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PubMed code 28492317

Compile data set for download or QSAR
Found 35 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))		BDBM50239422
PNG
(CHEMBL234346)
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)=O |r|
Show InChI InChI=1S/C19H34N4O5/c1-6-11(4)15(19(27)28)22-17(25)13-8-7-9-23(13)18(26)14(10(2)3)21-16(24)12(5)20/h10-15H,6-9,20H2,1-5H3,(H,21,24)(H,22,25)(H,27,28)/t11-,12-,13-,14-,15-/m0/s1
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n/an/a 0.0170n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of SMAC-derived peptide abuRPFK (5 and 6FAM)-amide interaction with XIAP BIR3 domain (unknown origin) by fluorescence polarization assay

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50239422
PNG
(CHEMBL234346)
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)=O |r|
Show InChI InChI=1S/C19H34N4O5/c1-6-11(4)15(19(27)28)22-17(25)13-8-7-9-23(13)18(26)14(10(2)3)21-16(24)12(5)20/h10-15H,6-9,20H2,1-5H3,(H,21,24)(H,22,25)(H,27,28)/t11-,12-,13-,14-,15-/m0/s1
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n/an/a 0.320n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of SMAC-derived peptide abuRPFK (5 and 6FAM)-amide interaction with cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM156086
PNG
(US9018214, 137)
Show SMILES COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccccc3)cc12 |r|
Show InChI InChI=1S/C25H34N4O2/c1-18-14-28(21(13-26-18)16-31-4)15-23(30)29-17-25(2,3)24-22(29)11-20(12-27-24)10-19-8-6-5-7-9-19/h5-9,11-12,18,21,26H,10,13-17H2,1-4H3/t18-,21-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of SMAC-derived peptide abuRPFK (5 and 6FAM)-amide interaction with cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM156129
PNG
(US9018214, 180)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[C@@H](CN2CCCC2=O)CN1 |r|
Show InChI InChI=1S/C28H37N5O2/c1-20-16-32(23(15-29-20)17-31-11-7-10-25(31)34)18-26(35)33-19-28(2,3)27-24(33)13-22(14-30-27)12-21-8-5-4-6-9-21/h4-6,8-9,13-14,20,23,29H,7,10-12,15-19H2,1-3H3/t20-,23-/m1/s1
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n/an/a 44n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of SMAC-derived peptide abuRPFK (5 and 6FAM)-amide interaction with XIAP BIR3 domain (unknown origin) by fluorescence polarization assay

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM156120
PNG
(US9018214, 171)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[C@@H](Cn2cc(F)cn2)CN1 |r|
Show InChI InChI=1S/C27H33FN6O/c1-19-14-32(23(13-29-19)16-33-15-22(28)12-31-33)17-25(35)34-18-27(2,3)26-24(34)10-21(11-30-26)9-20-7-5-4-6-8-20/h4-8,10-12,15,19,23,29H,9,13-14,16-18H2,1-3H3/t19-,23-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of SMAC-derived peptide abuRPFK (5 and 6FAM)-amide interaction with XIAP BIR3 domain (unknown origin) by fluorescence polarization assay

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM156109
PNG
(US9018214, 160)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[C@H](CN1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C28H37N5O3/c1-20-17-32(24(16-29-20)27(35)31-9-11-36-12-10-31)18-25(34)33-19-28(2,3)26-23(33)14-22(15-30-26)13-21-7-5-4-6-8-21/h4-8,14-15,20,24,29H,9-13,16-19H2,1-3H3/t20-,24-/m1/s1
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n/an/a 150n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of SMAC-derived peptide abuRPFK (5 and 6FAM)-amide interaction with XIAP BIR3 domain (unknown origin) by fluorescence polarization assay

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM156086
PNG
(US9018214, 137)
Show SMILES COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccccc3)cc12 |r|
Show InChI InChI=1S/C25H34N4O2/c1-18-14-28(21(13-26-18)16-31-4)15-23(30)29-17-25(2,3)24-22(29)11-20(12-27-24)10-19-8-6-5-7-9-19/h5-9,11-12,18,21,26H,10,13-17H2,1-4H3/t18-,21-/m1/s1
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n/an/a 220n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of SMAC-derived peptide abuRPFK (5 and 6FAM)-amide interaction with XIAP BIR3 domain (unknown origin) by fluorescence polarization assay

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM156119
PNG
(US9018214, 170)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[C@H](CN1)C(=O)N(C)C |r|
Show InChI InChI=1S/C26H35N5O2/c1-18-15-30(22(14-27-18)25(33)29(4)5)16-23(32)31-17-26(2,3)24-21(31)12-20(13-28-24)11-19-9-7-6-8-10-19/h6-10,12-13,18,22,27H,11,14-17H2,1-5H3/t18-,22-/m1/s1
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n/an/a 250n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of SMAC-derived peptide abuRPFK (5 and 6FAM)-amide interaction with XIAP BIR3 domain (unknown origin) by fluorescence polarization assay

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50239425
PNG
(CHEMBL4064619)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1 |r|
Show InChI InChI=1S/C29H40FN5O2/c1-20-15-34(25(14-31-20)16-33-9-10-37-18-21(33)2)17-27(36)35-19-29(3,4)28-26(35)12-23(13-32-28)11-22-5-7-24(30)8-6-22/h5-8,12-13,20-21,25,31H,9-11,14-19H2,1-4H3/t20-,21-,25-/m1/s1
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n/an/an/an/a 5.10n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ...

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM156183
PNG
(US9018214, 234)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOCC2)CN1 |r|
Show InChI InChI=1S/C28H38FN5O2/c1-20-16-33(24(15-30-20)17-32-8-10-36-11-9-32)18-26(35)34-19-28(2,3)27-25(34)13-22(14-31-27)12-21-4-6-23(29)7-5-21/h4-7,13-14,20,24,30H,8-12,15-19H2,1-3H3/t20-,24-/m1/s1
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n/an/an/an/a 13n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ...

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM156189
PNG
(US9018214, 240)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@@H]2C)CN1 |r|
Show InChI InChI=1S/C29H40FN5O2/c1-20-15-34(25(14-31-20)16-33-9-10-37-18-21(33)2)17-27(36)35-19-29(3,4)28-26(35)12-23(13-32-28)11-22-5-7-24(30)8-6-22/h5-8,12-13,20-21,25,31H,9-11,14-19H2,1-4H3/t20-,21+,25-/m1/s1
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n/an/an/an/a 37n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ...

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50441356
PNG
(CHEMBL2431768)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1
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n/an/an/an/a 0.400n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of cIAP1 degradation in human MDA-MB-231 cells after 2 hrs

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50239421
PNG
(CHEMBL4092217)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCCC2=O)CN1 |r|
Show InChI InChI=1S/C28H36FN5O2/c1-19-15-33(23(14-30-19)16-32-10-4-5-25(32)35)17-26(36)34-18-28(2,3)27-24(34)12-21(13-31-27)11-20-6-8-22(29)9-7-20/h6-9,12-13,19,23,30H,4-5,10-11,14-18H2,1-3H3/t19-,23-/m1/s1
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n/an/an/an/a 2.30n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of cIAP1 degradation in human MDA-MB-231 cells after 2 hrs

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM156137
PNG
(US9018214, 188)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(cc23)C(C)(F)F)[C@@H](CN2CCCC2=O)CN1 |r|
Show InChI InChI=1S/C23H33F2N5O2/c1-15-11-29(17(10-26-15)12-28-7-5-6-19(28)31)13-20(32)30-14-22(2,3)21-18(30)8-16(9-27-21)23(4,24)25/h8-9,15,17,26H,5-7,10-14H2,1-4H3/t15-,17-/m1/s1
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n/an/an/an/a 240n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of cIAP1 degradation in human MDA-MB-231 cells after 2 hrs

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50239421
PNG
(CHEMBL4092217)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCCC2=O)CN1 |r|
Show InChI InChI=1S/C28H36FN5O2/c1-19-15-33(23(14-30-19)16-32-10-4-5-25(32)35)17-26(36)34-18-28(2,3)27-24(34)12-21(13-31-27)11-20-6-8-22(29)9-7-20/h6-9,12-13,19,23,30H,4-5,10-11,14-18H2,1-3H3/t19-,23-/m1/s1
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n/an/an/an/a 73n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ...

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50239423
PNG
(CHEMBL4081831)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(cc23)C(F)(F)c2ccccc2)[C@@H](CN2CCCC2=O)CN1 |r|
Show InChI InChI=1S/C28H35F2N5O2/c1-19-15-34(22(14-31-19)16-33-11-7-10-24(33)36)17-25(37)35-18-27(2,3)26-23(35)12-21(13-32-26)28(29,30)20-8-5-4-6-9-20/h4-6,8-9,12-13,19,22,31H,7,10-11,14-18H2,1-3H3/t19-,22-/m1/s1
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n/an/an/an/a 17n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ...

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM156137
PNG
(US9018214, 188)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(cc23)C(C)(F)F)[C@@H](CN2CCCC2=O)CN1 |r|
Show InChI InChI=1S/C23H33F2N5O2/c1-15-11-29(17(10-26-15)12-28-7-5-6-19(28)31)13-20(32)30-14-22(2,3)21-18(30)8-16(9-27-21)23(4,24)25/h8-9,15,17,26H,5-7,10-14H2,1-4H3/t15-,17-/m1/s1
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n/an/an/an/a 130n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ...

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM156183
PNG
(US9018214, 234)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOCC2)CN1 |r|
Show InChI InChI=1S/C28H38FN5O2/c1-20-16-33(24(15-30-20)17-32-8-10-36-11-9-32)18-26(35)34-19-28(2,3)27-25(34)13-22(14-31-27)12-21-4-6-23(29)7-5-21/h4-7,13-14,20,24,30H,8-12,15-19H2,1-3H3/t20-,24-/m1/s1
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n/an/an/an/a 2.5n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of cIAP1 degradation in human MDA-MB-231 cells after 2 hrs

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM156152
PNG
(US9018214, 203)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2CC[C@@H](F)C2)CN1 |r|
Show InChI InChI=1S/C28H36F3N5O/c1-18-13-35(23(11-32-18)15-34-7-6-21(30)14-34)16-27(37)36-17-28(2,3)24-12-33-22(10-26(24)36)8-19-4-5-20(29)9-25(19)31/h4-5,9-10,12,18,21,23,32H,6-8,11,13-17H2,1-3H3/t18-,21-,23-/m1/s1
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n/an/an/an/a 17n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ...

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50239420
PNG
(CHEMBL4062646)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2CCCC2=O)CN1 |r|
Show InChI InChI=1S/C28H35F2N5O2/c1-18-14-34(22(12-31-18)15-33-8-4-5-26(33)36)16-27(37)35-17-28(2,3)23-13-32-21(11-25(23)35)9-19-6-7-20(29)10-24(19)30/h6-7,10-11,13,18,22,31H,4-5,8-9,12,14-17H2,1-3H3/t18-,22-/m1/s1
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n/an/an/an/a 67n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ...

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM156139
PNG
(US9018214, 190)
Show SMILES CCC(F)(F)c1cnc2c(c1)N(CC2(C)C)C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCCC1=O |r|
Show InChI InChI=1S/C24H35F2N5O2/c1-5-24(25,26)17-9-19-22(28-10-17)23(3,4)15-31(19)21(33)14-30-12-16(2)27-11-18(30)13-29-8-6-7-20(29)32/h9-10,16,18,27H,5-8,11-15H2,1-4H3/t16-,18-/m1/s1
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n/an/an/an/a 150n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ...

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM156148
PNG
(US9018214, 199)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2CCCC2=O)CN1 |r|
Show InChI InChI=1S/C28H35F2N5O2/c1-18-14-34(22(13-31-18)15-33-8-4-5-25(33)36)16-26(37)35-17-28(2,3)27-24(35)10-19(12-32-27)9-20-6-7-21(29)11-23(20)30/h6-7,10-12,18,22,31H,4-5,8-9,13-17H2,1-3H3/t18-,22-/m1/s1
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n/an/an/an/a 69n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ...

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM156151
PNG
(US9018214, 202)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2CC[C@H](F)C2)CN1 |r|
Show InChI InChI=1S/C28H36F3N5O/c1-18-13-35(23(11-32-18)15-34-7-6-21(30)14-34)16-27(37)36-17-28(2,3)24-12-33-22(10-26(24)36)8-19-4-5-20(29)9-25(19)31/h4-5,9-10,12,18,21,23,32H,6-8,11,13-17H2,1-3H3/t18-,21+,23-/m1/s1
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n/an/an/an/a 24n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ...

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM156168
PNG
(US9018214, 219)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2CCOCC2)CN1 |r|
Show InChI InChI=1S/C28H37F2N5O2/c1-19-15-34(23(13-31-19)16-33-6-8-37-9-7-33)17-27(36)35-18-28(2,3)24-14-32-22(12-26(24)35)10-20-4-5-21(29)11-25(20)30/h4-5,11-12,14,19,23,31H,6-10,13,15-18H2,1-3H3/t19-,23-/m1/s1
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n/an/an/an/a 14n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ...

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM156148
PNG
(US9018214, 199)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2CCCC2=O)CN1 |r|
Show InChI InChI=1S/C28H35F2N5O2/c1-18-14-34(22(13-31-18)15-33-8-4-5-25(33)36)16-26(37)35-17-28(2,3)27-24(35)10-19(12-32-27)9-20-6-7-21(29)11-23(20)30/h6-7,10-12,18,22,31H,4-5,8-9,13-17H2,1-3H3/t18-,22-/m1/s1
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n/an/an/an/a 2.40n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of cIAP1 degradation in human MDA-MB-231 cells after 2 hrs

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50239423
PNG
(CHEMBL4081831)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(cc23)C(F)(F)c2ccccc2)[C@@H](CN2CCCC2=O)CN1 |r|
Show InChI InChI=1S/C28H35F2N5O2/c1-19-15-34(22(14-31-19)16-33-11-7-10-24(33)36)17-25(37)35-18-27(2,3)26-23(35)12-21(13-32-26)28(29,30)20-8-5-4-6-9-20/h4-6,8-9,12-13,19,22,31H,7,10-11,14-18H2,1-3H3/t19-,22-/m1/s1
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n/an/an/an/a 20n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of cIAP1 degradation in human MDA-MB-231 cells after 2 hrs

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50239425
PNG
(CHEMBL4064619)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1 |r|
Show InChI InChI=1S/C29H40FN5O2/c1-20-15-34(25(14-31-20)16-33-9-10-37-18-21(33)2)17-27(36)35-19-29(3,4)28-26(35)12-23(13-32-28)11-22-5-7-24(30)8-6-22/h5-8,12-13,20-21,25,31H,9-11,14-19H2,1-4H3/t20-,21-,25-/m1/s1
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n/an/an/an/a 0.320n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of cIAP1 degradation in human MDA-MB-231 cells after 2 hrs

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM156139
PNG
(US9018214, 190)
Show SMILES CCC(F)(F)c1cnc2c(c1)N(CC2(C)C)C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCCC1=O |r|
Show InChI InChI=1S/C24H35F2N5O2/c1-5-24(25,26)17-9-19-22(28-10-17)23(3,4)15-31(19)21(33)14-30-12-16(2)27-11-18(30)13-29-8-6-7-20(29)32/h9-10,16,18,27H,5-8,11-15H2,1-4H3/t16-,18-/m1/s1
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n/an/an/an/a 150n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of cIAP1 degradation in human MDA-MB-231 cells after 2 hrs

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441356
PNG
(CHEMBL2431768)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1
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n/an/an/an/a 35n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ...

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50239424
PNG
(CHEMBL4090609)
Show SMILES CCCC(F)(F)c1cnc2c(c1)N(CC2(C)C)C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCCC1=O |r|
Show InChI InChI=1S/C25H37F2N5O2/c1-5-8-25(26,27)18-10-20-23(29-11-18)24(3,4)16-32(20)22(34)15-31-13-17(2)28-12-19(31)14-30-9-6-7-21(30)33/h10-11,17,19,28H,5-9,12-16H2,1-4H3/t17-,19-/m1/s1
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n/an/an/an/a 32n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ...

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM156129
PNG
(US9018214, 180)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[C@@H](CN2CCCC2=O)CN1 |r|
Show InChI InChI=1S/C28H37N5O2/c1-20-16-32(23(15-29-20)17-31-11-7-10-25(31)34)18-26(35)33-19-28(2,3)27-24(33)13-22(14-30-27)12-21-8-5-4-6-9-21/h4-6,8-9,13-14,20,23,29H,7,10-12,15-19H2,1-3H3/t20-,23-/m1/s1
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n/an/an/an/a 7.5n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of cIAP1 degradation in human MDA-MB-231 cells after 2 hrs

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM156169
PNG
(US9018214, 220)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2CCCC2)CN1 |r|
Show InChI InChI=1S/C28H37F2N5O/c1-19-15-34(23(13-31-19)16-33-8-4-5-9-33)17-27(36)35-18-28(2,3)24-14-32-22(12-26(24)35)10-20-6-7-21(29)11-25(20)30/h6-7,11-12,14,19,23,31H,4-5,8-10,13,15-18H2,1-3H3/t19-,23-/m1/s1
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n/an/an/an/a 180n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ...

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50239424
PNG
(CHEMBL4090609)
Show SMILES CCCC(F)(F)c1cnc2c(c1)N(CC2(C)C)C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCCC1=O |r|
Show InChI InChI=1S/C25H37F2N5O2/c1-5-8-25(26,27)18-10-20-23(29-11-18)24(3,4)16-32(20)22(34)15-31-13-17(2)28-12-19(31)14-30-9-6-7-21(30)33/h10-11,17,19,28H,5-9,12-16H2,1-4H3/t17-,19-/m1/s1
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n/an/an/an/a 24n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of cIAP1 degradation in human MDA-MB-231 cells after 2 hrs

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM156129
PNG
(US9018214, 180)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[C@@H](CN2CCCC2=O)CN1 |r|
Show InChI InChI=1S/C28H37N5O2/c1-20-16-32(23(15-29-20)17-31-11-7-10-25(31)34)18-26(35)33-19-28(2,3)27-24(33)13-22(14-30-27)12-21-8-5-4-6-9-21/h4-6,8-9,13-14,20,23,29H,7,10-12,15-19H2,1-3H3/t20-,23-/m1/s1
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n/an/an/an/a 120n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ...

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM156189
PNG
(US9018214, 240)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@@H]2C)CN1 |r|
Show InChI InChI=1S/C29H40FN5O2/c1-20-15-34(25(14-31-20)16-33-9-10-37-18-21(33)2)17-27(36)35-19-29(3,4)28-26(35)12-23(13-32-28)11-22-5-7-24(30)8-6-22/h5-8,12-13,20-21,25,31H,9-11,14-19H2,1-4H3/t20-,21+,25-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/an/a 2.40n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of cIAP1 degradation in human MDA-MB-231 cells after 2 hrs

J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%