23H19F2N5OS/c1-3-4-7-31-20-12-28-18(11-29-20)17(25)9-14-5-6-16(24)15(8-14)22(2)19-10-23(19,13-26)32-21(27)30-22/h5-6,8-9,11-12,19H,7,10H2,1-2H3,(H2,27,30)/b17-9-/t19-,22+,23+/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372830
PNG
((1S,5S,6S)-3-amino-5-(5-((Z)-2-(5-(but-2-yn-1-ylox...)
Show SMILES CC#CCOc1cnc(cn1)C(\F)=C\c1ccc(F)c(c1)[C@@]1(C)N=C(N)S[C@]2(C[C@@H]12)C(N)=O |t:25|
Show InChI InChI=1S/C23H21F2N5O2S/c1-3-4-7-32-19-12-28-17(11-29-19)16(25)9-13-5-6-15(24)14(8-13)22(2)18-10-23(18,20(26)31)33-21(27)30-22/h5-6,8-9,11-12,18H,7,10H2,1-2H3,(H2,26,31)(H2,27,30)/b16-9-/t18-,22+,23-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372897
PNG
(((1S,5S,6S)-3-amino-5-(2-fluoro-5-((Z)-2-fluoro-2-...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@H](F)C1)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)ccc1F |t:2|
Show InChI InChI=1S/C26H24F3N5O2S/c1-3-8-36-22-13-31-20(12-32-22)19(29)10-15-4-5-18(28)17(9-15)25(2)21-11-26(21,37-24(30)33-25)23(35)34-7-6-16(27)14-34/h1,4-5,9-10,12-13,16,21H,6-8,11,14H2,2H3,(H2,30,33)/b19-10-/t16-,21-,25+,26-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372886
PNG
(((1S,5S,6S)-3-amino-5-(2-fluoro-5-((Z)-2-fluoro-2-...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCOCC1)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)ccc1F |t:2|
Show InChI InChI=1S/C26H25F2N5O3S/c1-3-8-36-22-15-30-20(14-31-22)19(28)12-16-4-5-18(27)17(11-16)25(2)21-13-26(21,37-24(29)32-25)23(34)33-6-9-35-10-7-33/h1,4-5,11-12,14-15,21H,6-10,13H2,2H3,(H2,29,32)/b19-12-/t21-,25+,26-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372723
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((S)-3-fluoropyr...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@H](F)C1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C25H22F3N5OS/c1-24(21-10-25(21,35-23(30)32-24)22(34)33-7-6-16(26)13-33)17-8-14(2-4-18(17)27)9-19(28)20-5-3-15(11-29)12-31-20/h2-5,8-9,12,16,21H,6-7,10,13H2,1H3,(H2,30,32)/b19-9-/t16-,21-,24+,25-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372722
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((R)-3-fluoropyr...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@@H](F)C1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C25H22F3N5OS/c1-24(21-10-25(21,35-23(30)32-24)22(34)33-7-6-16(26)13-33)17-8-14(2-4-18(17)27)9-19(28)20-5-3-15(11-29)12-31-20/h2-5,8-9,12,16,21H,6-7,10,13H2,1H3,(H2,30,32)/b19-9-/t16-,21+,24-,25+/m1/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372731
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((4aS,8aR)-decah...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@@H]2CCCC[C@H]2C1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C30H31F2N5OS/c1-29(22-12-18(6-8-23(22)31)13-24(32)25-9-7-19(15-33)16-35-25)26-14-30(26,39-28(34)36-29)27(38)37-11-10-20-4-2-3-5-21(20)17-37/h6-9,12-13,16,20-21,26H,2-5,10-11,14,17H2,1H3,(H2,34,36)/b24-13-/t20-,21-,26-,29+,30-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372721
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((S)-3-hydroxypy...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@H](O)C1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C25H23F2N5O2S/c1-24(21-10-25(21,35-23(29)31-24)22(34)32-7-6-16(33)13-32)17-8-14(2-4-18(17)26)9-19(27)20-5-3-15(11-28)12-30-20/h2-5,8-9,12,16,21,33H,6-7,10,13H2,1H3,(H2,29,31)/b19-9-/t16-,21-,24+,25-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372903
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((S)-3-hydroxy-3...)
Show SMILES C[C@]1(O)CCN(C1)C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |r,t:16|
Show InChI InChI=1S/C26H25F2N5O2S/c1-24(35)7-8-33(14-24)22(34)26-11-21(26)25(2,32-23(30)36-26)17-9-15(3-5-18(17)27)10-19(28)20-6-4-16(12-29)13-31-20/h3-6,9-10,13,21,35H,7-8,11,14H2,1-2H3,(H2,30,32)/b19-10-/t21-,24-,25+,26-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372811
PNG
((1R,5S,6S)-5-(2-fluoro-5-((Z)-2-fluoro-2-(5-(prop-...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)S(C)(=O)=O)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)ccc1F |t:2|
Show InChI InChI=1S/C22H20F2N4O3S2/c1-4-7-31-19-12-26-17(11-27-19)16(24)9-13-5-6-15(23)14(8-13)21(2)18-10-22(18,33(3,29)30)32-20(25)28-21/h1,5-6,8-9,11-12,18H,7,10H2,2-3H3,(H2,25,28)/b16-9-/t18-,21+,22+/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372898
PNG
(((1S,5S,6S)-3-amino-5-(2-fluoro-5-((Z)-2-fluoro-2-...)
Show SMILES C[C@@H]1COCCN1C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)ccc1F |t:16|
Show InChI InChI=1S/C27H27F2N5O3S/c1-4-8-37-23-14-31-21(13-32-23)20(29)11-17-5-6-19(28)18(10-17)26(3)22-12-27(22,38-25(30)33-26)24(35)34-7-9-36-15-16(34)2/h1,5-6,10-11,13-14,16,22H,7-9,12,15H2,2-3H3,(H2,30,33)/b20-11-/t16-,22+,26-,27+/m1/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372703
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(pyrrol...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCCC1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C25H23F2N5OS/c1-24(21-12-25(21,34-23(29)31-24)22(33)32-8-2-3-9-32)17-10-15(4-6-18(17)26)11-19(27)20-7-5-16(13-28)14-30-20/h4-7,10-11,14,21H,2-3,8-9,12H2,1H3,(H2,29,31)/b19-11-/t21-,24+,25-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372735
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(4-(tri...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCC(CC1)C(F)(F)F)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C27H24F5N5OS/c1-25(18-10-15(2-4-19(18)28)11-20(29)21-5-3-16(13-33)14-35-21)22-12-26(22,39-24(34)36-25)23(38)37-8-6-17(7-9-37)27(30,31)32/h2-5,10-11,14,17,22H,6-9,12H2,1H3,(H2,34,36)/b20-11-/t22-,25+,26-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372743
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(4-meth...)
Show SMILES CC1CCN(CC1)C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:16|
Show InChI InChI=1S/C27H27F2N5OS/c1-16-7-9-34(10-8-16)24(35)27-13-23(27)26(2,33-25(31)36-27)19-11-17(3-5-20(19)28)12-21(29)22-6-4-18(14-30)15-32-22/h3-6,11-12,15-16,23H,7-10,13H2,1-2H3,(H2,31,33)/b21-12-/t23-,26+,27-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372889
PNG
(((1S,5S,6S)-3-amino-5-(2-fluoro-5-((Z)-2-fluoro-2-...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@@H](F)C1)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)cnc1F |t:2|
Show InChI InChI=1S/C25H23F3N6O2S/c1-3-6-36-20-12-30-18(11-31-20)17(27)8-14-7-16(21(28)32-10-14)24(2)19-9-25(19,37-23(29)33-24)22(35)34-5-4-15(26)13-34/h1,7-8,10-12,15,19H,4-6,9,13H2,2H3,(H2,29,33)/b17-8-/t15-,19+,24-,25+/m1/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372928
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((R)-3-hydroxypy...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@@H](O)C1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C25H23F2N5O2S/c1-24(21-10-25(21,35-23(29)31-24)22(34)32-7-6-16(33)13-32)17-8-14(2-4-18(17)26)9-19(27)20-5-3-15(11-28)12-30-20/h2-5,8-9,12,16,21,33H,6-7,10,13H2,1H3,(H2,29,31)/b19-9-/t16-,21+,24-,25+/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372883
PNG
((1S,5S,6S)-3-amino-5-(5-((Z)-2-(5-(but-2-yn-1-ylox...)
Show SMILES CC#CCOc1cnc(cn1)C(\F)=C\c1cnc(F)c(c1)[C@@]1(C)N=C(N)S[C@]2(C[C@@H]12)C(=O)N(C)C |t:25|
Show InChI InChI=1S/C24H24F2N6O2S/c1-5-6-7-34-19-13-28-17(12-29-19)16(25)9-14-8-15(20(26)30-11-14)23(2)18-10-24(18,21(33)32(3)4)35-22(27)31-23/h8-9,11-13,18H,7,10H2,1-4H3,(H2,27,31)/b16-9-/t18-,23+,24-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372922
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(1-oxa-...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCC2(CCO2)C1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C27H25F2N5O2S/c1-25(18-10-16(2-4-19(18)28)11-20(29)21-5-3-17(13-30)14-32-21)22-12-27(22,37-24(31)33-25)23(35)34-8-6-26(15-34)7-9-36-26/h2-5,10-11,14,22H,6-9,12,15H2,1H3,(H2,31,33)/b20-11-/t22-,25+,26?,27-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372755
PNG
((1S,5S,6S)-3-amino-5-(5-((Z)-2-(5-(cyclopropylethy...)
Show SMILES CN(C)C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2cnc(cn2)C#CC2CC2)ccc1F |t:11|
Show InChI InChI=1S/C26H25F2N5OS/c1-25(22-12-26(22,23(34)33(2)3)35-24(29)32-25)18-10-16(7-9-19(18)27)11-20(28)21-14-30-17(13-31-21)8-6-15-4-5-15/h7,9-11,13-15,22H,4-5,12H2,1-3H3,(H2,29,32)/b20-11-/t22-,25+,26-/m0/s1
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n/an/a 0.856n/an/an/an/an/an/a



University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372742
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(piperi...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCCCC1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C26H25F2N5OS/c1-25(22-13-26(22,35-24(30)32-25)23(34)33-9-3-2-4-10-33)18-11-16(5-7-19(18)27)12-20(28)21-8-6-17(14-29)15-31-21/h5-8,11-12,15,22H,2-4,9-10,13H2,1H3,(H2,30,32)/b20-12-/t22-,25+,26-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372741
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(3-meth...)
Show SMILES CC1CCCN(C1)C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:16|
Show InChI InChI=1S/C27H27F2N5OS/c1-16-4-3-9-34(15-16)24(35)27-12-23(27)26(2,33-25(31)36-27)19-10-17(5-7-20(19)28)11-21(29)22-8-6-18(13-30)14-32-22/h5-8,10-11,14,16,23H,3-4,9,12,15H2,1-2H3,(H2,31,33)/b21-11-/t16?,23-,26+,27-/m0/s1
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n/an/a 0.867n/an/an/an/an/an/a



University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372903
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((S)-3-hydroxy-3...)
Show SMILES C[C@]1(O)CCN(C1)C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |r,t:16|
Show InChI InChI=1S/C26H25F2N5O2S/c1-24(35)7-8-33(14-24)22(34)26-11-21(26)25(2,32-23(30)36-26)17-9-15(3-5-18(17)27)10-19(28)20-6-4-16(12-29)13-31-20/h3-6,9-10,13,21,35H,7-8,11,14H2,1-2H3,(H2,30,32)/b19-10-/t21-,24-,25+,26-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372891
PNG
(((1S,5S,6S)-3-amino-5-(2-fluoro-5-((Z)-2-fluoro-2-...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@@H](F)C1)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)ccc1F |t:2|
Show InChI InChI=1S/C26H24F3N5O2S/c1-3-8-36-22-13-31-20(12-32-22)19(29)10-15-4-5-18(28)17(9-15)25(2)21-11-26(21,37-24(30)33-25)23(35)34-7-6-16(27)14-34/h1,4-5,9-10,12-13,16,21H,6-8,11,14H2,2H3,(H2,30,33)/b19-10-/t16-,21+,25-,26+/m1/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372736
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(3-phen...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCCC(C1)c1ccccc1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C32H29F2N5OS/c1-31(24-14-20(9-11-25(24)33)15-26(34)27-12-10-21(17-35)18-37-27)28-16-32(28,41-30(36)38-31)29(40)39-13-5-8-23(19-39)22-6-3-2-4-7-22/h2-4,6-7,9-12,14-15,18,23,28H,5,8,13,16,19H2,1H3,(H2,36,38)/b26-15-/t23?,28-,31+,32-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372784
PNG
(5-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(morpho...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCOCC1)c1cc(\C=C(/F)c2cnc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C24H22F2N6O2S/c1-23(20-10-24(20,35-22(28)31-23)21(33)32-4-6-34-7-5-32)16-8-14(2-3-17(16)25)9-18(26)19-13-29-15(11-27)12-30-19/h2-3,8-9,12-13,20H,4-7,10H2,1H3,(H2,28,31)/b18-9-/t20-,23+,24-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372785
PNG
(5-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(piperi...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCCCC1)c1cc(\C=C(/F)c2cnc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C25H24F2N6OS/c1-24(21-11-25(21,35-23(29)32-24)22(34)33-7-3-2-4-8-33)17-9-15(5-6-18(17)26)10-19(27)20-14-30-16(12-28)13-31-20/h5-6,9-10,13-14,21H,2-4,7-8,11H2,1H3,(H2,29,32)/b19-10-/t21-,24+,25-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372816
PNG
((1R,5S,6S)-5-(5-((Z)-2-(5-((S)-but-3-yn-2-yloxy)py...)
Show SMILES C[C@H](Oc1cnc(cn1)C(\F)=C\c1ccc(F)c(c1)[C@@]1(C)N=C(N)S[C@]2(C[C@@H]12)S(C)(=O)=O)C#C |t:23|
Show InChI InChI=1S/C23H22F2N4O3S2/c1-5-13(2)32-20-12-27-18(11-28-20)17(25)9-14-6-7-16(24)15(8-14)22(3)19-10-23(19,34(4,30)31)33-21(26)29-22/h1,6-9,11-13,19H,10H2,2-4H3,(H2,26,29)/b17-9-/t13-,19-,22+,23+/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372787
PNG
(5-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((R)-3-fluoropyr...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@@H](F)C1)c1cc(\C=C(/F)c2cnc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C24H21F3N6OS/c1-23(20-8-24(20,35-22(29)32-23)21(34)33-5-4-14(25)12-33)16-6-13(2-3-17(16)26)7-18(27)19-11-30-15(9-28)10-31-19/h2-3,6-7,10-11,14,20H,4-5,8,12H2,1H3,(H2,29,32)/b18-7-/t14-,20+,23-,24+/m1/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372788
PNG
(5-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(pyrrol...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCCC1)c1cc(\C=C(/F)c2cnc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C24H22F2N6OS/c1-23(20-10-24(20,34-22(28)31-23)21(33)32-6-2-3-7-32)16-8-14(4-5-17(16)25)9-18(26)19-13-29-15(11-27)12-30-19/h4-5,8-9,12-13,20H,2-3,6-7,10H2,1H3,(H2,28,31)/b18-9-/t20-,23+,24-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372786
PNG
(5-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((S)-3-fluoropyr...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@H](F)C1)c1cc(\C=C(/F)c2cnc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C24H21F3N6OS/c1-23(20-8-24(20,35-22(29)32-23)21(34)33-5-4-14(25)12-33)16-6-13(2-3-17(16)26)7-18(27)19-11-30-15(9-28)10-31-19/h2-3,6-7,10-11,14,20H,4-5,8,12H2,1H3,(H2,29,32)/b18-7-/t14-,20-,23+,24-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372933
PNG
(((1S,5S,6S)-3-amino-5-(5-((Z)-2-(5-bromopyridin-2-...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCOCC1)c1cc(\C=C(/F)c2ccc(Br)cn2)ccc1F |t:2|
Show InChI InChI=1S/C24H23BrF2N4O2S/c1-23(20-12-24(20,34-22(28)30-23)21(32)31-6-8-33-9-7-31)16-10-14(2-4-17(16)26)11-18(27)19-5-3-15(25)13-29-19/h2-5,10-11,13,20H,6-9,12H2,1H3,(H2,28,30)/b18-11-/t20-,23+,24-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372919
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-(3,3-difluoropip...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCCC(F)(F)C1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C26H23F4N5OS/c1-24(17-9-15(3-5-18(17)27)10-19(28)20-6-4-16(12-31)13-33-20)21-11-26(21,37-23(32)34-24)22(36)35-8-2-7-25(29,30)14-35/h3-6,9-10,13,21H,2,7-8,11,14H2,1H3,(H2,32,34)/b19-10-/t21-,24+,26-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372766
PNG
((1S,5S,6S)-3-amino-5-(5-((Z)-2-(5-cyanopyrazin-2-y...)
Show SMILES CN(C)C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2cnc(cn2)C#N)ccc1F |t:11|
Show InChI InChI=1S/C22H20F2N6OS/c1-21(18-8-22(18,19(31)30(2)3)32-20(26)29-21)14-6-12(4-5-15(14)23)7-16(24)17-11-27-13(9-25)10-28-17/h4-7,10-11,18H,8H2,1-3H3,(H2,26,29)/b16-7-/t18-,21+,22-/m0/s1
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n/an/a 1.15n/an/an/an/an/an/a



University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372725
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-(isoindoline-2-c...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1Cc2ccccc2C1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C29H23F2N5OS/c1-28(21-10-17(6-8-22(21)30)11-23(31)24-9-7-18(13-32)14-34-24)25-12-29(25,38-27(33)35-28)26(37)36-15-19-4-2-3-5-20(19)16-36/h2-11,14,25H,12,15-16H2,1H3,(H2,33,35)/b23-11-/t25-,28+,29-/m0/s1
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n/an/a 1.17n/an/an/an/an/an/a



University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372699
PNG
(((1S,5S,6S)-3-amino-5-(5-((Z)-2-(5-chloropyridin-2...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCCC1)c1cc(\C=C(/F)c2ccc(Cl)cn2)ccc1F |t:2|
Show InChI InChI=1S/C24H23ClF2N4OS/c1-23(20-12-24(20,33-22(28)30-23)21(32)31-8-2-3-9-31)16-10-14(4-6-17(16)26)11-18(27)19-7-5-15(25)13-29-19/h4-7,10-11,13,20H,2-3,8-9,12H2,1H3,(H2,28,30)/b18-11-/t20-,23+,24-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372905
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((1S,6R)-2-oxa-5...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCO[C@H]2C[C@@H]12)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |r,t:2|
Show InChI InChI=1S/C26H23F2N5O2S/c1-25(16-8-14(2-4-17(16)27)9-18(28)19-5-3-15(12-29)13-31-19)22-11-26(22,36-24(30)32-25)23(34)33-6-7-35-21-10-20(21)33/h2-5,8-9,13,20-22H,6-7,10-11H2,1H3,(H2,30,32)/b18-9-/t20-,21+,22+,25-,26+/m1/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372829
PNG
((1S,5S,6S)-3-amino-5-(2-fluoro-5-((Z)-2-fluoro-2-(...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C#N)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)ccc1F |t:2|
Show InChI InChI=1S/C22H17F2N5OS/c1-3-6-30-19-11-27-17(10-28-19)16(24)8-13-4-5-15(23)14(7-13)21(2)18-9-22(18,12-25)31-20(26)29-21/h1,4-5,7-8,10-11,18H,6,9H2,2H3,(H2,26,29)/b16-8-/t18-,21+,22+/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372872
PNG
(((1S,5S,6S)-3-amino-5-(2-fluoro-5-((Z)-2-fluoro-2-...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1[C@H]2COC[C@@H]1COC2)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)ccc1F |t:2,THB:9:11:17.18.19:13.14.15|
Show InChI InChI=1S/C28H27F2N5O4S/c1-3-6-39-24-11-32-22(10-33-24)21(30)8-16-4-5-20(29)19(7-16)27(2)23-9-28(23,40-26(31)34-27)25(36)35-17-12-37-14-18(35)15-38-13-17/h1,4-5,7-8,10-11,17-18,23H,6,9,12-15H2,2H3,(H2,31,34)/b21-8-/t17-,18+,23-,27+,28-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372739
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-(3-cyanopiperidi...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCCC(C1)C#N)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C27H24F2N6OS/c1-26(19-9-16(4-6-20(19)28)10-21(29)22-7-5-17(12-30)14-33-22)23-11-27(23,37-25(32)34-26)24(36)35-8-2-3-18(13-31)15-35/h4-7,9-10,14,18,23H,2-3,8,11,15H2,1H3,(H2,32,34)/b21-10-/t18?,23-,26+,27-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372931
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((2S,3R)-3-hydro...)
Show SMILES C[C@H]1[C@H](O)CCN1C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:16|
Show InChI InChI=1S/C26H25F2N5O2S/c1-14-21(34)7-8-33(14)23(35)26-11-22(26)25(2,32-24(30)36-26)17-9-15(3-5-18(17)27)10-19(28)20-6-4-16(12-29)13-31-20/h3-6,9-10,13-14,21-22,34H,7-8,11H2,1-2H3,(H2,30,32)/b19-10-/t14-,21+,22-,25+,26-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372823
PNG
((1S,5S,6S)-3-amino-5-(2-fluoro-5-((Z)-2-fluoro-2-(...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(N)=O)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)ccc1F |t:2|
Show InChI InChI=1S/C22H19F2N5O2S/c1-3-6-31-18-11-27-16(10-28-18)15(24)8-12-4-5-14(23)13(7-12)21(2)17-9-22(17,19(25)30)32-20(26)29-21/h1,4-5,7-8,10-11,17H,6,9H2,2H3,(H2,25,30)(H2,26,29)/b15-8-/t17-,21+,22-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372873
PNG
(((1S,5S,6S)-3-amino-5-(2-fluoro-5-((Z)-2-fluoro-2-...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@H](F)C1)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)cnc1F |t:2|
Show InChI InChI=1S/C25H23F3N6O2S/c1-3-6-36-20-12-30-18(11-31-20)17(27)8-14-7-16(21(28)32-10-14)24(2)19-9-25(19,37-23(29)33-24)22(35)34-5-4-15(26)13-34/h1,7-8,10-12,15,19H,4-6,9,13H2,2H3,(H2,29,33)/b17-8-/t15-,19-,24+,25-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372926
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(8-oxa-...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCOCC11CCC1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C28H27F2N5O2S/c1-26(19-11-17(3-5-20(19)29)12-21(30)22-6-4-18(14-31)15-33-22)23-13-28(23,38-25(32)34-26)24(36)35-9-10-37-16-27(35)7-2-8-27/h3-6,11-12,15,23H,2,7-10,13,16H2,1H3,(H2,32,34)/b21-12-/t23-,26+,28-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372719
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-(azetidine-1-car...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCC1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C24H21F2N5OS/c1-23(20-11-24(20,33-22(28)30-23)21(32)31-7-2-8-31)16-9-14(3-5-17(16)25)10-18(26)19-6-4-15(12-27)13-29-19/h3-6,9-10,13,20H,2,7-8,11H2,1H3,(H2,28,30)/b18-10-/t20-,23+,24-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372734
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(2-meth...)
Show SMILES CC1CCCN1C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:15|
Show InChI InChI=1S/C26H25F2N5OS/c1-15-4-3-9-33(15)23(34)26-12-22(26)25(2,32-24(30)35-26)18-10-16(5-7-19(18)27)11-20(28)21-8-6-17(13-29)14-31-21/h5-8,10-11,14-15,22H,3-4,9,12H2,1-2H3,(H2,30,32)/b20-11-/t15?,22-,25+,26-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372909
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-(3-oxa-8-azabicy...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1C2CCC1COC2)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2,THB:9:11:16.17.18:13.14|
Show InChI InChI=1S/C27H25F2N5O2S/c1-26(19-8-15(2-6-20(19)28)9-21(29)22-7-3-16(11-30)12-32-22)23-10-27(23,37-25(31)33-26)24(35)34-17-4-5-18(34)14-36-13-17/h2-3,6-9,12,17-18,23H,4-5,10,13-14H2,1H3,(H2,31,33)/b21-9-/t17?,18?,23-,26+,27-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372921
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-(4-fluoropiperid...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCC(F)CC1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C26H24F3N5OS/c1-25(22-12-26(22,36-24(31)33-25)23(35)34-8-6-17(27)7-9-34)18-10-15(2-4-19(18)28)11-20(29)21-5-3-16(13-30)14-32-21/h2-5,10-11,14,17,22H,6-9,12H2,1H3,(H2,31,33)/b20-11-/t22-,25+,26-/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372817
PNG
(6-((Z)-2-(3-((1R,5S,6S)-3-amino-5-methyl-1-(methyl...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)S(C)(=O)=O)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C21H18F2N4O2S2/c1-20(18-9-21(18,31(2,28)29)30-19(25)27-20)14-7-12(3-5-15(14)22)8-16(23)17-6-4-13(10-24)11-26-17/h3-8,11,18H,9H2,1-2H3,(H2,25,27)/b16-8-/t18-,20+,21+/m0/s1
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University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM372718
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-(3,3-difluoropyr...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCC(F)(F)C1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C25H21F4N5OS/c1-23(20-10-25(20,36-22(31)33-23)21(35)34-7-6-24(28,29)13-34)16-8-14(2-4-17(16)26)9-18(27)19-5-3-15(11-30)12-32-19/h2-5,8-9,12,20H,6-7,10,13H2,1H3,(H2,31,33)/b18-9-/t20-,23+,25-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
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PC sid
UniChem
US Patent
n/an/a 1.66n/an/an/an/an/an/a



University of Southampton



Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%