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PubMed code 24169315

Compile data set for download or QSAR
Found 9 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


(Homo sapiens (Human))		BDBM50443808
PNG
(CHEMBL3094405)
Show SMILES CC[C@H](NC)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@H]2Cc3cc(ccc3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc12)C#N |r|
Show InChI InChI=1S/C35H44N6O4/c1-3-27(37-2)33(42)39-32(23-9-5-4-6-10-23)35(44)41-20-25-18-24-17-22(19-36)13-14-29(24)40(25)21-30(41)34(43)38-28-15-16-45-31-12-8-7-11-26(28)31/h7-8,11-14,17,23,25,27-28,30,32,37H,3-6,9-10,15-16,18,20-21H2,1-2H3,(H,38,43)(H,39,42)/t25-,27-,28+,30-,32-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His-tagged XIAP BIR3 domain (252 to 356) using AVPIAQ-K(biotin)-NH2 as substrate after overnight incubatio...

Bioorg Med Chem 21: 7938-54 (2013)


Article DOI: 10.1016/j.bmc.2013.09.067
BindingDB Entry DOI: 10.7270/Q2833TGG
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50443812
PNG
(CHEMBL3094408)
Show SMILES CC[C@H](NC)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@H]2Cc3ccccc3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc12 |r|
Show InChI InChI=1S/C34H45N5O4/c1-3-26(35-2)32(40)37-31(22-11-5-4-6-12-22)34(42)39-20-24-19-23-13-7-9-15-28(23)38(24)21-29(39)33(41)36-27-17-18-43-30-16-10-8-14-25(27)30/h7-10,13-16,22,24,26-27,29,31,35H,3-6,11-12,17-21H2,1-2H3,(H,36,41)(H,37,40)/t24-,26-,27+,29-,31-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His-tagged XIAP BIR3 domain (252 to 356) using AVPIAQ-K(biotin)-NH2 as substrate after overnight incubatio...

Bioorg Med Chem 21: 7938-54 (2013)


Article DOI: 10.1016/j.bmc.2013.09.067
BindingDB Entry DOI: 10.7270/Q2833TGG
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50443807
PNG
(CHEMBL3094404)
Show SMILES CC[C@H](NC)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@H]2Cc3cc(Cl)ccc3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc12 |r|
Show InChI InChI=1S/C34H44ClN5O4/c1-3-26(36-2)32(41)38-31(21-9-5-4-6-10-21)34(43)40-19-24-18-22-17-23(35)13-14-28(22)39(24)20-29(40)33(42)37-27-15-16-44-30-12-8-7-11-25(27)30/h7-8,11-14,17,21,24,26-27,29,31,36H,3-6,9-10,15-16,18-20H2,1-2H3,(H,37,42)(H,38,41)/t24-,26-,27+,29-,31-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His-tagged XIAP BIR3 domain (252 to 356) using AVPIAQ-K(biotin)-NH2 as substrate after overnight incubatio...

Bioorg Med Chem 21: 7938-54 (2013)


Article DOI: 10.1016/j.bmc.2013.09.067
BindingDB Entry DOI: 10.7270/Q2833TGG
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50443806
PNG
(CHEMBL3094403)
Show SMILES CC[C@H](NC)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@H]2Cc3cc(Cl)cc(Cl)c3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc12 |r|
Show InChI InChI=1S/C34H43Cl2N5O4/c1-3-26(37-2)32(42)39-30(20-9-5-4-6-10-20)34(44)41-18-23-16-21-15-22(35)17-25(36)31(21)40(23)19-28(41)33(43)38-27-13-14-45-29-12-8-7-11-24(27)29/h7-8,11-12,15,17,20,23,26-28,30,37H,3-6,9-10,13-14,16,18-19H2,1-2H3,(H,38,43)(H,39,42)/t23-,26-,27+,28-,30-/m0/s1
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n/an/a 62n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His-tagged XIAP BIR3 domain (252 to 356) using AVPIAQ-K(biotin)-NH2 as substrate after overnight incubatio...

Bioorg Med Chem 21: 7938-54 (2013)


Article DOI: 10.1016/j.bmc.2013.09.067
BindingDB Entry DOI: 10.7270/Q2833TGG
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50443809
PNG
(CHEMBL3094406)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc12 |r|
Show InChI InChI=1S/C29H43N5O4/c1-19(30-2)27(35)32-26(20-9-4-3-5-10-20)29(37)34-17-21-11-8-15-33(21)18-24(34)28(36)31-23-14-16-38-25-13-7-6-12-22(23)25/h6-7,12-13,19-21,23-24,26,30H,3-5,8-11,14-18H2,1-2H3,(H,31,36)(H,32,35)/t19-,21-,23+,24-,26-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His-tagged XIAP BIR3 domain (252 to 356) using AVPIAQ-K(biotin)-NH2 as substrate after overnight incubatio...

Bioorg Med Chem 21: 7938-54 (2013)


Article DOI: 10.1016/j.bmc.2013.09.067
BindingDB Entry DOI: 10.7270/Q2833TGG
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50443810
PNG
(CHEMBL3094407)
Show SMILES CC[C@H](NC)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc12 |r|
Show InChI InChI=1S/C30H45N5O4/c1-3-23(31-2)28(36)33-27(20-10-5-4-6-11-20)30(38)35-18-21-12-9-16-34(21)19-25(35)29(37)32-24-15-17-39-26-14-8-7-13-22(24)26/h7-8,13-14,20-21,23-25,27,31H,3-6,9-12,15-19H2,1-2H3,(H,32,37)(H,33,36)/t21-,23+,24-,25+,27+/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His-tagged XIAP BIR3 domain (252 to 356) using AVPIAQ-K(biotin)-NH2 as substrate after overnight incubatio...

Bioorg Med Chem 21: 7938-54 (2013)


Article DOI: 10.1016/j.bmc.2013.09.067
BindingDB Entry DOI: 10.7270/Q2833TGG
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50443813
PNG
(CHEMBL3094409)
Show SMILES CC[C@H](NC)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H]2Cc3ccccc3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc12 |r|
Show InChI InChI=1S/C34H45N5O4/c1-3-26(35-2)32(40)37-31(22-11-5-4-6-12-22)34(42)39-20-24-19-23-13-7-9-15-28(23)38(24)21-29(39)33(41)36-27-17-18-43-30-16-10-8-14-25(27)30/h7-10,13-16,22,24,26-27,29,31,35H,3-6,11-12,17-21H2,1-2H3,(H,36,41)(H,37,40)/t24-,26+,27-,29+,31+/m1/s1
PDB

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UniProtKB/SwissProt

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n/an/a 140n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His-tagged XIAP BIR3 domain (252 to 356) using AVPIAQ-K(biotin)-NH2 as substrate after overnight incubatio...

Bioorg Med Chem 21: 7938-54 (2013)


Article DOI: 10.1016/j.bmc.2013.09.067
BindingDB Entry DOI: 10.7270/Q2833TGG
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50443814
PNG
(CHEMBL3091493)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H]2Cc3ccccc3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc12 |r|
Show InChI InChI=1S/C33H43N5O4/c1-21(34-2)31(39)36-30(22-10-4-3-5-11-22)33(41)38-19-24-18-23-12-6-8-14-27(23)37(24)20-28(38)32(40)35-26-16-17-42-29-15-9-7-13-25(26)29/h6-9,12-15,21-22,24,26,28,30,34H,3-5,10-11,16-20H2,1-2H3,(H,35,40)(H,36,39)/t21-,24+,26+,28-,30-/m0/s1
PDB

KEGG

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Article
PubMed
n/an/a 220n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His-tagged XIAP BIR3 domain (252 to 356) using AVPIAQ-K(biotin)-NH2 as substrate after overnight incubatio...

Bioorg Med Chem 21: 7938-54 (2013)


Article DOI: 10.1016/j.bmc.2013.09.067
BindingDB Entry DOI: 10.7270/Q2833TGG
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50425728
PNG
(CHEMBL2365533)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc12 |r|
Show InChI InChI=1S/C29H43N5O4/c1-19(30-2)27(35)32-26(20-9-4-3-5-10-20)29(37)34-17-21-11-8-15-33(21)18-24(34)28(36)31-23-14-16-38-25-13-7-6-12-22(23)25/h6-7,12-13,19-21,23-24,26,30H,3-5,8-11,14-18H2,1-2H3,(H,31,36)(H,32,35)/t19-,21+,23+,24-,26-/m0/s1
PDB

KEGG

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Article
PubMed
n/an/a 240n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His-tagged XIAP BIR3 domain (252 to 356) using AVPIAQ-K(biotin)-NH2 as substrate after overnight incubatio...

Bioorg Med Chem 21: 7938-54 (2013)


Article DOI: 10.1016/j.bmc.2013.09.067
BindingDB Entry DOI: 10.7270/Q2833TGG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%