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Compile Data Set for Download or QSAR

Found 31 hits from Darmstadt Technical University   
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
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50150360
PNG
(CHEMBL426793 | Copper complex)
Show SMILES COc1cccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)COc2cc3C(=O)O[Cu]4(O)OC(=O)c(c2)[n+]34)c1
Show InChI InChI=1S/C26H25N3O8.Cu.H2O/c1-36-18-9-5-8-17(10-18)14-27-24(31)20(11-16-6-3-2-4-7-16)29-23(30)15-37-19-12-21(25(32)33)28-22(13-19)26(34)35;;/h2-10,12-13,20H,11,14-15H2,1H3,(H,27,31)(H,29,30)(H,32,33)(H,34,35);;1H2/q;+4;/p-3/t20-;;/m0../s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Darmstadt Technical University

Curated by ChEMBL


Assay Description
Inhibition of fluorescent (GpYEEI) binding to Src protein tryrosine kinase SH2 domain


Bioorg Med Chem Lett 14: 4203-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.018
BindingDB Entry DOI: 10.7270/Q2VX0FZM
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50150361
PNG
(CHEMBL360940 | Copper complex)
Show SMILES COc1cccc(CNC(=O)[C@@H](NC(=O)COc2cc3C(=O)O[Cu]4(O)OC(=O)c(c2)[n+]34)c2ccccc2)c1
Show InChI InChI=1S/C25H23N3O8.Cu.H2O/c1-35-17-9-5-6-15(10-17)13-26-23(30)22(16-7-3-2-4-8-16)28-21(29)14-36-18-11-19(24(31)32)27-20(12-18)25(33)34;;/h2-12,22H,13-14H2,1H3,(H,26,30)(H,28,29)(H,31,32)(H,33,34);;1H2/q;+4;/p-3/t22-;;/m0../s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



Darmstadt Technical University

Curated by ChEMBL


Assay Description
Inhibition of fluorescent (GpYEEI) binding to Src protein tryrosine kinase SH2 domain


Bioorg Med Chem Lett 14: 4203-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.018
BindingDB Entry DOI: 10.7270/Q2VX0FZM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50261631
PNG
(3-(3-(trifluoromethyl)benzylthio)-5-sec-butyl-4-hy...)
Show SMILES CCC(C)C1NC(=O)C(SCc2cccc(c2)C(F)(F)F)C1=O
Show InChI InChI=1S/C16H18F3NO2S/c1-3-9(2)12-13(21)14(15(22)20-12)23-8-10-5-4-6-11(7-10)16(17,18)19/h4-7,9,12,14H,3,8H2,1-2H3,(H,20,22)
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n/an/a 6.00E+4n/an/an/an/an/an/a



Darmstadt Technical University



Assay Description
The FRET assay was performed at 20 C on a FLUOstar (BMG Lab Technologies, D-77656 Offenburg) using 96-well microtiter plates (Dynex Microfluor 2, Cha...


J Comb Chem 8: 480-90


Article DOI: 10.1021/cc0600021
BindingDB Entry DOI: 10.7270/Q279439P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM93272
PNG
(Tetramic acid, 72)
Show SMILES O=C1OC(C(=O)C1Sc1ccccc1)c1ccccc1
Show InChI InChI=1S/C16H12O3S/c17-13-14(11-7-3-1-4-8-11)19-16(18)15(13)20-12-9-5-2-6-10-12/h1-10,14-15H
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n/an/a 1.05E+5n/an/an/an/an/an/a



Darmstadt Technical University



Assay Description
The FRET assay was performed at 20 C on a FLUOstar (BMG Lab Technologies, D-77656 Offenburg) using 96-well microtiter plates (Dynex Microfluor 2, Cha...


J Comb Chem 8: 480-90


Article DOI: 10.1021/cc0600021
BindingDB Entry DOI: 10.7270/Q279439P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM93271
PNG
(Tetramic acid, 56)
Show SMILES O=C1NC(Cc2ccccc2)C(=O)C1SCc1ccco1
Show InChI InChI=1S/C16H15NO3S/c18-14-13(9-11-5-2-1-3-6-11)17-16(19)15(14)21-10-12-7-4-8-20-12/h1-8,13,15H,9-10H2,(H,17,19)
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n/an/a 1.45E+5n/an/an/an/an/an/a



Darmstadt Technical University



Assay Description
The FRET assay was performed at 20 C on a FLUOstar (BMG Lab Technologies, D-77656 Offenburg) using 96-well microtiter plates (Dynex Microfluor 2, Cha...


J Comb Chem 8: 480-90


Article DOI: 10.1021/cc0600021
BindingDB Entry DOI: 10.7270/Q279439P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM93267
PNG
(Tetramic acid, 25)
Show SMILES CC(C)CC1NC(=O)C(SCc2cccc(c2)C(F)(F)F)C1=O
Show InChI InChI=1S/C16H18F3NO2S/c1-9(2)6-12-13(21)14(15(22)20-12)23-8-10-4-3-5-11(7-10)16(17,18)19/h3-5,7,9,12,14H,6,8H2,1-2H3,(H,20,22)
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n/an/a 1.94E+5n/an/an/an/an/an/a



Darmstadt Technical University



Assay Description
The FRET assay was performed at 20 C on a FLUOstar (BMG Lab Technologies, D-77656 Offenburg) using 96-well microtiter plates (Dynex Microfluor 2, Cha...


J Comb Chem 8: 480-90


Article DOI: 10.1021/cc0600021
BindingDB Entry DOI: 10.7270/Q279439P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM93277
PNG
(N-Substituted tetramic acid, 91)
Show SMILES COc1ccc(CN2CC(=O)C(Sc3ccccc3)C2=O)cc1
Show InChI InChI=1S/C18H17NO3S/c1-22-14-9-7-13(8-10-14)11-19-12-16(20)17(18(19)21)23-15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3
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n/an/a>2.00E+5n/an/an/an/an/an/a



Darmstadt Technical University



Assay Description
The FRET assay was performed at 20 C on a FLUOstar (BMG Lab Technologies, D-77656 Offenburg) using 96-well microtiter plates (Dynex Microfluor 2, Cha...


J Comb Chem 8: 480-90


Article DOI: 10.1021/cc0600021
BindingDB Entry DOI: 10.7270/Q279439P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM93276
PNG
(N-Substituted tetramic acid, 89)
Show SMILES FC(F)(F)c1cccc(CN2CC(=O)C(Sc3ccccc3)C2=O)c1
Show InChI InChI=1S/C18H14F3NO2S/c19-18(20,21)13-6-4-5-12(9-13)10-22-11-15(23)16(17(22)24)25-14-7-2-1-3-8-14/h1-9,16H,10-11H2
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n/an/a>2.00E+5n/an/an/an/an/an/a



Darmstadt Technical University



Assay Description
The FRET assay was performed at 20 C on a FLUOstar (BMG Lab Technologies, D-77656 Offenburg) using 96-well microtiter plates (Dynex Microfluor 2, Cha...


J Comb Chem 8: 480-90


Article DOI: 10.1021/cc0600021
BindingDB Entry DOI: 10.7270/Q279439P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM93275
PNG
(Tetramic acid, 77)
Show SMILES FC(F)(F)c1cccc(CSC2C(=O)OC(CCc3ccccc3)C2=O)c1
Show InChI InChI=1S/C20H17F3O3S/c21-20(22,23)15-8-4-7-14(11-15)12-27-18-17(24)16(26-19(18)25)10-9-13-5-2-1-3-6-13/h1-8,11,16,18H,9-10,12H2
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n/an/a>2.00E+5n/an/an/an/an/an/a



Darmstadt Technical University



Assay Description
The FRET assay was performed at 20 C on a FLUOstar (BMG Lab Technologies, D-77656 Offenburg) using 96-well microtiter plates (Dynex Microfluor 2, Cha...


J Comb Chem 8: 480-90


Article DOI: 10.1021/cc0600021
BindingDB Entry DOI: 10.7270/Q279439P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM93274
PNG
(Tetramic acid, 76)
Show SMILES O=C1OC(CCc2ccccc2)C(=O)C1Sc1ccccc1
Show InChI InChI=1S/C18H16O3S/c19-16-15(12-11-13-7-3-1-4-8-13)21-18(20)17(16)22-14-9-5-2-6-10-14/h1-10,15,17H,11-12H2
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n/an/a>2.00E+5n/an/an/an/an/an/a



Darmstadt Technical University



Assay Description
The FRET assay was performed at 20 C on a FLUOstar (BMG Lab Technologies, D-77656 Offenburg) using 96-well microtiter plates (Dynex Microfluor 2, Cha...


J Comb Chem 8: 480-90


Article DOI: 10.1021/cc0600021
BindingDB Entry DOI: 10.7270/Q279439P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM93273
PNG
(Tetramic acid, 74)
Show SMILES O=C1OC(C(=O)C1SCCc1ccccc1)c1ccccc1
Show InChI InChI=1S/C18H16O3S/c19-15-16(14-9-5-2-6-10-14)21-18(20)17(15)22-12-11-13-7-3-1-4-8-13/h1-10,16-17H,11-12H2
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n/an/a>2.00E+5n/an/an/an/an/an/a



Darmstadt Technical University



Assay Description
The FRET assay was performed at 20 C on a FLUOstar (BMG Lab Technologies, D-77656 Offenburg) using 96-well microtiter plates (Dynex Microfluor 2, Cha...


J Comb Chem 8: 480-90


Article DOI: 10.1021/cc0600021
BindingDB Entry DOI: 10.7270/Q279439P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM93270
PNG
(Tetramic acid, 44)
Show SMILES CCC(C)C1NC(=O)C(SCC(=O)NCc2ccc3OCOc3c2)C1=O
Show InChI InChI=1S/C18H22N2O5S/c1-3-10(2)15-16(22)17(18(23)20-15)26-8-14(21)19-7-11-4-5-12-13(6-11)25-9-24-12/h4-6,10,15,17H,3,7-9H2,1-2H3,(H,19,21)(H,20,23)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Darmstadt Technical University



Assay Description
The FRET assay was performed at 20 C on a FLUOstar (BMG Lab Technologies, D-77656 Offenburg) using 96-well microtiter plates (Dynex Microfluor 2, Cha...


J Comb Chem 8: 480-90


Article DOI: 10.1021/cc0600021
BindingDB Entry DOI: 10.7270/Q279439P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM93269
PNG
(Tetramic acid, 43)
Show SMILES CCC(C)C1NC(=O)C(SCc2ccco2)C1=O
Show InChI InChI=1S/C13H17NO3S/c1-3-8(2)10-11(15)12(13(16)14-10)18-7-9-5-4-6-17-9/h4-6,8,10,12H,3,7H2,1-2H3,(H,14,16)
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n/an/a 2.00E+5n/an/an/an/an/an/a



Darmstadt Technical University



Assay Description
The FRET assay was performed at 20 C on a FLUOstar (BMG Lab Technologies, D-77656 Offenburg) using 96-well microtiter plates (Dynex Microfluor 2, Cha...


J Comb Chem 8: 480-90


Article DOI: 10.1021/cc0600021
BindingDB Entry DOI: 10.7270/Q279439P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM93268
PNG
(Tetramic acid, 30)
Show SMILES CC(C)CC1NC(=O)C(SCC(=O)NCc2ccc3OCOc3c2)C1=O
Show InChI InChI=1S/C18H22N2O5S/c1-10(2)5-12-16(22)17(18(23)20-12)26-8-15(21)19-7-11-3-4-13-14(6-11)25-9-24-13/h3-4,6,10,12,17H,5,7-9H2,1-2H3,(H,19,21)(H,20,23)
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n/an/a 2.00E+5n/an/an/an/an/an/a



Darmstadt Technical University



Assay Description
The FRET assay was performed at 20 C on a FLUOstar (BMG Lab Technologies, D-77656 Offenburg) using 96-well microtiter plates (Dynex Microfluor 2, Cha...


J Comb Chem 8: 480-90


Article DOI: 10.1021/cc0600021
BindingDB Entry DOI: 10.7270/Q279439P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM93278
PNG
(N-Substituted tetramic acid, 92)
Show SMILES FC(F)(F)c1cccc(CSC2C(=O)CN(Cc3ccccc3)C2=O)c1
Show InChI InChI=1S/C19H16F3NO2S/c20-19(21,22)15-8-4-7-14(9-15)12-26-17-16(24)11-23(18(17)25)10-13-5-2-1-3-6-13/h1-9,17H,10-12H2
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n/an/a 2.12E+5n/an/an/an/an/an/a



Darmstadt Technical University



Assay Description
The FRET assay was performed at 20 C on a FLUOstar (BMG Lab Technologies, D-77656 Offenburg) using 96-well microtiter plates (Dynex Microfluor 2, Cha...


J Comb Chem 8: 480-90


Article DOI: 10.1021/cc0600021
BindingDB Entry DOI: 10.7270/Q279439P
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50150357
PNG
(4-({(S)-1-[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl...)
Show SMILES COC(=O)c1cc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc3OCOc3c2)cc(n1)C(=O)OC
Show InChI InChI=1S/C28H27N3O9/c1-36-27(34)21-12-19(13-22(30-21)28(35)37-2)38-15-25(32)31-20(10-17-6-4-3-5-7-17)26(33)29-14-18-8-9-23-24(11-18)40-16-39-23/h3-9,11-13,20H,10,14-16H2,1-2H3,(H,29,33)(H,31,32)/t20-/m0/s1
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n/an/a 3.96E+5n/an/an/an/an/an/a



Darmstadt Technical University

Curated by ChEMBL


Assay Description
Inhibition of fluorescent (GpYEEI) binding to Src protein tryrosine kinase SH2 domain


Bioorg Med Chem Lett 14: 4203-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.018
BindingDB Entry DOI: 10.7270/Q2VX0FZM
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50150359
PNG
(4-{[(S)-1-(3-Methoxy-benzylcarbamoyl)-2-phenyl-eth...)
Show SMILES COC(=O)c1cc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(OC)c2)cc(n1)C(=O)OC
Show InChI InChI=1S/C28H29N3O8/c1-36-20-11-7-10-19(12-20)16-29-26(33)22(13-18-8-5-4-6-9-18)31-25(32)17-39-21-14-23(27(34)37-2)30-24(15-21)28(35)38-3/h4-12,14-15,22H,13,16-17H2,1-3H3,(H,29,33)(H,31,32)/t22-/m0/s1
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n/an/a 6.63E+5n/an/an/an/an/an/a



Darmstadt Technical University

Curated by ChEMBL


Assay Description
Inhibition of fluorescent (GpYEEI) binding to Src protein tryrosine kinase SH2 domain


Bioorg Med Chem Lett 14: 4203-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.018
BindingDB Entry DOI: 10.7270/Q2VX0FZM
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50150356
PNG
(4-{[(S)-1-(3-Methoxy-benzylcarbamoyl)-2-methyl-pro...)
Show SMILES COC(=O)c1cc(OCC(=O)N[C@@H](C(C)C)C(=O)NCc2cccc(OC)c2)cc(n1)C(=O)OC
Show InChI InChI=1S/C24H29N3O8/c1-14(2)21(22(29)25-12-15-7-6-8-16(9-15)32-3)27-20(28)13-35-17-10-18(23(30)33-4)26-19(11-17)24(31)34-5/h6-11,14,21H,12-13H2,1-5H3,(H,25,29)(H,27,28)/t21-/m0/s1
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n/an/a 7.13E+5n/an/an/an/an/an/a



Darmstadt Technical University

Curated by ChEMBL


Assay Description
Inhibition of fluorescent (GpYEEI) binding to Src protein tryrosine kinase SH2 domain


Bioorg Med Chem Lett 14: 4203-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.018
BindingDB Entry DOI: 10.7270/Q2VX0FZM
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50150355
PNG
(4-[({(S)-[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]...)
Show SMILES COC(=O)c1cc(OCC(=O)N[C@H](C(=O)NCc2ccc3OCOc3c2)c2ccccc2)cc(n1)C(=O)OC
Show InChI InChI=1S/C27H25N3O9/c1-35-26(33)19-11-18(12-20(29-19)27(34)36-2)37-14-23(31)30-24(17-6-4-3-5-7-17)25(32)28-13-16-8-9-21-22(10-16)39-15-38-21/h3-12,24H,13-15H2,1-2H3,(H,28,32)(H,30,31)/t24-/m0/s1
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n/an/a 7.14E+5n/an/an/an/an/an/a



Darmstadt Technical University

Curated by ChEMBL


Assay Description
Inhibition of fluorescent (GpYEEI) binding to Src protein tryrosine kinase SH2 domain


Bioorg Med Chem Lett 14: 4203-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.018
BindingDB Entry DOI: 10.7270/Q2VX0FZM
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50150358
PNG
(5-{[(S)-1-(4-Methoxy-benzylcarbamoyl)-3-methyl-but...)
Show SMILES COc1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)COc2cc(cc(c2)C(O)=O)C(O)=O)cc1
Show InChI InChI=1S/C24H28N2O8/c1-14(2)8-20(22(28)25-12-15-4-6-18(33-3)7-5-15)26-21(27)13-34-19-10-16(23(29)30)9-17(11-19)24(31)32/h4-7,9-11,14,20H,8,12-13H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)(H,31,32)/t20-/m0/s1
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n/an/a 8.64E+5n/an/an/an/an/an/a



Darmstadt Technical University

Curated by ChEMBL


Assay Description
Inhibition of fluorescent (GpYEEI) binding to Src protein tryrosine kinase SH2 domain


Bioorg Med Chem Lett 14: 4203-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.018
BindingDB Entry DOI: 10.7270/Q2VX0FZM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM93286
PNG
(N-Substituted tetramic acid, 100)
Show SMILES O=C1CN(Cc2ccc3OCOc3c2)C(=O)C1SCCc1ccccc1
Show InChI InChI=1S/C20H19NO4S/c22-16-12-21(11-15-6-7-17-18(10-15)25-13-24-17)20(23)19(16)26-9-8-14-4-2-1-3-5-14/h1-7,10,19H,8-9,11-13H2
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n/an/a 1.39E+8n/an/an/an/an/an/a



Darmstadt Technical University



Assay Description
The FRET assay was performed at 20 C on a FLUOstar (BMG Lab Technologies, D-77656 Offenburg) using 96-well microtiter plates (Dynex Microfluor 2, Cha...


J Comb Chem 8: 480-90


Article DOI: 10.1021/cc0600021
BindingDB Entry DOI: 10.7270/Q279439P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM93279
PNG
(N-Substituted tetramic acid, 93)
Show SMILES FC(F)(F)c1cccc(CSC2C(=O)CN(CCc3ccccc3)C2=O)c1
Show InChI InChI=1S/C20H18F3NO2S/c21-20(22,23)16-8-4-7-15(11-16)13-27-18-17(25)12-24(19(18)26)10-9-14-5-2-1-3-6-14/h1-8,11,18H,9-10,12-13H2
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n/an/a 1.84E+8n/an/an/an/an/an/a



Darmstadt Technical University



Assay Description
The FRET assay was performed at 20 C on a FLUOstar (BMG Lab Technologies, D-77656 Offenburg) using 96-well microtiter plates (Dynex Microfluor 2, Cha...


J Comb Chem 8: 480-90


Article DOI: 10.1021/cc0600021
BindingDB Entry DOI: 10.7270/Q279439P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM93289
PNG
(N-Substituted tetramic acid, 101)
Show SMILES COc1ccc(CN2CC(=O)C(SCCc3ccccc3)C2=O)cc1
Show InChI InChI=1S/C20H21NO3S/c1-24-17-9-7-16(8-10-17)13-21-14-18(22)19(20(21)23)25-12-11-15-5-3-2-4-6-15/h2-10,19H,11-14H2,1H3
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n/an/a>2.00E+8n/an/an/an/an/an/a



Darmstadt Technical University



Assay Description
The FRET assay was performed at 20 C on a FLUOstar (BMG Lab Technologies, D-77656 Offenburg) using 96-well microtiter plates (Dynex Microfluor 2, Cha...


J Comb Chem 8: 480-90


Article DOI: 10.1021/cc0600021
BindingDB Entry DOI: 10.7270/Q279439P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM93287
PNG
(Sulfo-tetramic acid, 108)
Show SMILES CC(C)CC1NC(=O)C(C1=O)S(=O)Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C16H18F3NO3S/c1-9(2)6-12-13(21)14(15(22)20-12)24(23)8-10-4-3-5-11(7-10)16(17,18)19/h3-5,7,9,12,14H,6,8H2,1-2H3,(H,20,22)
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n/an/a>2.00E+8n/an/an/an/an/an/a



Darmstadt Technical University



Assay Description
The FRET assay was performed at 20 C on a FLUOstar (BMG Lab Technologies, D-77656 Offenburg) using 96-well microtiter plates (Dynex Microfluor 2, Cha...


J Comb Chem 8: 480-90


Article DOI: 10.1021/cc0600021
BindingDB Entry DOI: 10.7270/Q279439P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM93288
PNG
(Sulfo-tetramic acid, 109)
Show SMILES CC(C)CC1NC(=O)C(C1=O)S(=O)(=O)Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C16H18F3NO4S/c1-9(2)6-12-13(21)14(15(22)20-12)25(23,24)8-10-4-3-5-11(7-10)16(17,18)19/h3-5,7,9,12,14H,6,8H2,1-2H3,(H,20,22)
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n/an/a>2.00E+8n/an/an/an/an/an/a



Darmstadt Technical University



Assay Description
The FRET assay was performed at 20 C on a FLUOstar (BMG Lab Technologies, D-77656 Offenburg) using 96-well microtiter plates (Dynex Microfluor 2, Cha...


J Comb Chem 8: 480-90


Article DOI: 10.1021/cc0600021
BindingDB Entry DOI: 10.7270/Q279439P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM93285
PNG
(N-Substituted tetramic acid, 99)
Show SMILES FC(F)(F)c1cccc(CN2CC(=O)C(SCCc3ccccc3)C2=O)c1
Show InChI InChI=1S/C20H18F3NO2S/c21-20(22,23)16-8-4-7-15(11-16)12-24-13-17(25)18(19(24)26)27-10-9-14-5-2-1-3-6-14/h1-8,11,18H,9-10,12-13H2
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n/an/a 2.12E+8n/an/an/an/an/an/a



Darmstadt Technical University



Assay Description
The FRET assay was performed at 20 C on a FLUOstar (BMG Lab Technologies, D-77656 Offenburg) using 96-well microtiter plates (Dynex Microfluor 2, Cha...


J Comb Chem 8: 480-90


Article DOI: 10.1021/cc0600021
BindingDB Entry DOI: 10.7270/Q279439P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM93282
PNG
(N-Substituted tetramic acid, 96)
Show SMILES COc1ccc(CN2CC(=O)C(SCc3cccc(c3)C(F)(F)F)C2=O)cc1
Show InChI InChI=1S/C20H18F3NO3S/c1-27-16-7-5-13(6-8-16)10-24-11-17(25)18(19(24)26)28-12-14-3-2-4-15(9-14)20(21,22)23/h2-9,18H,10-12H2,1H3
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n/an/a 2.41E+8n/an/an/an/an/an/a



Darmstadt Technical University



Assay Description
The FRET assay was performed at 20 C on a FLUOstar (BMG Lab Technologies, D-77656 Offenburg) using 96-well microtiter plates (Dynex Microfluor 2, Cha...


J Comb Chem 8: 480-90


Article DOI: 10.1021/cc0600021
BindingDB Entry DOI: 10.7270/Q279439P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM93280
PNG
(N-Substituted tetramic acid, 94)
Show SMILES FC(F)(F)c1cccc(CSC2C(=O)CN(Cc3cccc(c3)C(F)(F)F)C2=O)c1
Show InChI InChI=1S/C20H15F6NO2S/c21-19(22,23)14-5-1-3-12(7-14)9-27-10-16(28)17(18(27)29)30-11-13-4-2-6-15(8-13)20(24,25)26/h1-8,17H,9-11H2
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n/an/a 2.58E+8n/an/an/an/an/an/a



Darmstadt Technical University



Assay Description
The FRET assay was performed at 20 C on a FLUOstar (BMG Lab Technologies, D-77656 Offenburg) using 96-well microtiter plates (Dynex Microfluor 2, Cha...


J Comb Chem 8: 480-90


Article DOI: 10.1021/cc0600021
BindingDB Entry DOI: 10.7270/Q279439P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM93281
PNG
(N-Substituted tetramic acid, 95)
Show SMILES FC(F)(F)c1cccc(CSC2C(=O)CN(Cc3ccc4OCOc4c3)C2=O)c1
Show InChI InChI=1S/C20H16F3NO4S/c21-20(22,23)14-3-1-2-13(6-14)10-29-18-15(25)9-24(19(18)26)8-12-4-5-16-17(7-12)28-11-27-16/h1-7,18H,8-11H2
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n/an/a 2.65E+8n/an/an/an/an/an/a



Darmstadt Technical University



Assay Description
The FRET assay was performed at 20 C on a FLUOstar (BMG Lab Technologies, D-77656 Offenburg) using 96-well microtiter plates (Dynex Microfluor 2, Cha...


J Comb Chem 8: 480-90


Article DOI: 10.1021/cc0600021
BindingDB Entry DOI: 10.7270/Q279439P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM93284
PNG
(N-Substituted tetramic acid, 98)
Show SMILES O=C1CN(CCc2ccccc2)C(=O)C1SCCc1ccccc1
Show InChI InChI=1S/C20H21NO2S/c22-18-15-21(13-11-16-7-3-1-4-8-16)20(23)19(18)24-14-12-17-9-5-2-6-10-17/h1-10,19H,11-15H2
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n/an/a 4.24E+8n/an/an/an/an/an/a



Darmstadt Technical University



Assay Description
The FRET assay was performed at 20 C on a FLUOstar (BMG Lab Technologies, D-77656 Offenburg) using 96-well microtiter plates (Dynex Microfluor 2, Cha...


J Comb Chem 8: 480-90


Article DOI: 10.1021/cc0600021
BindingDB Entry DOI: 10.7270/Q279439P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM93283
PNG
(N-Substituted tetramic acid, 97)
Show SMILES O=C1CN(Cc2ccccc2)C(=O)C1SCCc1ccccc1
Show InChI InChI=1S/C19H19NO2S/c21-17-14-20(13-16-9-5-2-6-10-16)19(22)18(17)23-12-11-15-7-3-1-4-8-15/h1-10,18H,11-14H2
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n/an/a 4.59E+8n/an/an/an/an/an/a



Darmstadt Technical University



Assay Description
The FRET assay was performed at 20 C on a FLUOstar (BMG Lab Technologies, D-77656 Offenburg) using 96-well microtiter plates (Dynex Microfluor 2, Cha...


J Comb Chem 8: 480-90


Article DOI: 10.1021/cc0600021
BindingDB Entry DOI: 10.7270/Q279439P
More data for this
Ligand-Target Pair