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PubMed code 15317454

Compile data set for download or QSAR
Found 15 hits of Enzyme Inhibition Constant Data   
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))		BDBM13167
PNG
((2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1S/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/t16-,19-,20-,21+/m0/s1
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n/an/an/a 706n/an/an/a7.422



Abbott Laboratories



Assay Description
A fluorescence polarization anisotropy (FPA) competition assay was used to determine the affinities of compounds to BIR3 protein. Fluorescence polari...

J Med Chem 47: 4417-26 (2004)


Article DOI: 10.1021/jm040037k
BindingDB Entry DOI: 10.7270/Q27M065Q
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))		BDBM13178
PNG
((2S,4S)-1-[(2S)-2-[(2S)-2-(dimethylamino)propanami...)
Show SMILES C[C@H](N(C)C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)Oc1ccccc1)C(C)(C)C |r|
Show InChI InChI=1S/C32H44N4O4/c1-21(35(5)6)29(37)34-28(32(2,3)4)31(39)36-20-24(40-23-15-8-7-9-16-23)19-27(36)30(38)33-26-18-12-14-22-13-10-11-17-25(22)26/h7-11,13,15-17,21,24,26-28H,12,14,18-20H2,1-6H3,(H,33,38)(H,34,37)/t21-,24-,26+,27-,28+/m0/s1
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n/an/an/a>1.00E+3n/an/an/a7.422



Abbott Laboratories



Assay Description
A fluorescence polarization anisotropy (FPA) competition assay was used to determine the affinities of compounds to BIR3 protein. Fluorescence polari...

J Med Chem 47: 4417-26 (2004)


Article DOI: 10.1021/jm040037k
BindingDB Entry DOI: 10.7270/Q27M065Q
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))		BDBM13180
PNG
((2S)-1-[(2S)-3,3-dimethyl-2-[(2R)-2-(methylamino)p...)
Show SMILES CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1S/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/t16-,19-,20+,21-/m1/s1
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n/an/an/a>1.00E+3n/an/an/a7.422



Abbott Laboratories



Assay Description
A fluorescence polarization anisotropy (FPA) competition assay was used to determine the affinities of compounds to BIR3 protein. Fluorescence polari...

J Med Chem 47: 4417-26 (2004)


Article DOI: 10.1021/jm040037k
BindingDB Entry DOI: 10.7270/Q27M065Q
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))		BDBM13168
PNG
((2S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1S/C24H36N4O3/c1-15(25-5)21(29)27-20(24(2,3)4)23(31)28-14-8-11-19(28)22(30)26-18-13-12-16-9-6-7-10-17(16)18/h6-7,9-10,15,18-20,25H,8,11-14H2,1-5H3,(H,26,30)(H,27,29)/t15-,18+,19-,20+/m0/s1
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n/an/an/a 29n/an/an/a7.422



Abbott Laboratories



Assay Description
A fluorescence polarization anisotropy (FPA) competition assay was used to determine the affinities of compounds to BIR3 protein. Fluorescence polari...

J Med Chem 47: 4417-26 (2004)


Article DOI: 10.1021/jm040037k
BindingDB Entry DOI: 10.7270/Q27M065Q
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))		BDBM13170
PNG
((2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1S/C25H34N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-8,10-13,16,20-21,26H,9,14-15H2,1-5H3,(H,27,31)(H,28,30)/t16-,20-,21+/m0/s1
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n/an/an/a>500n/an/an/a7.422



Abbott Laboratories



Assay Description
A fluorescence polarization anisotropy (FPA) competition assay was used to determine the affinities of compounds to BIR3 protein. Fluorescence polari...

J Med Chem 47: 4417-26 (2004)


Article DOI: 10.1021/jm040037k
BindingDB Entry DOI: 10.7270/Q27M065Q
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))		BDBM13171
PNG
((2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2ccccc2c1)C(C)(C)C |r|
Show InChI InChI=1S/C25H34N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-14-8-11-20(29)23(31)27-19-13-12-17-9-6-7-10-18(17)15-19/h6-7,9-10,12-13,15-16,20-21,26H,8,11,14H2,1-5H3,(H,27,31)(H,28,30)/t16-,20-,21+/m0/s1
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n/an/an/a>1.00E+3n/an/an/a7.422



Abbott Laboratories



Assay Description
A fluorescence polarization anisotropy (FPA) competition assay was used to determine the affinities of compounds to BIR3 protein. Fluorescence polari...

J Med Chem 47: 4417-26 (2004)


Article DOI: 10.1021/jm040037k
BindingDB Entry DOI: 10.7270/Q27M065Q
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))		BDBM13179
PNG
((2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(dimethylamino...)
Show SMILES C[C@H](N(C)C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc12 |r|
Show InChI InChI=1S/C28H42N4O3/c1-19(31(2)3)26(33)30-25(21-12-5-4-6-13-21)28(35)32-18-10-17-24(32)27(34)29-23-16-9-14-20-11-7-8-15-22(20)23/h7-8,11,15,19,21,23-25H,4-6,9-10,12-14,16-18H2,1-3H3,(H,29,34)(H,30,33)/t19-,23+,24-,25-/m0/s1
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n/an/an/a>1.00E+3n/an/an/a7.422



Abbott Laboratories



Assay Description
A fluorescence polarization anisotropy (FPA) competition assay was used to determine the affinities of compounds to BIR3 protein. Fluorescence polari...

J Med Chem 47: 4417-26 (2004)


Article DOI: 10.1021/jm040037k
BindingDB Entry DOI: 10.7270/Q27M065Q
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))		BDBM13173
PNG
((2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1)C(C)(C)C |r|
Show InChI InChI=1S/C23H36N4O3/c1-16(24-5)20(28)26-19(23(2,3)4)22(30)27-15-9-12-18(27)21(29)25-14-13-17-10-7-6-8-11-17/h6-8,10-11,16,18-19,24H,9,12-15H2,1-5H3,(H,25,29)(H,26,28)/t16-,18-,19+/m0/s1
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n/an/an/a 167n/an/an/a7.422



Abbott Laboratories



Assay Description
A fluorescence polarization anisotropy (FPA) competition assay was used to determine the affinities of compounds to BIR3 protein. Fluorescence polari...

J Med Chem 47: 4417-26 (2004)


Article DOI: 10.1021/jm040037k
BindingDB Entry DOI: 10.7270/Q27M065Q
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))		BDBM13176
PNG
((2S,4S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(methylamin...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)Oc1ccccc1 |r|
Show InChI InChI=1S/C33H44N4O4/c1-22(34-2)31(38)36-30(24-13-5-3-6-14-24)33(40)37-21-26(41-25-16-7-4-8-17-25)20-29(37)32(39)35-28-19-11-15-23-12-9-10-18-27(23)28/h4,7-10,12,16-18,22,24,26,28-30,34H,3,5-6,11,13-15,19-21H2,1-2H3,(H,35,39)(H,36,38)/t22-,26-,28+,29-,30-/m0/s1
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n/an/an/a 6n/an/an/a7.422



Abbott Laboratories



Assay Description
A fluorescence polarization anisotropy (FPA) competition assay was used to determine the affinities of compounds to BIR3 protein. Fluorescence polari...

J Med Chem 47: 4417-26 (2004)


Article DOI: 10.1021/jm040037k
BindingDB Entry DOI: 10.7270/Q27M065Q
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))		BDBM13166
PNG
((2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1S/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/t16-,19+,20-,21+/m0/s1
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n/an/an/a 12n/an/an/a7.422



Abbott Laboratories



Assay Description
A fluorescence polarization anisotropy (FPA) competition assay was used to determine the affinities of compounds to BIR3 protein. Fluorescence polari...

J Med Chem 47: 4417-26 (2004)


Article DOI: 10.1021/jm040037k
BindingDB Entry DOI: 10.7270/Q27M065Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))		BDBM13177
PNG
((2S)-1-[(2S)-2-[(2S)-2-(dimethylamino)propanamido]...)
Show SMILES C[C@H](N(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1S/C26H40N4O3/c1-17(29(5)6)23(31)28-22(26(2,3)4)25(33)30-16-10-15-21(30)24(32)27-20-14-9-12-18-11-7-8-13-19(18)20/h7-8,11,13,17,20-22H,9-10,12,14-16H2,1-6H3,(H,27,32)(H,28,31)/t17-,20+,21-,22+/m0/s1
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n/an/an/a>1.00E+3n/an/an/a7.422



Abbott Laboratories



Assay Description
A fluorescence polarization anisotropy (FPA) competition assay was used to determine the affinities of compounds to BIR3 protein. Fluorescence polari...

J Med Chem 47: 4417-26 (2004)


Article DOI: 10.1021/jm040037k
BindingDB Entry DOI: 10.7270/Q27M065Q
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))		BDBM13169
PNG
((2S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1S/C24H36N4O3/c1-15(25-5)21(29)27-20(24(2,3)4)23(31)28-14-8-11-19(28)22(30)26-18-13-12-16-9-6-7-10-17(16)18/h6-7,9-10,15,18-20,25H,8,11-14H2,1-5H3,(H,26,30)(H,27,29)/t15-,18-,19-,20+/m0/s1
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n/an/an/a>1.00E+3n/an/an/a7.422



Abbott Laboratories



Assay Description
A fluorescence polarization anisotropy (FPA) competition assay was used to determine the affinities of compounds to BIR3 protein. Fluorescence polari...

J Med Chem 47: 4417-26 (2004)


Article DOI: 10.1021/jm040037k
BindingDB Entry DOI: 10.7270/Q27M065Q
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))		BDBM13174
PNG
((2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamin...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)Oc1ccccc1)C(C)(C)C |r|
Show InChI InChI=1S/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-23(39-22-14-7-6-8-15-22)18-26(35)29(37)33-25-17-11-13-21-12-9-10-16-24(21)25/h6-10,12,14-16,20,23,25-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23-,25+,26-,27+/m0/s1
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n/an/an/a 5n/an/an/a7.422



Abbott Laboratories



Assay Description
A fluorescence polarization anisotropy (FPA) competition assay was used to determine the affinities of compounds to BIR3 protein. Fluorescence polari...

J Med Chem 47: 4417-26 (2004)


Article DOI: 10.1021/jm040037k
BindingDB Entry DOI: 10.7270/Q27M065Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))		BDBM13175
PNG
((2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(methylamino)p...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc12 |r|
Show InChI InChI=1S/C27H40N4O3/c1-18(28-2)25(32)30-24(20-11-4-3-5-12-20)27(34)31-17-9-16-23(31)26(33)29-22-15-8-13-19-10-6-7-14-21(19)22/h6-7,10,14,18,20,22-24,28H,3-5,8-9,11-13,15-17H2,1-2H3,(H,29,33)(H,30,32)/t18-,22+,23-,24-/m0/s1
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n/an/an/a 16n/an/an/a7.422



Abbott Laboratories



Assay Description
A fluorescence polarization anisotropy (FPA) competition assay was used to determine the affinities of compounds to BIR3 protein. Fluorescence polari...

J Med Chem 47: 4417-26 (2004)


Article DOI: 10.1021/jm040037k
BindingDB Entry DOI: 10.7270/Q27M065Q
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))		BDBM13172
PNG
((2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1c2ccccc2-c2ccccc12)C(C)(C)C |r|
Show InChI InChI=1S/C28H36N4O3/c1-17(29-5)25(33)31-24(28(2,3)4)27(35)32-16-10-15-22(32)26(34)30-23-20-13-8-6-11-18(20)19-12-7-9-14-21(19)23/h6-9,11-14,17,22-24,29H,10,15-16H2,1-5H3,(H,30,34)(H,31,33)/t17-,22-,24+/m0/s1
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n/an/an/a 47n/an/an/a7.422



Abbott Laboratories



Assay Description
A fluorescence polarization anisotropy (FPA) competition assay was used to determine the affinities of compounds to BIR3 protein. Fluorescence polari...

J Med Chem 47: 4417-26 (2004)


Article DOI: 10.1021/jm040037k
BindingDB Entry DOI: 10.7270/Q27M065Q
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%