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Compile Data Set for Download or QSAR

Found 63 hits of kd data for polymerid = 1671,1712,4009,50006601,50007155,5093   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM50172100
PNG
(CHEMBL3809870)
Show SMILES CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)-c1ccccc1CCc1ccc(NC(=O)c2ccc(F)cc2)cn1
Show InChI InChI=1S/C38H40FN5O2/c1-38(2,3)20-21-41-35(45)19-12-28-23-29-22-27(11-18-34(29)44-36(28)40)33-7-5-4-6-25(33)10-15-31-16-17-32(24-42-31)43-37(46)26-8-13-30(39)14-9-26/h4-9,11,13-14,16-18,22-24H,10,12,15,19-21H2,1-3H3,(H2,40,44)(H,41,45)(H,43,46)
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n/an/an/a 0.400n/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 (unknown origin) by surface plasmon resonance spectroscopic analysis


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50172102
PNG
(CHEMBL3809662)
Show SMILES NC1=NC2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1ccc(cc21)C1=CCCOC1
Show InChI InChI=1/C26H21ClN4O4/c27-17-4-6-21(29-12-17)24(32)30-18-5-8-23-20(11-18)26(14-34-25(28)31-26)19-10-15(3-7-22(19)35-23)16-2-1-9-33-13-16/h2-8,10-12H,1,9,13-14H2,(H2,28,31)(H,30,32)
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n/an/an/a 0.600n/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 (unknown origin) by surface plasmon resonance spectroscopic analysis


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50172104
PNG
(CHEMBL3808441)
Show SMILES CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)-c1ccccc1C#CCC1(CC1)NC(=O)c1ccc(F)cc1
Show InChI InChI=1S/C37H39FN4O2/c1-36(2,3)21-22-40-33(43)17-13-28-24-29-23-27(12-16-32(29)41-34(28)39)31-9-5-4-7-25(31)8-6-18-37(19-20-37)42-35(44)26-10-14-30(38)15-11-26/h4-5,7,9-12,14-16,23-24H,13,17-22H2,1-3H3,(H2,39,41)(H,40,43)(H,42,44)
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n/an/an/a 8n/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 (unknown origin) by surface plasmon resonance spectroscopic analysis


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50172106
PNG
(CHEMBL3809897)
Show SMILES CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)-c1ccccc1C#Cc1ccc(NC(=O)c2ccc(F)cc2)cn1
Show InChI InChI=1S/C38H36FN5O2/c1-38(2,3)20-21-41-35(45)19-12-28-23-29-22-27(11-18-34(29)44-36(28)40)33-7-5-4-6-25(33)10-15-31-16-17-32(24-42-31)43-37(46)26-8-13-30(39)14-9-26/h4-9,11,13-14,16-18,22-24H,12,19-21H2,1-3H3,(H2,40,44)(H,41,45)(H,43,46)
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n/an/an/a 11n/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 (unknown origin) by surface plasmon resonance spectroscopic analysis


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM114543
PNG
((4-butoxy-3-chloranyl-phenyl)methyl carbamimidothi...)
Show SMILES CCCCOc1ccc(CSC(N)=N)cc1Cl
Show InChI InChI=1S/C12H17ClN2OS/c1-2-3-6-16-11-5-4-9(7-10(11)13)8-17-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H3,14,15)
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n/an/an/a 15n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fragment-based NMR screening method


J Med Chem 53: 951-65 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM114543
PNG
((4-butoxy-3-chloranyl-phenyl)methyl carbamimidothi...)
Show SMILES CCCCOc1ccc(CSC(N)=N)cc1Cl
Show InChI InChI=1S/C12H17ClN2OS/c1-2-3-6-16-11-5-4-9(7-10(11)13)8-17-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H3,14,15)
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n/an/an/a 15n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 by fragment-based NMR screening assay


J Med Chem 53: 942-50 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50172101
PNG
(CHEMBL3808988)
Show SMILES C[C@@H](Cc1cc2cc(ccc2nc1N)-c1ncccc1C)C(=O)NCCC(C)(C)C
Show InChI InChI=1/C25H32N4O/c1-16-7-6-11-27-22(16)18-8-9-21-19(14-18)15-20(23(26)29-21)13-17(2)24(30)28-12-10-25(3,4)5/h6-9,11,14-15,17H,10,12-13H2,1-5H3,(H2,26,29)(H,28,30)/t17-/s2
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n/an/an/a 16n/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 (unknown origin) by surface plasmon resonance spectroscopic analysis


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50172105
PNG
(CHEMBL3808967)
Show SMILES CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)-c1ccccc1C#CC1CC(C1)NC(=O)c1ccc(F)cc1
Show InChI InChI=1S/C37H39FN4O2/c1-37(2,3)18-19-40-34(43)17-13-28-23-29-22-27(12-16-33(29)42-35(28)39)32-7-5-4-6-25(32)9-8-24-20-31(21-24)41-36(44)26-10-14-30(38)15-11-26/h4-7,10-12,14-16,22-24,31H,13,17-21H2,1-3H3,(H2,39,42)(H,40,43)(H,41,44)
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n/an/an/a 25n/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 (unknown origin) by surface plasmon resonance spectroscopic analysis


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300240
PNG
(3-(3-chlorophenethyl)pyridin-2-amine | 3-[2-(3-chl...)
Show SMILES Nc1ncccc1CCc1cccc(Cl)c1
Show InChI InChI=1S/C13H13ClN2/c14-12-5-1-3-10(9-12)6-7-11-4-2-8-16-13(11)15/h1-5,8-9H,6-7H2,(H2,15,16)
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n/an/an/a 32n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 by fragment-based NMR screening assay


J Med Chem 53: 942-50 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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n/an/an/a 40n/an/an/an/an/a



F. Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 by surface plasmon resonance method


Bioorg Med Chem Lett 18: 1304-7 (2008)

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


(Homo sapiens (Human))
BDBM50300226
PNG
(3-(3-Chlorobenzyl)-5-isobutyl-5-methyl-2-iminohyda...)
Show SMILES CC(C)CC1(C)N=C(N)N(Cc2cccc(Cl)c2)C1=O
Show InChI InChI=1S/C15H20ClN3O/c1-10(2)8-15(3)13(20)19(14(17)18-15)9-11-5-4-6-12(16)7-11/h4-7,10H,8-9H2,1-3H3,(H2,17,18)
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n/an/an/a 123n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fragment-based NMR screening method


J Med Chem 53: 951-65 (2010)

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


(Homo sapiens (Human))
BDBM50172103
PNG
(CHEMBL3808672)
Show SMILES Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NCCC(C)(C)C)cc2c1
Show InChI InChI=1S/C25H31N3O/c1-17-7-5-6-8-21(17)18-9-11-22-20(15-18)16-19(24(26)28-22)10-12-23(29)27-14-13-25(2,3)4/h5-9,11,15-16H,10,12-14H2,1-4H3,(H2,26,28)(H,27,29)
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n/an/an/a 140n/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 (unknown origin) by surface plasmon resonance spectroscopic analysis


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300227
PNG
((2Z)-3-(3-chlorobenzyl)-2-imino-5,5-dimethylimidaz...)
Show SMILES CC1(C)N=C(N)N(Cc2cccc(Cl)c2)C1=O
Show InChI InChI=1S/C12H14ClN3O/c1-12(2)10(17)16(11(14)15-12)7-8-4-3-5-9(13)6-8/h3-6H,7H2,1-2H3,(H2,14,15)
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n/an/an/a 200n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fragment-based NMR screening method


J Med Chem 53: 951-65 (2010)

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


(Homo sapiens (Human))
BDBM50300238
PNG
(2-ethylhex-2-enyl carbamimidothioate | CHEMBL57523...)
Show SMILES CCC\C=C(/CC)CSC(N)=N
Show InChI InChI=1S/C9H18N2S/c1-3-5-6-8(4-2)7-12-9(10)11/h6H,3-5,7H2,1-2H3,(H3,10,11)/b8-6+
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n/an/an/a 550n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 by fragment-based NMR screening assay


J Med Chem 53: 942-50 (2010)

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


(Homo sapiens (Human))
BDBM50351919
PNG
(CHEMBL1821810)
Show SMILES CN(C1CCCCC1)C(=O)CCc1cc2cc(ccc2nc1N)-c1ccccc1C
Show InChI InChI=1S/C26H31N3O/c1-18-8-6-7-11-23(18)19-12-14-24-21(16-19)17-20(26(27)28-24)13-15-25(30)29(2)22-9-4-3-5-10-22/h6-8,11-12,14,16-17,22H,3-5,9-10,13,15H2,1-2H3,(H2,27,28)
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n/an/an/a 4.20E+3n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay


J Med Chem 54: 5836-57 (2011)

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


(Homo sapiens (Human))
BDBM50351917
PNG
(CHEMBL1821808)
Show SMILES CC(C)(C)C#Cc1ccccc1-c1ccc2nc(N)ccc2c1
Show InChI InChI=1S/C21H20N2/c1-21(2,3)13-12-15-6-4-5-7-18(15)16-8-10-19-17(14-16)9-11-20(22)23-19/h4-11,14H,1-3H3,(H2,22,23)
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n/an/an/a 6.10E+3n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay


J Med Chem 54: 5836-57 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50351942
PNG
(CHEMBL1821805)
Show SMILES Nc1ccc2cc(ccc2n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C15H11ClN2/c16-13-3-1-2-10(9-13)11-4-6-14-12(8-11)5-7-15(17)18-14/h1-9H,(H2,17,18)
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n/an/an/a 7.20E+3n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay


J Med Chem 54: 5836-57 (2011)

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


(Homo sapiens (Human))
BDBM50351914
PNG
(CHEMBL1821803)
Show SMILES Cc1ccccc1-c1ccc2nc(N)ccc2c1
Show InChI InChI=1S/C16H14N2/c1-11-4-2-3-5-14(11)12-6-8-15-13(10-12)7-9-16(17)18-15/h2-10H,1H3,(H2,17,18)
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n/an/an/a 1.06E+4n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay


J Med Chem 54: 5836-57 (2011)

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


(Homo sapiens (Human))
BDBM50351941
PNG
(CHEMBL1821804)
Show SMILES Nc1ccc2cc(ccc2n1)-c1ccccc1Cl
Show InChI InChI=1S/C15H11ClN2/c16-13-4-2-1-3-12(13)10-5-7-14-11(9-10)6-8-15(17)18-14/h1-9H,(H2,17,18)
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n/an/an/a 1.08E+4n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay


J Med Chem 54: 5836-57 (2011)

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


(Homo sapiens (Human))
BDBM50351922
PNG
(CHEMBL1821813)
Show SMILES Nc1nc2ccccc2cc1CCC(=O)NCC1CCCCC1
Show InChI InChI=1S/C19H25N3O/c20-19-16(12-15-8-4-5-9-17(15)22-19)10-11-18(23)21-13-14-6-2-1-3-7-14/h4-5,8-9,12,14H,1-3,6-7,10-11,13H2,(H2,20,22)(H,21,23)
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n/an/an/a 1.42E+4n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay


J Med Chem 54: 5836-57 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50351914
PNG
(CHEMBL1821803)
Show SMILES Cc1ccccc1-c1ccc2nc(N)ccc2c1
Show InChI InChI=1S/C16H14N2/c1-11-4-2-3-5-14(11)12-6-8-15-13(10-12)7-9-16(17)18-15/h2-10H,1H3,(H2,17,18)
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n/an/an/a 2.00E+4n/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 (unknown origin) by surface plasmon resonance spectroscopic analysis


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50351913
PNG
(CHEMBL1821802)
Show SMILES Nc1ccc2cc(ccc2n1)-c1ccccc1
Show InChI InChI=1S/C15H12N2/c16-15-9-7-13-10-12(6-8-14(13)17-15)11-4-2-1-3-5-11/h1-10H,(H2,16,17)
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n/an/an/a 2.26E+4n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay


J Med Chem 54: 5836-57 (2011)

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


(Homo sapiens (Human))
BDBM50351914
PNG
(CHEMBL1821803)
Show SMILES Cc1ccccc1-c1ccc2nc(N)ccc2c1
Show InChI InChI=1S/C16H14N2/c1-11-4-2-3-5-14(11)12-6-8-15-13(10-12)7-9-16(17)18-15/h2-10H,1H3,(H2,17,18)
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n/an/an/a 2.50E+4n/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 by surface plasmon resonance method


J Med Chem 55: 678-87 (2012)

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


(Homo sapiens (Human))
BDBM16042
PNG
(5-{[(5-aminopentyl)carbamoyl]methoxy}-3-N-[(1R)-1-...)
Show SMILES C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(c1)C(=O)N(CC=C)CC=C)c1ccccc1
Show InChI InChI=1S/C29H38N4O4/c1-4-16-33(17-5-2)29(36)25-18-24(28(35)32-22(3)23-12-8-6-9-13-23)19-26(20-25)37-21-27(34)31-15-11-7-10-14-30/h4-6,8-9,12-13,18-20,22H,1-2,7,10-11,14-17,21,30H2,3H3,(H,31,34)(H,32,35)/t22-/m1/s1
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n/an/an/a 2.50E+4n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9224-39 (2012)

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


(Homo sapiens (Human))
BDBM50351913
PNG
(CHEMBL1821802)
Show SMILES Nc1ccc2cc(ccc2n1)-c1ccccc1
Show InChI InChI=1S/C15H12N2/c16-15-9-7-13-10-12(6-8-14(13)17-15)11-4-2-1-3-5-11/h1-10H,(H2,16,17)
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n/an/an/a 3.40E+4n/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 by surface plasmon resonance method


J Med Chem 55: 678-87 (2012)

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


(Homo sapiens (Human))
BDBM50351918
PNG
(CHEMBL1821809)
Show SMILES CN(C1CCCCC1)C(=O)CCc1cc2ccccc2nc1N
Show InChI InChI=1S/C19H25N3O/c1-22(16-8-3-2-4-9-16)18(23)12-11-15-13-14-7-5-6-10-17(14)21-19(15)20/h5-7,10,13,16H,2-4,8-9,11-12H2,1H3,(H2,20,21)
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n/an/an/a 3.84E+4n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay


J Med Chem 54: 5836-57 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50351912
PNG
(CHEMBL1821801)
Show SMILES Nc1ccc2cc(ccc2n1)-c1ccsc1
Show InChI InChI=1S/C13H10N2S/c14-13-4-2-10-7-9(1-3-12(10)15-13)11-5-6-16-8-11/h1-8H,(H2,14,15)
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n/an/an/a 3.88E+4n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay


J Med Chem 54: 5836-57 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379198
PNG
(CHEMBL2011277)
Show SMILES Nc1ccc2cc(ccc2n1)-c1ccccc1F
Show InChI InChI=1S/C15H11FN2/c16-13-4-2-1-3-12(13)10-5-7-14-11(9-10)6-8-15(17)18-14/h1-9H,(H2,17,18)
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n/an/an/a 3.90E+4n/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 by surface plasmon resonance method


J Med Chem 55: 678-87 (2012)

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


(Homo sapiens (Human))
BDBM50372981
PNG
(CHEMBL428070)
Show SMILES Cc1ccc(cc1)-c1cc(CCN)ccc1O
Show InChI InChI=1S/C15H17NO/c1-11-2-5-13(6-3-11)14-10-12(8-9-16)4-7-15(14)17/h2-7,10,17H,8-9,16H2,1H3
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n/an/an/a 6.00E+4n/an/an/an/an/a



F. Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 by surface plasmon resonance method


Bioorg Med Chem Lett 18: 1304-7 (2008)

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


(Homo sapiens (Human))
BDBM64871
PNG
(N-(6-chloranylpyridin-3-yl)-4-fluoranyl-benzamide ...)
Show SMILES Fc1ccc(cc1)C(=O)Nc1ccc(Cl)nc1
Show InChI InChI=1S/C12H8ClFN2O/c13-11-6-5-10(7-15-11)16-12(17)8-1-3-9(14)4-2-8/h1-7H,(H,16,17)
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n/an/an/a 1.14E+5n/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 (unknown origin) by surface plasmon resonance spectroscopic analysis


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379206
PNG
(CHEMBL2011278)
Show SMILES Nc1ccc2cc(ccc2n1)-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C16H11F3N2/c17-16(18,19)13-4-2-1-3-12(13)10-5-7-14-11(9-10)6-8-15(20)21-14/h1-9H,(H2,20,21)
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n/an/an/a 2.00E+5n/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 by surface plasmon resonance method


J Med Chem 55: 678-87 (2012)

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


(Homo sapiens (Human))
BDBM50379206
PNG
(CHEMBL2011278)
Show SMILES Nc1ccc2cc(ccc2n1)-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C16H11F3N2/c17-16(18,19)13-4-2-1-3-12(13)10-5-7-14-11(9-10)6-8-15(20)21-14/h1-9H,(H2,20,21)
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n/an/an/a 2.00E+5n/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 by NMR-based differential chemical shift perturbation method


J Med Chem 55: 678-87 (2012)

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


(Homo sapiens (Human))
BDBM50351911
PNG
(CHEMBL1821800)
Show SMILES Nc1ccc2c(Br)cccc2n1
Show InChI InChI=1S/C9H7BrN2/c10-7-2-1-3-8-6(7)4-5-9(11)12-8/h1-5H,(H2,11,12)
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n/an/an/a 2.09E+5n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay


J Med Chem 54: 5836-57 (2011)

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


(Homo sapiens (Human))
BDBM50372980
PNG
(CHEMBL404150)
Show SMILES NCCc1ccc(O)c(c1)C1CCCCC1
Show InChI InChI=1S/C14H21NO/c15-9-8-11-6-7-14(16)13(10-11)12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9,15H2
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n/an/an/a 2.20E+5n/an/an/an/an/a



F. Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 by surface plasmon resonance method


Bioorg Med Chem Lett 18: 1304-7 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50351910
PNG
(CHEMBL1821799)
Show SMILES Nc1ccc2ccc(Br)cc2n1
Show InChI InChI=1S/C9H7BrN2/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5H,(H2,11,12)
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n/an/an/a 2.66E+5n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay


J Med Chem 54: 5836-57 (2011)

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


(Homo sapiens (Human))
BDBM50154591
PNG
(6-Bromo-quinolin-2-ylamine | CHEMBL189197)
Show SMILES Nc1ccc2cc(Br)ccc2n1
Show InChI InChI=1S/C9H7BrN2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5H,(H2,11,12)
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n/an/an/a 2.66E+5n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay


J Med Chem 54: 5836-57 (2011)

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


(Homo sapiens (Human))
BDBM50351916
PNG
(CHEMBL1821807)
Show SMILES Nc1ccc2cc(ccc2n1)C1CCCCC1
Show InChI InChI=1S/C15H18N2/c16-15-9-7-13-10-12(6-8-14(13)17-15)11-4-2-1-3-5-11/h6-11H,1-5H2,(H2,16,17)
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n/an/an/a 2.96E+5n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay


J Med Chem 54: 5836-57 (2011)

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


(Homo sapiens (Human))
BDBM50379199
PNG
(CHEMBL2011271)
Show SMILES NC(=N)SCc1c(F)cccc1Cl
Show InChI InChI=1S/C8H8ClFN2S/c9-6-2-1-3-7(10)5(6)4-13-8(11)12/h1-3H,4H2,(H3,11,12)
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n/an/an/a 3.00E+5n/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 by surface plasmon resonance method


J Med Chem 55: 678-87 (2012)

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


(Homo sapiens (Human))
BDBM50379202
PNG
(CHEMBL1981917)
Show SMILES NC1=Nc2ccccc2Sc2cccc(F)c12
Show InChI InChI=1S/C13H9FN2S/c14-8-4-3-7-11-12(8)13(15)16-9-5-1-2-6-10(9)17-11/h1-7H,(H2,15,16)
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n/an/an/a 3.25E+5n/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 by surface plasmon resonance method


J Med Chem 55: 678-87 (2012)

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


(Homo sapiens (Human))
BDBM50372982
PNG
(CHEMBL272576)
Show SMILES NCCc1ccc(O)c(c1)-c1ccccc1
Show InChI InChI=1S/C14H15NO/c15-9-8-11-6-7-14(16)13(10-11)12-4-2-1-3-5-12/h1-7,10,16H,8-9,15H2
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n/an/an/a 3.50E+5n/an/an/an/an/a



F. Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 by surface plasmon resonance method


Bioorg Med Chem Lett 18: 1304-7 (2008)

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


(Homo sapiens (Human))
BDBM50379199
PNG
(CHEMBL2011271)
Show SMILES NC(=N)SCc1c(F)cccc1Cl
Show InChI InChI=1S/C8H8ClFN2S/c9-6-2-1-3-7(10)5(6)4-13-8(11)12/h1-3H,4H2,(H3,11,12)
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n/an/an/a 3.50E+5n/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 by NMR-based differential chemical shift perturbation method


J Med Chem 55: 678-87 (2012)

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


(Homo sapiens (Human))
BDBM50379202
PNG
(CHEMBL1981917)
Show SMILES NC1=Nc2ccccc2Sc2cccc(F)c12
Show InChI InChI=1S/C13H9FN2S/c14-8-4-3-7-11-12(8)13(15)16-9-5-1-2-6-10(9)17-11/h1-7H,(H2,15,16)
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n/an/an/a 4.00E+5n/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 by NMR-based differential chemical shift perturbation method


J Med Chem 55: 678-87 (2012)

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


(Homo sapiens (Human))
BDBM50351909
PNG
(CHEMBL1821798)
Show SMILES Nc1ccc2cccc(Br)c2n1
Show InChI InChI=1S/C9H7BrN2/c10-7-3-1-2-6-4-5-8(11)12-9(6)7/h1-5H,(H2,11,12)
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n/an/an/a 5.40E+5n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay


J Med Chem 54: 5836-57 (2011)

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


(Homo sapiens (Human))
BDBM50226437
PNG
(2-AMINO-6-(2-PHENYLETHYL)PYRIMIDIN-4(3H)-ONE | 2-a...)
Show SMILES Nc1nc(CCc2ccccc2)cc(=O)[nH]1
Show InChI InChI=1S/C12H13N3O/c13-12-14-10(8-11(16)15-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,13,14,15,16)
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n/an/an/a 6.60E+5n/an/an/an/an/a



AstraZeneca R&D

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 expressed in HEK293 cells by Biocore ISA


J Med Chem 50: 5903-11 (2007)

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


(Homo sapiens (Human))
BDBM50372983
PNG
(CHEMBL255750)
Show SMILES CCc1cc(CCN)ccc1O
Show InChI InChI=1S/C10H15NO/c1-2-9-7-8(5-6-11)3-4-10(9)12/h3-4,7,12H,2,5-6,11H2,1H3
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n/an/an/a 6.60E+5n/an/an/an/an/a



F. Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 by surface plasmon resonance method


Bioorg Med Chem Lett 18: 1304-7 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50359501
PNG
(CHEMBL1927024 | HYDROXYAMPHETAMINE)
Show SMILES C[C@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3/t7-/m0/s1
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n/an/an/a 8.00E+5n/an/an/an/an/a



F. Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 by surface plasmon resonance method


Bioorg Med Chem Lett 18: 1304-7 (2008)

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


(Homo sapiens (Human))
BDBM14322
PNG
(2-Aminoquinoline 1 | 2-aminoquinoline | CHEMBL6123...)
Show SMILES Nc1ccc2ccccc2n1
Show InChI InChI=1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)
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n/an/an/a 9.00E+5n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay


J Med Chem 54: 5836-57 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM14322
PNG
(2-Aminoquinoline 1 | 2-aminoquinoline | CHEMBL6123...)
Show SMILES Nc1ccc2ccccc2n1
Show InChI InChI=1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)
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n/an/an/a 9.00E+5n/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 by surface plasmon resonance method


J Med Chem 55: 678-87 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379200
PNG
(CHEMBL2011272)
Show SMILES Fc1cccc(Cl)c1CN1CCNCC1
Show InChI InChI=1S/C11H14ClFN2/c12-10-2-1-3-11(13)9(10)8-15-6-4-14-5-7-15/h1-3,14H,4-8H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a>1.00E+6n/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 by NMR-based differential chemical shift perturbation method


J Med Chem 55: 678-87 (2012)

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


(Homo sapiens (Human))
BDBM50379203
PNG
(CHEMBL2011279)
Show SMILES FC(F)(F)C(=O)NC1CCCCC1
Show InChI InChI=1S/C8H12F3NO/c9-8(10,11)7(13)12-6-4-2-1-3-5-6/h6H,1-5H2,(H,12,13)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a>1.00E+6n/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 by NMR-based differential chemical shift perturbation method


J Med Chem 55: 678-87 (2012)

More data for this
Ligand-Target Pair
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