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Compile Data Set for Download or QSAR

Found 107 hits with Last Name = 'ward' and Initial = 'ga'   
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))		BDBM50450049
PNG
(CHEMBL4166057)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc23)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r|
Show InChI InChI=1S/C31H44FN5O3/c1-20-13-35(26(12-33-20)14-36-21(2)17-40-18-22(36)3)15-29(39)37-19-31(4,5)30-28(37)11-24(27(16-38)34-30)10-23-6-8-25(32)9-7-23/h6-9,11,20-22,26,33,38H,10,12-19H2,1-5H3/t20-,21-,22-,26-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50450044
PNG
(CHEMBL4167141)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc23)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r|
Show InChI InChI=1S/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-27(37)36-18-30(4,5)28-26(36)11-23(29(38)33-28)10-22-6-8-24(31)9-7-22/h6-9,11,19-21,25,32H,10,12-18H2,1-5H3,(H,33,38)/t19-,20-,21-,25-/m1/s1
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n/an/a 0.130n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50450038
PNG
(CHEMBL4171490)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3c(cccc3F)C2=O)CN1 |r|
Show InChI InChI=1S/C31H33F3N6O2/c1-18-13-38(22(12-35-18)14-39-15-24-23(30(39)42)5-4-6-25(24)33)16-28(41)40-17-31(2,3)29-27(40)11-21(36-37-29)9-19-7-8-20(32)10-26(19)34/h4-8,10-11,18,22,35H,9,12-17H2,1-3H3/t18-,22-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50450047
PNG
(CHEMBL4169478)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c(=O)n3C)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r|
Show InChI InChI=1S/C31H44FN5O3/c1-20-14-35(26(13-33-20)15-36-21(2)17-40-18-22(36)3)16-28(38)37-19-31(4,5)29-27(37)12-24(30(39)34(29)6)11-23-7-9-25(32)10-8-23/h7-10,12,20-22,26,33H,11,13-19H2,1-6H3/t20-,21-,22-,26-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50450043
PNG
(CHEMBL4166607)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r|
Show InChI InChI=1S/C30H42FN5O2/c1-20-14-34(26(13-32-20)15-35-21(2)17-38-18-22(35)3)16-28(37)36-19-30(4,5)29-27(36)11-24(12-33-29)10-23-6-8-25(31)9-7-23/h6-9,11-12,20-22,26,32H,10,13-19H2,1-5H3/t20-,21-,22-,26-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50450037
PNG
(CHEMBL4164271)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3cc(F)ccc3C2=O)CN1 |r|
Show InChI InChI=1S/C31H33F3N6O2/c1-18-13-38(24(12-35-18)15-39-14-20-8-21(32)6-7-25(20)30(39)42)16-28(41)40-17-31(2,3)29-27(40)11-23(36-37-29)9-19-4-5-22(33)10-26(19)34/h4-8,10-11,18,24,35H,9,12-17H2,1-3H3/t18-,24-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50450046
PNG
(CHEMBL4173974)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1 |r|
Show InChI InChI=1S/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3/t20-,21-,25-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
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))		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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Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50450039
PNG
(CHEMBL4160872)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3ccccc3C2=O)CN1 |r|
Show InChI InChI=1S/C31H34F2N6O2/c1-19-14-37(24(13-34-19)16-38-15-21-6-4-5-7-25(21)30(38)41)17-28(40)39-18-31(2,3)29-27(39)12-23(35-36-29)10-20-8-9-22(32)11-26(20)33/h4-9,11-12,19,24,34H,10,13-18H2,1-3H3/t19-,24-/m1/s1
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n/an/a 0.340n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
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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Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50450054
PNG
(CHEMBL4159232)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4O)cc23)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r|
Show InChI InChI=1S/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-28(38)36-18-30(4,5)29-26(36)9-22(11-33-29)8-23-6-7-24(31)10-27(23)37/h6-7,9-11,19-21,25,32,37H,8,12-18H2,1-5H3/t19-,20-,21-,25-/m1/s1
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n/an/a 0.590n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50450042
PNG
(CHEMBL4168197)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2[C@@H](C)COC[C@H]2C)CN1 |r|
Show InChI InChI=1S/C30H42FN5O2/c1-20-14-34(26(13-32-20)15-35-21(2)17-38-18-22(35)3)16-28(37)36-19-30(4,5)29-27(36)11-24(12-33-29)10-23-6-8-25(31)9-7-23/h6-9,11-12,20-22,26,32H,10,13-19H2,1-5H3/t20-,21-,22+,26-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50450048
PNG
(CHEMBL4177336)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cc(=O)n(Cc4ccc(F)cc4)cc23)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r|
Show InChI InChI=1S/C30H42FN5O3/c1-20-12-33(25(11-32-20)14-35-21(2)17-39-18-22(35)3)16-29(38)36-19-30(4,5)26-10-28(37)34(15-27(26)36)13-23-6-8-24(31)9-7-23/h6-10,15,20-22,25,32H,11-14,16-19H2,1-5H3/t20-,21-,22-,25-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50450051
PNG
(CHEMBL4174922)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3ccc(F)cc3C2=O)CN1 |r|
Show InChI InChI=1S/C31H33F3N6O2/c1-18-13-38(24(12-35-18)15-39-14-20-5-7-21(32)9-25(20)30(39)42)16-28(41)40-17-31(2,3)29-27(40)11-23(36-37-29)8-19-4-6-22(33)10-26(19)34/h4-7,9-11,18,24,35H,8,12-17H2,1-3H3/t18-,24-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50450047
PNG
(CHEMBL4169478)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c(=O)n3C)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r|
Show InChI InChI=1S/C31H44FN5O3/c1-20-14-35(26(13-33-20)15-36-21(2)17-40-18-22(36)3)16-28(38)37-19-31(4,5)29-27(37)12-24(30(39)34(29)6)11-23-7-9-25(32)10-8-23/h7-10,12,20-22,26,33H,11,13-19H2,1-6H3/t20-,21-,22-,26-/m1/s1
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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 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50450050
PNG
(CHEMBL4167717)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3cc(ccc3C2=O)C#N)CN1 |r|
Show InChI InChI=1S/C32H33F2N7O2/c1-19-14-39(25(13-36-19)16-40-15-22-8-20(12-35)4-7-26(22)31(40)43)17-29(42)41-18-32(2,3)30-28(41)11-24(37-38-30)9-21-5-6-23(33)10-27(21)34/h4-8,10-11,19,25,36H,9,13-18H2,1-3H3/t19-,25-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50450053
PNG
(CHEMBL4175992)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2Cc3ccccc3C2=O)CN1 |r|
Show InChI InChI=1S/C32H36FN5O2/c1-21-16-36(26(15-34-21)18-37-17-24-6-4-5-7-27(24)31(37)40)19-29(39)38-20-32(2,3)30-28(38)13-23(14-35-30)12-22-8-10-25(33)11-9-22/h4-11,13-14,21,26,34H,12,15-20H2,1-3H3/t21-,26-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50450058
PNG
(CHEMBL4159806)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3ccc(cc3C2=O)C#N)CN1 |r|
Show InChI InChI=1S/C32H33F2N7O2/c1-19-14-39(25(13-36-19)16-40-15-22-5-4-20(12-35)8-26(22)31(40)43)17-29(42)41-18-32(2,3)30-28(41)11-24(37-38-30)9-21-6-7-23(33)10-27(21)34/h4-8,10-11,19,25,36H,9,13-18H2,1-3H3/t19-,25-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50450049
PNG
(CHEMBL4166057)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc23)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r|
Show InChI InChI=1S/C31H44FN5O3/c1-20-13-35(26(12-33-20)14-36-21(2)17-40-18-22(36)3)15-29(39)37-19-31(4,5)30-28(37)11-24(27(16-38)34-30)10-23-6-8-25(32)9-7-23/h6-9,11,20-22,26,33,38H,10,12-19H2,1-5H3/t20-,21-,22-,26-/m1/s1
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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 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50450057
PNG
(CHEMBL4162607)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(cc23)[C@H](O)c2ccc(F)cc2)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r|
Show InChI InChI=1S/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-27(37)36-18-30(4,5)29-26(36)10-23(11-33-29)28(38)22-6-8-24(31)9-7-22/h6-11,19-21,25,28,32,38H,12-18H2,1-5H3/t19-,20-,21-,25-,28-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50450052
PNG
(CHEMBL4168144)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4)cc23)[C@@H](CN2Cc3ccccc3C2=O)CN1 |r|
Show InChI InChI=1S/C31H35FN6O2/c1-20-15-36(25(14-33-20)17-37-16-22-6-4-5-7-26(22)30(37)40)18-28(39)38-19-31(2,3)29-27(38)13-24(34-35-29)12-21-8-10-23(32)11-9-21/h4-11,13,20,25,33H,12,14-19H2,1-3H3/t20-,25-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50450046
PNG
(CHEMBL4173974)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1 |r|
Show InChI InChI=1S/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3/t20-,21-,25-/m1/s1
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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 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50450043
PNG
(CHEMBL4166607)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r|
Show InChI InChI=1S/C30H42FN5O2/c1-20-14-34(26(13-32-20)15-35-21(2)17-38-18-22(35)3)16-28(37)36-19-30(4,5)29-27(36)11-24(12-33-29)10-23-6-8-25(31)9-7-23/h6-9,11-12,20-22,26,32H,10,13-19H2,1-5H3/t20-,21-,22-,26-/m1/s1
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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 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50450037
PNG
(CHEMBL4164271)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3cc(F)ccc3C2=O)CN1 |r|
Show InChI InChI=1S/C31H33F3N6O2/c1-18-13-38(24(12-35-18)15-39-14-20-8-21(32)6-7-25(20)30(39)42)16-28(41)40-17-31(2,3)29-27(40)11-23(36-37-29)9-19-4-5-22(33)10-26(19)34/h4-8,10-11,18,24,35H,9,12-17H2,1-3H3/t18-,24-/m1/s1
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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 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50450056
PNG
(CHEMBL4170539)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(cc23)[C@@H](O)c2ccc(F)cc2)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r|
Show InChI InChI=1S/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-27(37)36-18-30(4,5)29-26(36)10-23(11-33-29)28(38)22-6-8-24(31)9-7-22/h6-11,19-21,25,28,32,38H,12-18H2,1-5H3/t19-,20-,21-,25-,28+/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50450040
PNG
(CHEMBL4173890)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CC(C)=C(C)C2=O)CN1 |r,t:34|
Show InChI InChI=1S/C30H38FN5O2/c1-19-14-35(29(38)21(19)3)16-25-13-32-20(2)15-34(25)17-27(37)36-18-30(4,5)28-26(36)11-23(12-33-28)10-22-6-8-24(31)9-7-22/h6-9,11-12,20,25,32H,10,13-18H2,1-5H3/t20-,25-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50450045
PNG
(CHEMBL4159855)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2C[C@@H](C)OC[C@H]2C)CN1 |r|
Show InChI InChI=1S/C30H42FN5O2/c1-20-14-35(26(13-32-20)16-34-15-22(3)38-18-21(34)2)17-28(37)36-19-30(4,5)29-27(36)11-24(12-33-29)10-23-6-8-25(31)9-7-23/h6-9,11-12,20-22,26,32H,10,13-19H2,1-5H3/t20-,21-,22-,26-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50450038
PNG
(CHEMBL4171490)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3c(cccc3F)C2=O)CN1 |r|
Show InChI InChI=1S/C31H33F3N6O2/c1-18-13-38(22(12-35-18)14-39-15-24-23(30(39)42)5-4-6-25(24)33)16-28(41)40-17-31(2,3)29-27(40)11-21(36-37-29)9-19-7-8-20(32)10-26(19)34/h4-8,10-11,18,22,35H,9,12-17H2,1-3H3/t18-,22-/m1/s1
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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 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
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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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 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50450044
PNG
(CHEMBL4167141)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc23)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r|
Show InChI InChI=1S/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-27(37)36-18-30(4,5)28-26(36)11-23(29(38)33-28)10-22-6-8-24(31)9-7-22/h6-9,11,19-21,25,32H,10,12-18H2,1-5H3,(H,33,38)/t19-,20-,21-,25-/m1/s1
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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 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50450058
PNG
(CHEMBL4159806)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3ccc(cc3C2=O)C#N)CN1 |r|
Show InChI InChI=1S/C32H33F2N7O2/c1-19-14-39(25(13-36-19)16-40-15-22-5-4-20(12-35)8-26(22)31(40)43)17-29(42)41-18-32(2,3)30-28(41)11-24(37-38-30)9-21-6-7-23(33)10-27(21)34/h4-8,10-11,19,25,36H,9,13-18H2,1-3H3/t19-,25-/m1/s1
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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 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50450041
PNG
(CHEMBL4172596)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2C[C@@H](C)OCC2=O)CN1 |r|
Show InChI InChI=1S/C29H38FN5O3/c1-19-13-33(24(12-31-19)15-34-14-20(2)38-17-27(34)37)16-26(36)35-18-29(3,4)28-25(35)10-22(11-32-28)9-21-5-7-23(30)8-6-21/h5-8,10-11,19-20,24,31H,9,12-18H2,1-4H3/t19-,20-,24-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50450056
PNG
(CHEMBL4170539)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(cc23)[C@@H](O)c2ccc(F)cc2)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r|
Show InChI InChI=1S/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-27(37)36-18-30(4,5)29-26(36)10-23(11-33-29)28(38)22-6-8-24(31)9-7-22/h6-11,19-21,25,28,32,38H,12-18H2,1-5H3/t19-,20-,21-,25-,28+/m1/s1
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n/an/a 7.40n/an/an/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 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50450051
PNG
(CHEMBL4174922)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3ccc(F)cc3C2=O)CN1 |r|
Show InChI InChI=1S/C31H33F3N6O2/c1-18-13-38(24(12-35-18)15-39-14-20-5-7-21(32)9-25(20)30(39)42)16-28(41)40-17-31(2,3)29-27(40)11-23(36-37-29)8-19-4-6-22(33)10-26(19)34/h4-7,9-11,18,24,35H,8,12-17H2,1-3H3/t18-,24-/m1/s1
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n/an/a 7.5n/an/an/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 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM156012
PNG
(US9018214, 63)
Show SMILES COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3ccccc3)cc12 |r|
Show InChI InChI=1S/C25H34N4O2/c1-18-14-28(21(12-26-18)16-31-4)15-24(30)29-17-25(2,3)22-13-27-20(11-23(22)29)10-19-8-6-5-7-9-19/h5-9,11,13,18,21,26H,10,12,14-17H2,1-4H3/t18-,21-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at cIAP1-BIR3 domain (unknown origin) assessed as inhibition of interaction with SMAC by fluorescence polarization assay

J Med Chem 58: 6574-88 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00706
BindingDB Entry DOI: 10.7270/Q2DR2X8F
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50450039
PNG
(CHEMBL4160872)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3ccccc3C2=O)CN1 |r|
Show InChI InChI=1S/C31H34F2N6O2/c1-19-14-37(24(13-34-19)16-38-15-21-6-4-5-7-25(21)30(38)41)17-28(40)39-18-31(2,3)29-27(39)12-23(35-36-29)10-20-8-9-22(32)11-26(20)33/h4-9,11-12,19,24,34H,10,13-18H2,1-3H3/t19-,24-/m1/s1
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n/an/a 12n/an/an/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 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
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))		BDBM50450042
PNG
(CHEMBL4168197)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2[C@@H](C)COC[C@H]2C)CN1 |r|
Show InChI InChI=1S/C30H42FN5O2/c1-20-14-34(26(13-32-20)15-35-21(2)17-38-18-22(35)3)16-28(37)36-19-30(4,5)29-27(36)11-24(12-33-29)10-23-6-8-25(31)9-7-23/h6-9,11-12,20-22,26,32H,10,13-19H2,1-5H3/t20-,21-,22+,26-/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 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 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50450041
PNG
(CHEMBL4172596)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2C[C@@H](C)OCC2=O)CN1 |r|
Show InChI InChI=1S/C29H38FN5O3/c1-19-13-33(24(12-31-19)15-34-14-20(2)38-17-27(34)37)16-26(36)35-18-29(3,4)28-25(35)10-22(11-32-28)9-21-5-7-23(30)8-6-21/h5-8,10-11,19-20,24,31H,9,12-18H2,1-4H3/t19-,20-,24-/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 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 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50450048
PNG
(CHEMBL4177336)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cc(=O)n(Cc4ccc(F)cc4)cc23)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r|
Show InChI InChI=1S/C30H42FN5O3/c1-20-12-33(25(11-32-20)14-35-21(2)17-39-18-22(35)3)16-29(38)36-19-30(4,5)26-10-28(37)34(15-27(26)36)13-23-6-8-24(31)9-7-23/h6-10,15,20-22,25,32H,11-14,16-19H2,1-5H3/t20-,21-,22-,25-/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 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 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50450050
PNG
(CHEMBL4167717)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3cc(ccc3C2=O)C#N)CN1 |r|
Show InChI InChI=1S/C32H33F2N7O2/c1-19-14-39(25(13-36-19)16-40-15-22-8-20(12-35)4-7-26(22)31(40)43)17-29(42)41-18-32(2,3)30-28(41)11-24(37-38-30)9-21-5-6-23(33)10-27(21)34/h4-8,10-11,19,25,36H,9,13-18H2,1-3H3/t19-,25-/m1/s1
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n/an/a 16n/an/an/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 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50450054
PNG
(CHEMBL4159232)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4O)cc23)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 |r|
Show InChI InChI=1S/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-28(38)36-18-30(4,5)29-26(36)9-22(11-33-29)8-23-6-7-24(31)10-27(23)37/h6-7,9-11,19-21,25,32,37H,8,12-18H2,1-5H3/t19-,20-,21-,25-/m1/s1
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n/an/a 17n/an/an/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 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50450040
PNG
(CHEMBL4173890)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CC(C)=C(C)C2=O)CN1 |r,t:34|
Show InChI InChI=1S/C30H38FN5O2/c1-19-14-35(29(38)21(19)3)16-25-13-32-20(2)15-34(25)17-27(37)36-18-30(4,5)28-26(36)11-23(12-33-28)10-22-6-8-24(31)9-7-22/h6-9,11-12,20,25,32H,10,13-18H2,1-5H3/t20-,25-/m1/s1
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n/an/a 18n/an/an/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 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50450045
PNG
(CHEMBL4159855)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2C[C@@H](C)OC[C@H]2C)CN1 |r|
Show InChI InChI=1S/C30H42FN5O2/c1-20-14-35(26(13-32-20)16-34-15-22(3)38-18-21(34)2)17-28(37)36-19-30(4,5)29-27(36)11-24(12-33-29)10-23-6-8-25(31)9-7-23/h6-9,11-12,20-22,26,32H,10,13-19H2,1-5H3/t20-,21-,22-,26-/m1/s1
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n/an/a 20n/an/an/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 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50450053
PNG
(CHEMBL4175992)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2Cc3ccccc3C2=O)CN1 |r|
Show InChI InChI=1S/C32H36FN5O2/c1-21-16-36(26(15-34-21)18-37-17-24-6-4-5-7-27(24)31(37)40)19-29(39)38-20-32(2,3)30-28(38)13-23(14-35-30)12-22-8-10-25(33)11-9-22/h4-11,13-14,21,26,34H,12,15-20H2,1-3H3/t21-,26-/m1/s1
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n/an/a 30n/an/an/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 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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/a 35n/an/an/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 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
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))		BDBM50450052
PNG
(CHEMBL4168144)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4)cc23)[C@@H](CN2Cc3ccccc3C2=O)CN1 |r|
Show InChI InChI=1S/C31H35FN6O2/c1-20-15-36(25(14-33-20)17-37-16-22-6-4-5-7-26(22)30(37)40)18-28(39)38-19-31(2,3)29-27(38)13-24(34-35-29)12-21-8-10-23(32)11-9-21/h4-11,13,20,25,33H,12,14-19H2,1-3H3/t20-,25-/m1/s1
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n/an/a 47n/an/an/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 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
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