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PDB code 1TFQ

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 1 hit Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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

  (117/117 = 100%)
(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=1/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+/s2
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Article
PubMed
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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 8 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
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

  (117/117 = 100%)
(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=1/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-/s2
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Article
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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 ...


Citation and Details
More data for this
Ligand-Target Pair
XIAP-BIR3

  (117/117 = 100%)
(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=1/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-/s2
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Article
PubMed
290 -36.9n/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...


Citation and Details
More data for this
Ligand-Target Pair
XIAP-BIR3

  (117/117 = 100%)
(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=1/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-/s2
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Article
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 ...


Citation and Details
More data for this
Ligand-Target Pair
XIAP-BIR3

  (117/117 = 100%)
(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=1/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-/s2
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Article
PubMed
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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
XIAP-BIR3

  (117/117 = 100%)
(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=1/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+/s2
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PubMed
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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
XIAP-BIR3

  (117/117 = 100%)
(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=1/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+/s2
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PubMed
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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
XIAP-BIR3

  (117/117 = 100%)
(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=1/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-/s2
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PubMed
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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
XIAP-BIR3

  (117/117 = 100%)
(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=1/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-/s2
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PubMed
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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output