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Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 1668   
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
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM13152
PNG
((2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbu...)
Show SMILES CC[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C27H36N4O3/c1-4-21(28)25(32)29-23(18(2)3)27(34)31-17-11-16-22(31)26(33)30-24(19-12-7-5-8-13-19)20-14-9-6-10-15-20/h5-10,12-15,18,21-24H,4,11,16-17,28H2,1-3H3,(H,29,32)(H,30,33)/t21-,22-,23-/m0/s1
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PubMed
24 -43.1n/an/an/an/an/a7.522



University of Michigan



Assay Description
A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...


Bioorg Med Chem Lett 15: 793-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.008
BindingDB Entry DOI: 10.7270/Q2H41PP8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM13151
PNG
((2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylb...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C26H34N4O3/c1-17(2)22(28-24(31)18(3)27)26(33)30-16-10-15-21(30)25(32)29-23(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,17-18,21-23H,10,15-16,27H2,1-3H3,(H,28,31)(H,29,32)/t18-,21-,22-/m0/s1
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PubMed
28 -42.7n/an/an/an/an/a7.522



University of Michigan



Assay Description
A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...


Bioorg Med Chem Lett 15: 793-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.008
BindingDB Entry DOI: 10.7270/Q2H41PP8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM13155
PNG
((2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbu...)
Show SMILES CC[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C21H32N4O3/c1-4-16(22)19(26)24-18(14(2)3)21(28)25-12-8-11-17(25)20(27)23-13-15-9-6-5-7-10-15/h5-7,9-10,14,16-18H,4,8,11-13,22H2,1-3H3,(H,23,27)(H,24,26)/t16-,17-,18-/m0/s1
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PubMed
81 -40.1n/an/an/an/an/a7.522



University of Michigan



Assay Description
A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...


Bioorg Med Chem Lett 15: 793-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.008
BindingDB Entry DOI: 10.7270/Q2H41PP8
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM13150
PNG
((2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylb...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1 |r|
Show InChI InChI=1S/C21H32N4O3/c1-14(2)18(24-19(26)15(3)22)21(28)25-13-7-10-17(25)20(27)23-12-11-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-18H,7,10-13,22H2,1-3H3,(H,23,27)(H,24,26)/t15-,17-,18-/m0/s1
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PubMed
150 -38.6n/an/an/an/an/a7.522



University of Michigan



Assay Description
A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...


Bioorg Med Chem Lett 15: 793-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.008
BindingDB Entry DOI: 10.7270/Q2H41PP8
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM13148
PNG
((2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylb...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCc1cccs1 |r|
Show InChI InChI=1S/C18H28N4O3S/c1-11(2)15(21-16(23)12(3)19)18(25)22-8-4-7-14(22)17(24)20-10-13-6-5-9-26-13/h5-6,9,11-12,14-15H,4,7-8,10,19H2,1-3H3,(H,20,24)(H,21,23)/t12-,14-,15-/m0/s1
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PubMed
180 -38.1n/an/an/an/an/a7.522



University of Michigan



Assay Description
A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...


Bioorg Med Chem Lett 15: 793-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.008
BindingDB Entry DOI: 10.7270/Q2H41PP8
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM13147
PNG
((2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylb...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCc1ccco1 |r|
Show InChI InChI=1S/C18H28N4O4/c1-11(2)15(21-16(23)12(3)19)18(25)22-8-4-7-14(22)17(24)20-10-13-6-5-9-26-13/h5-6,9,11-12,14-15H,4,7-8,10,19H2,1-3H3,(H,20,24)(H,21,23)/t12-,14-,15-/m0/s1
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PubMed
220 -37.6n/an/an/an/an/a7.522



University of Michigan



Assay Description
A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...


Bioorg Med Chem Lett 15: 793-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.008
BindingDB Entry DOI: 10.7270/Q2H41PP8
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM13142
PNG
((2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylb...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C20H30N4O3/c1-13(2)17(23-18(25)14(3)21)20(27)24-11-7-10-16(24)19(26)22-12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-17H,7,10-12,21H2,1-3H3,(H,22,26)(H,23,25)/t14-,16-,17-/m0/s1
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PubMed
290 -36.9n/an/an/an/an/a7.522



University of Michigan



Assay Description
A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...


Bioorg Med Chem Lett 15: 793-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.008
BindingDB Entry DOI: 10.7270/Q2H41PP8
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM13153
PNG
((2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-(3-p...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1CCCc1ccccc1 |r|
Show InChI InChI=1S/C21H33N3O2/c1-15(2)19(23-20(25)16(3)22)21(26)24-14-8-13-18(24)12-7-11-17-9-5-4-6-10-17/h4-6,9-10,15-16,18-19H,7-8,11-14,22H2,1-3H3,(H,23,25)/t16-,18+,19-/m0/s1
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PubMed
1.20E+3 -33.5n/an/an/an/an/a7.522



University of Michigan



Assay Description
A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...


Bioorg Med Chem Lett 15: 793-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.008
BindingDB Entry DOI: 10.7270/Q2H41PP8
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM13146
PNG
((2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylb...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCC1CCCCC1 |r|
Show InChI InChI=1S/C20H36N4O3/c1-13(2)17(23-18(25)14(3)21)20(27)24-11-7-10-16(24)19(26)22-12-15-8-5-4-6-9-15/h13-17H,4-12,21H2,1-3H3,(H,22,26)(H,23,25)/t14-,16-,17-/m0/s1
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PubMed
1.27E+3 -33.3n/an/an/an/an/a7.522



University of Michigan



Assay Description
A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...


Bioorg Med Chem Lett 15: 793-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.008
BindingDB Entry DOI: 10.7270/Q2H41PP8
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM13156
PNG
((2S)-1-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3...)
Show SMILES CC(C)[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C22H34N4O3/c1-14(2)18(23)21(28)25-19(15(3)4)22(29)26-12-8-11-17(26)20(27)24-13-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-19H,8,11-13,23H2,1-4H3,(H,24,27)(H,25,28)/t17-,18-,19-/m0/s1
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PubMed
4.15E+3 -30.4n/an/an/an/an/a7.522



University of Michigan



Assay Description
A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...


Bioorg Med Chem Lett 15: 793-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.008
BindingDB Entry DOI: 10.7270/Q2H41PP8
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM13145
PNG
((2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylb...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCC1CC1 |r|
Show InChI InChI=1S/C17H30N4O3/c1-10(2)14(20-15(22)11(3)18)17(24)21-8-4-5-13(21)16(23)19-9-12-6-7-12/h10-14H,4-9,18H2,1-3H3,(H,19,23)(H,20,22)/t11-,13-,14-/m0/s1
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Article
PubMed
4.41E+3 -30.3n/an/an/an/an/a7.522



University of Michigan



Assay Description
A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...


Bioorg Med Chem Lett 15: 793-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.008
BindingDB Entry DOI: 10.7270/Q2H41PP8
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM13149
PNG
((2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylb...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1 |r|
Show InChI InChI=1S/C19H28N4O3/c1-12(2)16(22-17(24)13(3)20)19(26)23-11-7-10-15(23)18(25)21-14-8-5-4-6-9-14/h4-6,8-9,12-13,15-16H,7,10-11,20H2,1-3H3,(H,21,25)(H,22,24)/t13-,15-,16-/m0/s1
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PubMed
4.90E+3 -30.0n/an/an/an/an/a7.522



University of Michigan



Assay Description
A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...


Bioorg Med Chem Lett 15: 793-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.008
BindingDB Entry DOI: 10.7270/Q2H41PP8
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM13143
PNG
((2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylb...)
Show SMILES CC(C)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C |r|
Show InChI InChI=1S/C17H32N4O3/c1-10(2)9-19-16(23)13-7-6-8-21(13)17(24)14(11(3)4)20-15(22)12(5)18/h10-14H,6-9,18H2,1-5H3,(H,19,23)(H,20,22)/t12-,13-,14-/m0/s1
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PubMed
1.34E+4 -27.5n/an/an/an/an/a7.522



University of Michigan



Assay Description
A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...


Bioorg Med Chem Lett 15: 793-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.008
BindingDB Entry DOI: 10.7270/Q2H41PP8
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM13144
PNG
((2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylb...)
Show SMILES CCC(CC)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C |r|
Show InChI InChI=1S/C19H36N4O3/c1-6-14(7-2)11-21-18(25)15-9-8-10-23(15)19(26)16(12(3)4)22-17(24)13(5)20/h12-16H,6-11,20H2,1-5H3,(H,21,25)(H,22,24)/t13-,15-,16-/m0/s1
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PubMed
2.45E+4 -26.1n/an/an/an/an/a7.522



University of Michigan



Assay Description
A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...


Bioorg Med Chem Lett 15: 793-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.008
BindingDB Entry DOI: 10.7270/Q2H41PP8
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM13157
PNG
((2S)-1-[(2S)-2-[(2S)-2-aminopentanamido]-3-methylb...)
Show SMILES CCC[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C22H34N4O3/c1-4-9-17(23)20(27)25-19(15(2)3)22(29)26-13-8-12-18(26)21(28)24-14-16-10-6-5-7-11-16/h5-7,10-11,15,17-19H,4,8-9,12-14,23H2,1-3H3,(H,24,28)(H,25,27)/t17-,18-,19-/m0/s1
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PubMed
5.40E+4 -24.1n/an/an/an/an/a7.522



University of Michigan



Assay Description
A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...


Bioorg Med Chem Lett 15: 793-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.008
BindingDB Entry DOI: 10.7270/Q2H41PP8
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM13154
PNG
((2S)-1-[(2S)-2-(2-aminoacetamido)-3-methylbutanoyl...)
Show SMILES CC(C)[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1 |r|
Show InChI InChI=1S/C20H30N4O3/c1-14(2)18(23-17(25)13-21)20(27)24-12-6-9-16(24)19(26)22-11-10-15-7-4-3-5-8-15/h3-5,7-8,14,16,18H,6,9-13,21H2,1-2H3,(H,22,26)(H,23,25)/t16-,18-/m0/s1
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PubMed
6.80E+4 -23.5n/an/an/an/an/a7.522



University of Michigan



Assay Description
A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...


Bioorg Med Chem Lett 15: 793-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.008
BindingDB Entry DOI: 10.7270/Q2H41PP8
More data for this
Ligand-Target Pair