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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 2854   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM25363
PNG
(4-(cyclohexylamino)-1-(3-fluorophenyl)-8-{[3-(2-me...)
Show SMILES Cc1ccccc1-c1cccc(CN2CCC3(CC2)N(C(O)=NC3=NC2CCCCC2)c2cccc(F)c2)c1
Show InChI InChI=1S/C33H37FN4O/c1-24-9-5-6-16-30(24)26-11-7-10-25(21-26)23-37-19-17-33(18-20-37)31(35-28-13-3-2-4-14-28)36-32(39)38(33)29-15-8-12-27(34)22-29/h5-12,15-16,21-22,28H,2-4,13-14,17-20,23H2,1H3,(H,35,36,39)
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n/an/a 110n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


J Med Chem 51: 6259-62 (2008)


Article DOI: 10.1021/jm800914n
BindingDB Entry DOI: 10.7270/Q2KS6PVK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM25361
PNG
(N-(4-{[4-(cyclohexylamino)-1-(3-fluorophenyl)-2-ox...)
Show SMILES CC(=O)Nc1ccc(CN2CCC3(CC2)N(C(O)=NC3=NC2CCCCC2)c2cccc(F)c2)cc1
Show InChI InChI=1S/C28H34FN5O2/c1-20(35)30-24-12-10-21(11-13-24)19-33-16-14-28(15-17-33)26(31-23-7-3-2-4-8-23)32-27(36)34(28)25-9-5-6-22(29)18-25/h5-6,9-13,18,23H,2-4,7-8,14-17,19H2,1H3,(H,30,35)(H,31,32,36)
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Article
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n/an/a 2.80E+3n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


J Med Chem 51: 6259-62 (2008)


Article DOI: 10.1021/jm800914n
BindingDB Entry DOI: 10.7270/Q2KS6PVK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM25362
PNG
(4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[(3-pheny...)
Show SMILES OC1=NC(=NC2CCCCC2)C2(CCN(Cc3cccc(c3)-c3ccccc3)CC2)N1c1cccc(F)c1
Show InChI InChI=1S/C32H35FN4O/c33-27-13-8-16-29(22-27)37-31(38)35-30(34-28-14-5-2-6-15-28)32(37)17-19-36(20-18-32)23-24-9-7-12-26(21-24)25-10-3-1-4-11-25/h1,3-4,7-13,16,21-22,28H,2,5-6,14-15,17-20,23H2,(H,34,35,38)
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n/an/a 4.60E+3n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


J Med Chem 51: 6259-62 (2008)


Article DOI: 10.1021/jm800914n
BindingDB Entry DOI: 10.7270/Q2KS6PVK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM25358
PNG
(N-{4-[8-benzyl-4-(cyclohexylamino)-2-oxo-1,3,8-tri...)
Show SMILES CC(=O)Nc1ccc(cc1)N1C(O)=NC(=NC2CCCCC2)C11CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C28H35N5O2/c1-21(34)29-24-12-14-25(15-13-24)33-27(35)31-26(30-23-10-6-3-7-11-23)28(33)16-18-32(19-17-28)20-22-8-4-2-5-9-22/h2,4-5,8-9,12-15,23H,3,6-7,10-11,16-20H2,1H3,(H,29,34)(H,30,31,35)
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n/an/a 8.00E+3n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


J Med Chem 51: 6259-62 (2008)


Article DOI: 10.1021/jm800914n
BindingDB Entry DOI: 10.7270/Q2KS6PVK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM25357
PNG
(8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,...)
Show SMILES OC1=NC(=NC2CCCCC2)C2(CCN(Cc3ccccc3)CC2)N1c1cccc(F)c1
Show InChI InChI=1S/C26H31FN4O/c27-21-10-7-13-23(18-21)31-25(32)29-24(28-22-11-5-2-6-12-22)26(31)14-16-30(17-15-26)19-20-8-3-1-4-9-20/h1,3-4,7-10,13,18,22H,2,5-6,11-12,14-17,19H2,(H,28,29,32)
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n/an/a 1.10E+4n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


J Med Chem 51: 6259-62 (2008)


Article DOI: 10.1021/jm800914n
BindingDB Entry DOI: 10.7270/Q2KS6PVK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM25353
PNG
(8-benzyl-4-(cyclohexylamino)-1-phenyl-1,3,8-triaza...)
Show SMILES OC1=NC(=NC2CCCCC2)C2(CCN(Cc3ccccc3)CC2)N1c1ccccc1
Show InChI InChI=1S/C26H32N4O/c31-25-28-24(27-22-12-6-2-7-13-22)26(30(25)23-14-8-3-9-15-23)16-18-29(19-17-26)20-21-10-4-1-5-11-21/h1,3-5,8-11,14-15,22H,2,6-7,12-13,16-20H2,(H,27,28,31)
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n/an/a 2.20E+4n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


J Med Chem 51: 6259-62 (2008)


Article DOI: 10.1021/jm800914n
BindingDB Entry DOI: 10.7270/Q2KS6PVK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM25355
PNG
(8-benzyl-4-(cyclohexylamino)-1-(3-methylbutyl)-1,3...)
Show SMILES CC(C)CCN1C(=O)N=C(NC2CCCCC2)C11CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C25H38N4O/c1-20(2)13-16-29-24(30)27-23(26-22-11-7-4-8-12-22)25(29)14-17-28(18-15-25)19-21-9-5-3-6-10-21/h3,5-6,9-10,20,22H,4,7-8,11-19H2,1-2H3,(H,26,27,30)
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n/an/a>1.00E+5n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


J Med Chem 51: 6259-62 (2008)


Article DOI: 10.1021/jm800914n
BindingDB Entry DOI: 10.7270/Q2KS6PVK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM25359
PNG
(4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triaz...)
Show SMILES OC1=NC(=NC2CCCCC2)C2(CCNCC2)N1c1cccc(F)c1
Show InChI InChI=1S/C19H25FN4O/c20-14-5-4-8-16(13-14)24-18(25)23-17(19(24)9-11-21-12-10-19)22-15-6-2-1-3-7-15/h4-5,8,13,15,21H,1-3,6-7,9-12H2,(H,22,23,25)
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n/an/a>1.00E+5n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


J Med Chem 51: 6259-62 (2008)


Article DOI: 10.1021/jm800914n
BindingDB Entry DOI: 10.7270/Q2KS6PVK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM25360
PNG
(4-(cyclohexylamino)-1-(3-fluorophenyl)-8-(4-fluoro...)
Show SMILES OC1=NC(=NC2CCCCC2)C2(CCN(CC2)c2ccc(F)cc2)N1c1cccc(F)c1
Show InChI InChI=1S/C25H28F2N4O/c26-18-9-11-21(12-10-18)30-15-13-25(14-16-30)23(28-20-6-2-1-3-7-20)29-24(32)31(25)22-8-4-5-19(27)17-22/h4-5,8-12,17,20H,1-3,6-7,13-16H2,(H,28,29,32)
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n/an/a>1.00E+5n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


J Med Chem 51: 6259-62 (2008)


Article DOI: 10.1021/jm800914n
BindingDB Entry DOI: 10.7270/Q2KS6PVK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM25354
PNG
(8-benzyl-4-(cyclohexylamino)-1,3,8-triazaspiro[4.5...)
Show SMILES O=C1NC2(CCN(Cc3ccccc3)CC2)C(NC2CCCCC2)=N1
Show InChI InChI=1S/C20H28N4O/c25-19-22-18(21-17-9-5-2-6-10-17)20(23-19)11-13-24(14-12-20)15-16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-15H2,(H2,21,22,23,25)
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n/an/a>1.00E+5n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


J Med Chem 51: 6259-62 (2008)


Article DOI: 10.1021/jm800914n
BindingDB Entry DOI: 10.7270/Q2KS6PVK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM25356
PNG
(1,8-dibenzyl-4-(cyclohexylamino)-1,3,8-triazaspiro...)
Show SMILES O=C1N=C(NC2CCCCC2)C2(CCN(Cc3ccccc3)CC2)N1Cc1ccccc1
Show InChI InChI=1S/C27H34N4O/c32-26-29-25(28-24-14-8-3-9-15-24)27(31(26)21-23-12-6-2-7-13-23)16-18-30(19-17-27)20-22-10-4-1-5-11-22/h1-2,4-7,10-13,24H,3,8-9,14-21H2,(H,28,29,32)
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n/an/a>1.00E+5n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


J Med Chem 51: 6259-62 (2008)


Article DOI: 10.1021/jm800914n
BindingDB Entry DOI: 10.7270/Q2KS6PVK
More data for this
Ligand-Target Pair