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Compile Data Set for Download or QSAR

Found 16 hits with Last Name = 'fobare' and Initial = 'wf'   
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))
BDBM50220305
PNG
(4-(3-(2-(amino(3-hydroxypropylamino)methyleneamino...)
Show SMILES OCCCNC(=N)NC(=O)Cc1c(csc1-c1ccc(cc1)C(=O)NCC1CC1)-c1ccccc1Cl
Show InChI InChI=1S/C27H29ClN4O3S/c28-23-5-2-1-4-20(23)22-16-36-25(21(22)14-24(34)32-27(29)30-12-3-13-33)18-8-10-19(11-9-18)26(35)31-15-17-6-7-17/h1-2,4-5,8-11,16-17,33H,3,6-7,12-15H2,(H,31,35)(H3,29,30,32,34)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 17: 5353-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.010
BindingDB Entry DOI: 10.7270/Q2WQ03GF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50220314
PNG
(CHEMBL237063 | N-(amino(3-hydroxypropylamino)methy...)
Show SMILES CCCOc1ccc(cc1)-c1scc(c1CC(=O)NC(=N)NCCCO)-c1ccccc1Cl
Show InChI InChI=1S/C25H28ClN3O3S/c1-2-14-32-18-10-8-17(9-11-18)24-20(15-23(31)29-25(27)28-12-5-13-30)21(16-33-24)19-6-3-4-7-22(19)26/h3-4,6-11,16,30H,2,5,12-15H2,1H3,(H3,27,28,29,31)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 17: 5353-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.010
BindingDB Entry DOI: 10.7270/Q2WQ03GF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50220306
PNG
(-4-(3-(2-(amino(3-hydroxypropylamino)methyleneamin...)
Show SMILES OCCCNC(=N)NC(=O)Cc1c(csc1-c1ccc(cc1)C(=O)NCC(F)(F)F)-c1ccccc1Cl
Show InChI InChI=1S/C25H24ClF3N4O3S/c26-20-5-2-1-4-17(20)19-13-37-22(18(19)12-21(35)33-24(30)31-10-3-11-34)15-6-8-16(9-7-15)23(36)32-14-25(27,28)29/h1-2,4-9,13,34H,3,10-12,14H2,(H,32,36)(H3,30,31,33,35)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 17: 5353-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.010
BindingDB Entry DOI: 10.7270/Q2WQ03GF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50220313
PNG
(4-(3-(2-(amino(3-hydroxypropylamino)methyleneamino...)
Show SMILES CCCNC(=O)c1ccc(cc1)-c1scc(c1CC(=O)NC(=N)NCCCO)-c1ccccc1Cl
Show InChI InChI=1S/C26H29ClN4O3S/c1-2-12-29-25(34)18-10-8-17(9-11-18)24-20(15-23(33)31-26(28)30-13-5-14-32)21(16-35-24)19-6-3-4-7-22(19)27/h3-4,6-11,16,32H,2,5,12-15H2,1H3,(H,29,34)(H3,28,30,31,33)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 17: 5353-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.010
BindingDB Entry DOI: 10.7270/Q2WQ03GF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50220309
PNG
(4-(3-(2-(amino(3-hydroxypropylamino)methyleneamino...)
Show SMILES CCCCNC(=O)c1ccc(cc1)-c1scc(c1CC(=O)NC(=N)NCCCO)-c1ccccc1Cl
Show InChI InChI=1S/C27H31ClN4O3S/c1-2-3-13-30-26(35)19-11-9-18(10-12-19)25-21(16-24(34)32-27(29)31-14-6-15-33)22(17-36-25)20-7-4-5-8-23(20)28/h4-5,7-12,17,33H,2-3,6,13-16H2,1H3,(H,30,35)(H3,29,31,32,34)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 17: 5353-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.010
BindingDB Entry DOI: 10.7270/Q2WQ03GF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50220319
PNG
(2-(2-(2-chlorophenyl)-4-(4-propoxyphenyl)thiophen-...)
Show SMILES CCCOc1ccc(cc1)-c1csc(c1CC(=O)NC(N)=N)-c1ccccc1Cl
Show InChI InChI=1S/C22H22ClN3O2S/c1-2-11-28-15-9-7-14(8-10-15)18-13-29-21(16-5-3-4-6-19(16)23)17(18)12-20(27)26-22(24)25/h3-10,13H,2,11-12H2,1H3,(H4,24,25,26,27)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 17: 5353-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.010
BindingDB Entry DOI: 10.7270/Q2WQ03GF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50220312
PNG
(2-(4-(2-chlorophenyl)-2-(4-propoxyphenyl)thiophen-...)
Show SMILES CCCOc1ccc(cc1)-c1scc(c1CC(=O)NC(N)=N)-c1ccccc1Cl
Show InChI InChI=1S/C22H22ClN3O2S/c1-2-11-28-15-9-7-14(8-10-15)21-17(12-20(27)26-22(24)25)18(13-29-21)16-5-3-4-6-19(16)23/h3-10,13H,2,11-12H2,1H3,(H4,24,25,26,27)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 17: 5353-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.010
BindingDB Entry DOI: 10.7270/Q2WQ03GF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50220315
PNG
(CHEMBL236852 | N-(diaminomethylene)-2-(4-phenyl-2-...)
Show SMILES CCCOc1ccc(cc1)-c1scc(c1CC(=O)NC(N)=N)-c1ccccc1
Show InChI InChI=1S/C22H23N3O2S/c1-2-12-27-17-10-8-16(9-11-17)21-18(13-20(26)25-22(23)24)19(14-28-21)15-6-4-3-5-7-15/h3-11,14H,2,12-13H2,1H3,(H4,23,24,25,26)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 17: 5353-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.010
BindingDB Entry DOI: 10.7270/Q2WQ03GF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50220318
PNG
(2-(2-(4-(4-acetylphenoxy)phenyl)-4-(2-chlorophenyl...)
Show SMILES CC(=O)c1ccc(Oc2ccc(cc2)-c2scc(c2CC(=O)NC(N)=N)-c2ccccc2Cl)cc1
Show InChI InChI=1S/C27H22ClN3O3S/c1-16(32)17-6-10-19(11-7-17)34-20-12-8-18(9-13-20)26-22(14-25(33)31-27(29)30)23(15-35-26)21-4-2-3-5-24(21)28/h2-13,15H,14H2,1H3,(H4,29,30,31,33)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 17: 5353-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.010
BindingDB Entry DOI: 10.7270/Q2WQ03GF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50220310
PNG
(4-(3-(2-(amino(3-hydroxypropylamino)methyleneamino...)
Show SMILES CCC(CC)NC(=O)c1ccc(cc1)-c1scc(c1CC(=O)NC(=N)NCCCO)-c1ccccc1Cl
Show InChI InChI=1S/C28H33ClN4O3S/c1-3-20(4-2)32-27(36)19-12-10-18(11-13-19)26-22(16-25(35)33-28(30)31-14-7-15-34)23(17-37-26)21-8-5-6-9-24(21)29/h5-6,8-13,17,20,34H,3-4,7,14-16H2,1-2H3,(H,32,36)(H3,30,31,33,35)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 17: 5353-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.010
BindingDB Entry DOI: 10.7270/Q2WQ03GF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50220308
PNG
(CHEMBL237282 | N-(amino(3-hydroxypropylamino)methy...)
Show SMILES CCCOc1ccc(cc1C)-c1scc(c1CC(=O)NC(=N)NCCCO)-c1ccccc1Cl
Show InChI InChI=1S/C26H30ClN3O3S/c1-3-13-33-23-10-9-18(14-17(23)2)25-20(15-24(32)30-26(28)29-11-6-12-31)21(16-34-25)19-7-4-5-8-22(19)27/h4-5,7-10,14,16,31H,3,6,11-13,15H2,1-2H3,(H3,28,29,30,32)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 17: 5353-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.010
BindingDB Entry DOI: 10.7270/Q2WQ03GF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50220311
PNG
(CHEMBL391108 | N-(amino(3-hydroxypropylamino)methy...)
Show SMILES CCCOc1ccc(-c2scc(c2CC(=O)NC(=N)NCCCO)-c2ccccc2Cl)c(C)c1
Show InChI InChI=1S/C26H30ClN3O3S/c1-3-13-33-18-9-10-19(17(2)14-18)25-21(15-24(32)30-26(28)29-11-6-12-31)22(16-34-25)20-7-4-5-8-23(20)27/h4-5,7-10,14,16,31H,3,6,11-13,15H2,1-2H3,(H3,28,29,30,32)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 17: 5353-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.010
BindingDB Entry DOI: 10.7270/Q2WQ03GF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50220307
PNG
(CHEMBL237061 | N-(diaminomethylene)-2-(2-phenyl-4-...)
Show SMILES CCCOc1ccc(cc1)-c1csc(c1CC(=O)NC(N)=N)-c1ccccc1
Show InChI InChI=1S/C22H23N3O2S/c1-2-12-27-17-10-8-15(9-11-17)19-14-28-21(16-6-4-3-5-7-16)18(19)13-20(26)25-22(23)24/h3-11,14H,2,12-13H2,1H3,(H4,23,24,25,26)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 17: 5353-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.010
BindingDB Entry DOI: 10.7270/Q2WQ03GF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16751
PNG
((N-(diaminomethylene)-2,4-diphenyl-1H-pyrrole-1-ac...)
Show SMILES NC(=N)NC(=O)Cn1c(ccc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H18N4O/c20-19(21)22-18(24)13-23-16(14-7-3-1-4-8-14)11-12-17(23)15-9-5-2-6-10-15/h1-12H,13H2,(H4,20,21,22,24)
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n/an/a 3.70E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 17: 5353-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.010
BindingDB Entry DOI: 10.7270/Q2WQ03GF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50220316
PNG
(2-(2-(4-(2-(1H-pyrazol-4-yl)ethoxy)phenyl)-4-(2-ch...)
Show SMILES NC(=N)NC(=O)Cc1c(csc1-c1ccc(OCCc2cn[nH]c2)cc1)-c1ccccc1Cl
Show InChI InChI=1S/C24H22ClN5O2S/c25-21-4-2-1-3-18(21)20-14-33-23(19(20)11-22(31)30-24(26)27)16-5-7-17(8-6-16)32-10-9-15-12-28-29-13-15/h1-8,12-14H,9-11H2,(H,28,29)(H4,26,27,30,31)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 17: 5353-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.010
BindingDB Entry DOI: 10.7270/Q2WQ03GF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50220317
PNG
(CHEMBL236850 | N-(diaminomethylene)-2-(2,4-dipheny...)
Show SMILES NC(=N)NC(=O)Cc1c(csc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H17N3OS/c20-19(21)22-17(23)11-15-16(13-7-3-1-4-8-13)12-24-18(15)14-9-5-2-6-10-14/h1-10,12H,11H2,(H4,20,21,22,23)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 17: 5353-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.010
BindingDB Entry DOI: 10.7270/Q2WQ03GF
More data for this
Ligand-Target Pair