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Compile Data Set for Download or QSAR

Found 403 hits Enz. Inhib. hit(s) with Target = 'BIR3'   
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
XIAP-BIR3


(Homo sapiens (human))
BDBM17336
PNG
((2S)-2-{[(2S)-1-({2-[(1S)-1-aminoethyl]-1,3-oxazol...)
Show SMILES C[C@H](N)c1nc(co1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C20H24N4O5/c1-12(21)18-23-15(11-29-18)19(26)24-9-5-8-16(24)17(25)22-14(20(27)28)10-13-6-3-2-4-7-13/h2-4,6-7,11-12,14,16H,5,8-10,21H2,1H3,(H,22,25)(H,27,28)/t12-,14-,16-/m0/s1
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PubMed
n/an/an/a 1.10E+4n/an/an/a7.022



Princeton University



Assay Description
AVPC-badan can be displaced from the binding pocket of the protein by test compounds. As the dye is displaced from the binding pocket, the emission i...


Bioorg Med Chem 15: 2935-43 (2007)


Article DOI: 10.1016/j.bmc.2007.02.010
BindingDB Entry DOI: 10.7270/Q2KS6PT4
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM17340
PNG
((2S,3R)-2-{[(2S)-1-({2-[(1S)-1-aminoethyl]-1,3-oxa...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1coc(n1)[C@H](C)N)C(O)=O
Show InChI InChI=1S/C17H26N4O5/c1-4-9(2)13(17(24)25)20-14(22)12-6-5-7-21(12)16(23)11-8-26-15(19-11)10(3)18/h8-10,12-13H,4-7,18H2,1-3H3,(H,20,22)(H,24,25)/t9-,10+,12+,13+/m1/s1
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n/an/an/a 3.00E+5n/an/an/a7.022



Princeton University



Assay Description
AVPC-badan can be displaced from the binding pocket of the protein by test compounds. As the dye is displaced from the binding pocket, the emission i...


Bioorg Med Chem 15: 2935-43 (2007)


Article DOI: 10.1016/j.bmc.2007.02.010
BindingDB Entry DOI: 10.7270/Q2KS6PT4
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM17339
PNG
((2S)-2-{[(2S)-1-({2-[(1S)-1-aminoethyl]-1,3-oxazol...)
Show SMILES C[C@H](N)c1nc(co1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C20H24N4O6/c1-11(21)18-23-15(10-30-18)19(27)24-8-2-3-16(24)17(26)22-14(20(28)29)9-12-4-6-13(25)7-5-12/h4-7,10-11,14,16,25H,2-3,8-9,21H2,1H3,(H,22,26)(H,28,29)/t11-,14-,16-/m0/s1
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n/an/an/a 1.20E+5n/an/an/a7.022



Princeton University



Assay Description
AVPC-badan can be displaced from the binding pocket of the protein by test compounds. As the dye is displaced from the binding pocket, the emission i...


Bioorg Med Chem 15: 2935-43 (2007)


Article DOI: 10.1016/j.bmc.2007.02.010
BindingDB Entry DOI: 10.7270/Q2KS6PT4
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM17338
PNG
((2S)-2-{[(2S)-1-({2-[(1S)-1-aminoethyl]-1,3-oxazol...)
Show SMILES C[C@H](N)c1nc(co1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C22H25N5O5/c1-12(23)20-26-17(11-32-20)21(29)27-8-4-7-18(27)19(28)25-16(22(30)31)9-13-10-24-15-6-3-2-5-14(13)15/h2-3,5-6,10-12,16,18,24H,4,7-9,23H2,1H3,(H,25,28)(H,30,31)/t12-,16-,18-/m0/s1
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n/an/an/a 3.00E+4n/an/an/a7.022



Princeton University



Assay Description
AVPC-badan can be displaced from the binding pocket of the protein by test compounds. As the dye is displaced from the binding pocket, the emission i...


Bioorg Med Chem 15: 2935-43 (2007)


Article DOI: 10.1016/j.bmc.2007.02.010
BindingDB Entry DOI: 10.7270/Q2KS6PT4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
XIAP-BIR3


(Homo sapiens (human))
BDBM17344
PNG
((2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H33N5O5/c1-13(2)20(28-21(30)14(3)25)23(32)29-10-6-9-19(29)22(31)27-18(24(33)34)11-15-12-26-17-8-5-4-7-16(15)17/h4-5,7-8,12-14,18-20,26H,6,9-11,25H2,1-3H3,(H,27,31)(H,28,30)(H,33,34)/t14-,18-,19-,20-/m0/s1
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50 -41.3n/an/an/an/an/a7.222



Genentech



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


ACS Chem Biol 1: 525-33 (2006)


Article DOI: 10.1021/cb600276q
BindingDB Entry DOI: 10.7270/Q2G15Z34
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM17347
PNG
((3R,6S,9aR)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2SC[C@H](N2C1=O)C(=O)Nc1cc(C)nn1-c1ccccc1
Show InChI InChI=1S/C23H30N6O3S/c1-14-12-19(29(27-14)16-8-5-4-6-9-16)26-22(31)18-13-33-20-11-7-10-17(23(32)28(18)20)25-21(30)15(2)24-3/h4-6,8-9,12,15,17-18,20,24H,7,10-11,13H2,1-3H3,(H,25,30)(H,26,31)/t15-,17-,18-,20+/m0/s1
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270 -37.1n/an/an/an/an/a7.222



Genentech



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


ACS Chem Biol 1: 525-33 (2006)


Article DOI: 10.1021/cb600276q
BindingDB Entry DOI: 10.7270/Q2G15Z34
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM17341
PNG
((2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C41H71N11O14/c1-7-21(4)32(51-38(62)28-12-10-18-52(28)40(64)31(20(2)3)50-33(57)22(5)43)39(63)45-23(6)34(58)46-25(13-15-29(44)54)36(60)47-24(11-8-9-17-42)35(59)49-27(19-53)37(61)48-26(41(65)66)14-16-30(55)56/h20-28,31-32,53H,7-19,42-43H2,1-6H3,(H2,44,54)(H,45,63)(H,46,58)(H,47,60)(H,48,61)(H,49,59)(H,50,57)(H,51,62)(H,55,56)(H,65,66)/t21-,22-,23-,24-,25-,26-,27-,28-,31-,32-/m0/s1
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670 -34.9n/an/an/an/an/a7.222



Genentech



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


ACS Chem Biol 1: 525-33 (2006)


Article DOI: 10.1021/cb600276q
BindingDB Entry DOI: 10.7270/Q2G15Z34
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM17345
PNG
((3R,6S,9aR)-2,2-dimethyl-N-(3-methyl-1-phenyl-1H-p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2SC(C)(C)[C@H](N2C1=O)C(=O)Nc1cc(C)nn1-c1ccccc1
Show InChI InChI=1S/C25H34N6O3S/c1-15-14-19(31(29-15)17-10-7-6-8-11-17)28-23(33)21-25(3,4)35-20-13-9-12-18(24(34)30(20)21)27-22(32)16(2)26-5/h6-8,10-11,14,16,18,20-21,26H,9,12-13H2,1-5H3,(H,27,32)(H,28,33)/t16-,18-,20+,21+/m0/s1
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770 -34.5n/an/an/an/an/a7.222



Genentech



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


ACS Chem Biol 1: 525-33 (2006)


Article DOI: 10.1021/cb600276q
BindingDB Entry DOI: 10.7270/Q2G15Z34
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM17346
PNG
((3R,6S,9aS)-2,2-dimethyl-N-(3-methyl-1-phenyl-1H-p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCC[C@@H]2SC(C)(C)[C@H](N2C1=O)C(=O)Nc1cc(C)nn1-c1ccccc1
Show InChI InChI=1S/C25H34N6O3S/c1-15-14-19(31(29-15)17-10-7-6-8-11-17)28-23(33)21-25(3,4)35-20-13-9-12-18(24(34)30(20)21)27-22(32)16(2)26-5/h6-8,10-11,14,16,18,20-21,26H,9,12-13H2,1-5H3,(H,27,32)(H,28,33)/t16-,18-,20-,21+/m0/s1
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2.34E+3 -31.8n/an/an/an/an/a7.222



Genentech



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


ACS Chem Biol 1: 525-33 (2006)


Article DOI: 10.1021/cb600276q
BindingDB Entry DOI: 10.7270/Q2G15Z34
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM17348
PNG
((3R,6S,9aS)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCC[C@@H]2SC[C@H](N2C1=O)C(=O)Nc1cc(C)nn1-c1ccccc1
Show InChI InChI=1S/C23H30N6O3S/c1-14-12-19(29(27-14)16-8-5-4-6-9-16)26-22(31)18-13-33-20-11-7-10-17(23(32)28(18)20)25-21(30)15(2)24-3/h4-6,8-9,12,15,17-18,20,24H,7,10-11,13H2,1-3H3,(H,25,30)(H,26,31)/t15-,17-,18-,20-/m0/s1
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3.00E+3 -31.2n/an/an/an/an/a7.222



Genentech



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


ACS Chem Biol 1: 525-33 (2006)


Article DOI: 10.1021/cb600276q
BindingDB Entry DOI: 10.7270/Q2G15Z34
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM17343
PNG
((2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2...)
Show SMILES CCC(C)[C@H](NC(=O)CN1CCCC[C@H](NC(=O)[C@H](C)N)C1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C39H67N11O14/c1-5-20(2)31(49-29(53)18-50-17-9-7-11-25(38(50)62)46-32(56)21(3)41)37(61)43-22(4)33(57)44-24(12-14-28(42)52)35(59)45-23(10-6-8-16-40)34(58)48-27(19-51)36(60)47-26(39(63)64)13-15-30(54)55/h20-27,31,51H,5-19,40-41H2,1-4H3,(H2,42,52)(H,43,61)(H,44,57)(H,45,59)(H,46,56)(H,47,60)(H,48,58)(H,49,53)(H,54,55)(H,63,64)/t20?,21-,22-,23-,24-,25-,26-,27-,31-/m0/s1
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3.98E+4 -24.9n/an/an/an/an/a7.222



Genentech



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


ACS Chem Biol 1: 525-33 (2006)


Article DOI: 10.1021/cb600276q
BindingDB Entry DOI: 10.7270/Q2G15Z34
More data for this
Ligand-Target Pair
XIAP-BIR3


(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
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)
XIAP-BIR3


(Homo sapiens (human))
BDBM13186
PNG
((2S)-2-amino-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl...)
Show SMILES C[C@H](N)C(=O)Nc1nc(c(C)s1)-c1ccccc1
Show InChI InChI=1S/C13H15N3OS/c1-8(14)12(17)16-13-15-11(9(2)18-13)10-6-4-3-5-7-10/h3-8H,14H2,1-2H3,(H,15,16,17)/t8-/m0/s1
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n/an/an/a 1.50E+4n/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...


Bioorg Med Chem Lett 15: 771-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.010
BindingDB Entry DOI: 10.7270/Q23T9FFF
More data for this
Ligand-Target Pair
XIAP-BIR3


(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
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
XIAP-BIR3


(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
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
XIAP-BIR3


(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
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
XIAP-BIR3


(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
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
XIAP-BIR3


(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
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
XIAP-BIR3


(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
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
XIAP-BIR3


(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
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)
XIAP-BIR3


(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
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)
XIAP-BIR3


(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
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)
XIAP-BIR3


(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
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)
XIAP-BIR3


(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
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)
XIAP-BIR3


(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
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)
XIAP-BIR3


(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
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)
XIAP-BIR3


(Homo sapiens (human))
BDBM13181
PNG
((2S)-2-amino-N-(5,7-dimethyl-1,8-naphthyridin-2-yl...)
Show SMILES C[C@H](N)C(=O)Nc1ccc2c(C)cc(C)nc2n1
Show InChI InChI=1S/C13H16N4O/c1-7-6-8(2)15-12-10(7)4-5-11(16-12)17-13(18)9(3)14/h4-6,9H,14H2,1-3H3,(H,15,16,17,18)/t9-/m0/s1
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n/an/an/a 2.00E+4n/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...


Bioorg Med Chem Lett 15: 771-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.010
BindingDB Entry DOI: 10.7270/Q23T9FFF
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM13182
PNG
((2S)-2-amino-N-[5-(4-butoxyphenyl)-1,3,4-thiadiazo...)
Show SMILES CCCCOc1ccc(cc1)-c1nnc(NC(=O)[C@H](C)N)s1
Show InChI InChI=1S/C15H20N4O2S/c1-3-4-9-21-12-7-5-11(6-8-12)14-18-19-15(22-14)17-13(20)10(2)16/h5-8,10H,3-4,9,16H2,1-2H3,(H,17,19,20)/t10-/m0/s1
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n/an/an/a 2.50E+4n/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...


Bioorg Med Chem Lett 15: 771-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.010
BindingDB Entry DOI: 10.7270/Q23T9FFF
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM13183
PNG
((2S)-2-amino-N-(5-benzoyl-1H-1,3-benzodiazol-2-yl)...)
Show SMILES C[C@H](N)C(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c1ccccc1
Show InChI InChI=1S/C17H16N4O2/c1-10(18)16(23)21-17-19-13-8-7-12(9-14(13)20-17)15(22)11-5-3-2-4-6-11/h2-10H,18H2,1H3,(H2,19,20,21,23)/t10-/m0/s1
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n/an/an/a 3.00E+4n/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...


Bioorg Med Chem Lett 15: 771-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.010
BindingDB Entry DOI: 10.7270/Q23T9FFF
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM13184
PNG
((2S)-2-amino-N-[4-(4-chloro-3-methylphenyl)-1,3-th...)
Show SMILES C[C@H](N)C(=O)Nc1nc(cs1)-c1ccc(Cl)c(C)c1
Show InChI InChI=1S/C13H14ClN3OS/c1-7-5-9(3-4-10(7)14)11-6-19-13(16-11)17-12(18)8(2)15/h3-6,8H,15H2,1-2H3,(H,16,17,18)/t8-/m0/s1
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n/an/an/a 3.00E+4n/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...


Bioorg Med Chem Lett 15: 771-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.010
BindingDB Entry DOI: 10.7270/Q23T9FFF
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM13185
PNG
((2S)-2-amino-N-{5-methyl-4-[(2,4,6-trimethylphenyl...)
Show SMILES C[C@H](N)C(=O)Nc1nc(C)c(Cc2c(C)cc(C)cc2C)[nH]1
Show InChI InChI=1S/C17H24N4O/c1-9-6-10(2)14(11(3)7-9)8-15-13(5)19-17(20-15)21-16(22)12(4)18/h6-7,12H,8,18H2,1-5H3,(H2,19,20,21,22)/t12-/m0/s1
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n/an/an/a 2.00E+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...


Bioorg Med Chem Lett 15: 771-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.010
BindingDB Entry DOI: 10.7270/Q23T9FFF
More data for this
Ligand-Target Pair
XIAP-BIR3


(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
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)
XIAP-BIR3


(Homo sapiens (human))
BDBM26214
PNG
((3S,6S,10aS)-6-[(2S)-2-aminopropanamido]-N-(diphen...)
Show SMILES C[C@H](N)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H34N4O3/c1-18(28)25(32)29-22-15-9-8-14-21-16-17-23(31(21)27(22)34)26(33)30-24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-7,10-13,18,21-24H,8-9,14-17,28H2,1H3,(H,29,32)(H,30,33)/t18-,21-,22-,23-/m0/s1
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14 -44.4n/an/an/an/an/a7.522



University of Michigan



Assay Description
Fluorescence polarization was measured on an Ultra plate reader at excitation and emission wavelengths of 485 and 530 nm, respectively. The equilibri...


J Med Chem 51: 7169-80 (2008)


Article DOI: 10.1021/jm8006849
BindingDB Entry DOI: 10.7270/Q2CZ35G5
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM26223
PNG
((3S,6S,10aS)-6-[(2S)-2-(methylamino)propanamido]-5...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C25H36N4O3/c1-16(26-2)23(30)28-21-12-6-4-10-18-14-15-22(29(18)25(21)32)24(31)27-20-13-7-9-17-8-3-5-11-19(17)20/h3,5,8,11,16,18,20-22,26H,4,6-7,9-10,12-15H2,1-2H3,(H,27,31)(H,28,30)/t16-,18-,20+,21-,22-/m0/s1
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PubMed
14 -44.4n/an/an/an/an/a7.522



University of Michigan



Assay Description
Fluorescence polarization was measured on an Ultra plate reader at excitation and emission wavelengths of 485 and 530 nm, respectively. The equilibri...


J Med Chem 51: 7169-80 (2008)


Article DOI: 10.1021/jm8006849
BindingDB Entry DOI: 10.7270/Q2CZ35G5
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM26225
PNG
((3S,6S,10aS)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H]1CCc2ccccc12
Show InChI InChI=1S/C24H34N4O3/c1-15(25-2)22(29)27-20-10-6-4-8-17-12-14-21(28(17)24(20)31)23(30)26-19-13-11-16-7-3-5-9-18(16)19/h3,5,7,9,15,17,19-21,25H,4,6,8,10-14H2,1-2H3,(H,26,30)(H,27,29)/t15-,17-,19+,20-,21-/m0/s1
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15 -44.2n/an/an/an/an/a7.522



University of Michigan



Assay Description
Fluorescence polarization was measured on an Ultra plate reader at excitation and emission wavelengths of 485 and 530 nm, respectively. The equilibri...


J Med Chem 51: 7169-80 (2008)


Article DOI: 10.1021/jm8006849
BindingDB Entry DOI: 10.7270/Q2CZ35G5
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM26207
PNG
((2R,5S,8S)-8-[(2S)-2-(methylamino)propanamido]-7-o...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C28H34N4O3/c1-17(29-2)26(33)31-23-16-19-9-4-6-12-21(19)24-14-15-25(32(24)28(23)35)27(34)30-22-13-7-10-18-8-3-5-11-20(18)22/h3-6,8-9,11-12,17,22-25,29H,7,10,13-16H2,1-2H3,(H,30,34)(H,31,33)/t17-,22+,23-,24+,25-/m0/s1
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18 -43.8n/an/an/an/an/a7.522



Shanghai Institute of Organic Chemistry



Assay Description
Fluorescence polarization was measured on an Ultra plate reader at excitation and emission wavelengths of 485 and 530 nm, respectively. The equilibri...


J Med Chem 51: 7352-5 (2008)


Article DOI: 10.1021/jm801146d
BindingDB Entry DOI: 10.7270/Q2HQ3X7Z
More data for this
Ligand-Target Pair
XIAP-BIR3


(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
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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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)
XIAP-BIR3


(Homo sapiens (human))
BDBM13211
PNG
((3S,6S,9aS)-6-[(2S)-2-aminobutanamido]-N-(diphenyl...)
Show SMILES CC[C@H](N)C(=O)N[C@H]1CCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H34N4O3/c1-2-21(28)25(32)29-22-15-9-14-20-16-17-23(31(20)27(22)34)26(33)30-24(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,20-24H,2,9,14-17,28H2,1H3,(H,29,32)(H,30,33)/t20-,21-,22-,23-/m0/s1
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25 -43.0n/an/an/an/an/a7.522



University of Michigan



Assay Description
Fluorescence polarization was measured on an Ultra plate reader at excitation and emission wavelengths of 485 and 530 nm, respectively. The equilibri...


J Med Chem 51: 7169-80 (2008)


Article DOI: 10.1021/jm8006849
BindingDB Entry DOI: 10.7270/Q2CZ35G5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
XIAP-BIR3


(Homo sapiens (human))
BDBM13211
PNG
((3S,6S,9aS)-6-[(2S)-2-aminobutanamido]-N-(diphenyl...)
Show SMILES CC[C@H](N)C(=O)N[C@H]1CCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H34N4O3/c1-2-21(28)25(32)29-22-15-9-14-20-16-17-23(31(20)27(22)34)26(33)30-24(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,20-24H,2,9,14-17,28H2,1H3,(H,29,32)(H,30,33)/t20-,21-,22-,23-/m0/s1
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25 -43.0n/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 ...


J Med Chem 49: 7916-20 (2006)


Article DOI: 10.1021/jm061108d
BindingDB Entry DOI: 10.7270/Q2VD6WPH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
XIAP-BIR3


(Homo sapiens (human))
BDBM26218
PNG
((3S,6S,10aS)-N-(diphenylmethyl)-6-[(2S)-2-(methyla...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H36N4O3/c1-19(29-2)26(33)30-23-16-10-9-15-22-17-18-24(32(22)28(23)35)27(34)31-25(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,19,22-25,29H,9-10,15-18H2,1-2H3,(H,30,33)(H,31,34)/t19-,22-,23-,24-/m0/s1
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26 -42.9n/an/an/an/an/a7.522



University of Michigan



Assay Description
Fluorescence polarization was measured on an Ultra plate reader at excitation and emission wavelengths of 485 and 530 nm, respectively. The equilibri...


J Med Chem 51: 7169-80 (2008)


Article DOI: 10.1021/jm8006849
BindingDB Entry DOI: 10.7270/Q2CZ35G5
More data for this
Ligand-Target Pair
XIAP-BIR3


(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
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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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)
XIAP-BIR3


(Homo sapiens (human))
BDBM26206
PNG
((2R,5S,8S)-N-(diphenylmethyl)-8-[(2S)-2-(methylami...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C31H34N4O3/c1-20(32-2)29(36)33-25-19-23-15-9-10-16-24(23)26-17-18-27(35(26)31(25)38)30(37)34-28(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,20,25-28,32H,17-19H2,1-2H3,(H,33,36)(H,34,37)/t20-,25-,26+,27-/m0/s1
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30 -42.5n/an/an/an/an/a7.522



Shanghai Institute of Organic Chemistry



Assay Description
Fluorescence polarization was measured on an Ultra plate reader at excitation and emission wavelengths of 485 and 530 nm, respectively. The equilibri...


J Med Chem 51: 7352-5 (2008)


Article DOI: 10.1021/jm801146d
BindingDB Entry DOI: 10.7270/Q2HQ3X7Z
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM26215
PNG
((3S,6S,10aS)-6-[(2S)-2-aminobutanamido]-N-(dipheny...)
Show SMILES CC[C@H](N)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H36N4O3/c1-2-22(29)26(33)30-23-16-10-9-15-21-17-18-24(32(21)28(23)35)27(34)31-25(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-8,11-14,21-25H,2,9-10,15-18,29H2,1H3,(H,30,33)(H,31,34)/t21-,22-,23-,24-/m0/s1
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39 -41.9n/an/an/an/an/a7.522



University of Michigan



Assay Description
Fluorescence polarization was measured on an Ultra plate reader at excitation and emission wavelengths of 485 and 530 nm, respectively. The equilibri...


J Med Chem 51: 7169-80 (2008)


Article DOI: 10.1021/jm8006849
BindingDB Entry DOI: 10.7270/Q2CZ35G5
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM26217
PNG
((3S,6S,10aS)-6-[(2S)-2-aminobutanamido]-N-[(S)-nap...)
Show SMILES CC[C@H](N)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H](c1ccccc1)c1ccc2ccccc2c1
Show InChI InChI=1S/C32H38N4O3/c1-2-26(33)30(37)34-27-15-9-8-14-25-18-19-28(36(25)32(27)39)31(38)35-29(22-11-4-3-5-12-22)24-17-16-21-10-6-7-13-23(21)20-24/h3-7,10-13,16-17,20,25-29H,2,8-9,14-15,18-19,33H2,1H3,(H,34,37)(H,35,38)/t25-,26-,27-,28-,29-/m0/s1
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PubMed
47 -41.4n/an/an/an/an/a7.522



University of Michigan



Assay Description
Fluorescence polarization was measured on an Ultra plate reader at excitation and emission wavelengths of 485 and 530 nm, respectively. The equilibri...


J Med Chem 51: 7169-80 (2008)


Article DOI: 10.1021/jm8006849
BindingDB Entry DOI: 10.7270/Q2CZ35G5
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM26212
PNG
((3S,6S,9aS)-6-[(2S)-2-aminopropanamido]-N-(dipheny...)
Show SMILES C[C@H](N)C(=O)N[C@H]1CCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H32N4O3/c1-17(27)24(31)28-21-14-8-13-20-15-16-22(30(20)26(21)33)25(32)29-23(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,17,20-23H,8,13-16,27H2,1H3,(H,28,31)(H,29,32)/t17-,20-,21-,22-/m0/s1
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60 -40.8n/an/an/an/an/a7.522



University of Michigan



Assay Description
Fluorescence polarization was measured on an Ultra plate reader at excitation and emission wavelengths of 485 and 530 nm, respectively. The equilibri...


J Med Chem 51: 7169-80 (2008)


Article DOI: 10.1021/jm8006849
BindingDB Entry DOI: 10.7270/Q2CZ35G5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
XIAP-BIR3


(Homo sapiens (human))
BDBM13212
PNG
((3S,6S,9aS)-N-(diphenylmethyl)-6-[(2S)-2-(methylam...)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1CCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H36N4O3/c1-3-22(29-2)26(33)30-23-16-10-15-21-17-18-24(32(21)28(23)35)27(34)31-25(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,21-25,29H,3,10,15-18H2,1-2H3,(H,30,33)(H,31,34)/t21-,22-,23-,24-/m0/s1
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61 -40.8n/an/an/an/an/a7.522



Shanghai Institute of Organic Chemistry



Assay Description
Fluorescence polarization was measured on an Ultra plate reader at excitation and emission wavelengths of 485 and 530 nm, respectively. The equilibri...


J Med Chem 51: 7352-5 (2008)


Article DOI: 10.1021/jm801146d
BindingDB Entry DOI: 10.7270/Q2HQ3X7Z
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
XIAP-BIR3


(Homo sapiens (human))
BDBM13212
PNG
((3S,6S,9aS)-N-(diphenylmethyl)-6-[(2S)-2-(methylam...)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1CCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H36N4O3/c1-3-22(29-2)26(33)30-23-16-10-15-21-17-18-24(32(21)28(23)35)27(34)31-25(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,21-25,29H,3,10,15-18H2,1-2H3,(H,30,33)(H,31,34)/t21-,22-,23-,24-/m0/s1
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61 -40.8n/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 ...


J Med Chem 49: 7916-20 (2006)


Article DOI: 10.1021/jm061108d
BindingDB Entry DOI: 10.7270/Q2VD6WPH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
XIAP-BIR3


(Homo sapiens (human))
BDBM13212
PNG
((3S,6S,9aS)-N-(diphenylmethyl)-6-[(2S)-2-(methylam...)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1CCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H36N4O3/c1-3-22(29-2)26(33)30-23-16-10-15-21-17-18-24(32(21)28(23)35)27(34)31-25(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,21-25,29H,3,10,15-18H2,1-2H3,(H,30,33)(H,31,34)/t21-,22-,23-,24-/m0/s1
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61 -40.8n/an/an/an/an/a7.522



University of Michigan



Assay Description
Fluorescence polarization was measured on an Ultra plate reader at excitation and emission wavelengths of 485 and 530 nm, respectively. The equilibri...


J Med Chem 51: 7169-80 (2008)


Article DOI: 10.1021/jm8006849
BindingDB Entry DOI: 10.7270/Q2CZ35G5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
XIAP-BIR3


(Homo sapiens (human))
BDBM26219
PNG
((3S,6S,10aS)-N-(diphenylmethyl)-6-[(2S)-2-(methyla...)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H38N4O3/c1-3-23(30-2)27(34)31-24-17-11-10-16-22-18-19-25(33(22)29(24)36)28(35)32-26(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-9,12-15,22-26,30H,3,10-11,16-19H2,1-2H3,(H,31,34)(H,32,35)/t22-,23-,24-,25-/m0/s1
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67 -40.5n/an/an/an/an/a7.522



University of Michigan



Assay Description
Fluorescence polarization was measured on an Ultra plate reader at excitation and emission wavelengths of 485 and 530 nm, respectively. The equilibri...


J Med Chem 51: 7169-80 (2008)


Article DOI: 10.1021/jm8006849
BindingDB Entry DOI: 10.7270/Q2CZ35G5
More data for this
Ligand-Target Pair
XIAP-BIR3


(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
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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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
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