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PubMed code 24083782

Compile data set for download or QSAR
Found 48 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))		BDBM50441338
PNG
(CHEMBL2431751 | US9394263, 2)
Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(ccc23)C(O)=O)c2ccccc2OC11CCOCC1 |r|
Show InChI InChI=1S/C30H33N3O7/c1-18(31-2)27(34)32-26-28(35)33(23-6-4-5-7-25(23)40-30(26)12-14-39-15-13-30)17-22-21-10-8-20(29(36)37)16-19(21)9-11-24(22)38-3/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34)(H,36,37)/t18-,26+/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
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 30n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441334
PNG
(CHEMBL2431755 | CHEMBL2436227)
Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC11CCOCC1 |r,wU:7.6,wD:2.2,(17.87,-35.07,;18.27,-36.56,;19.76,-36.96,;20.15,-38.45,;20.85,-35.87,;20.45,-34.38,;22.33,-36.27,;23.42,-35.18,;24.75,-35.98,;24.6,-37.52,;26.2,-35.44,;27.31,-36.51,;27.32,-38.05,;28.57,-38.95,;30.03,-38.47,;31.49,-37.98,;28.1,-40.42,;29.02,-41.66,;30.54,-41.48,;31.46,-42.72,;30.84,-44.14,;29.31,-44.31,;28.4,-43.07,;26.87,-43.24,;25.33,-43.41,;26.56,-40.43,;25.55,-41.57,;24.05,-41.27,;23.56,-39.81,;24.58,-38.66,;26.08,-38.97,;26.67,-33.98,;28.21,-33.89,;28.9,-32.51,;28.05,-31.22,;26.51,-31.32,;25.83,-32.69,;24.3,-32.55,;23.23,-33.67,;23.24,-32.12,;21.92,-31.34,;20.57,-32.1,;20.56,-33.65,;21.89,-34.44,)|
Show InChI InChI=1S/C34H32N6O4/c1-22(37-2)32(41)38-31-33(42)39(28-13-7-8-14-30(28)44-34(31)15-17-43-18-16-34)21-25-24-10-4-6-12-27(24)40(29(25)20-36)26-11-5-3-9-23(26)19-35/h3-14,22,31,37H,15-18,21H2,1-2H3,(H,38,41)/t22-,31+/m0/s1
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n/an/a 39n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441345
PNG
(CHEMBL2431762)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r|
Show InChI InChI=1S/C27H30BrN3O3/c1-4-22(29-2)26(32)30-23-13-9-17-7-5-6-8-24(17)31(27(23)33)16-21-20-12-11-19(28)15-18(20)10-14-25(21)34-3/h5-8,10-12,14-15,22-23,29H,4,9,13,16H2,1-3H3,(H,30,32)/t22-,23-/m0/s1
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n/an/a 44n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441341
PNG
(CHEMBL2431766 | US9394263, 1g)
Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC11CCOCC1 |r|
Show InChI InChI=1S/C29H32BrN3O5/c1-18(31-2)27(34)32-26-28(35)33(17-22-21-10-9-20(30)16-19(21)8-11-24(22)36-3)23-6-4-5-7-25(23)38-29(26)12-14-37-15-13-29/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34)/t18-,26+/m0/s1
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n/an/a 65n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441343
PNG
(CHEMBL2431764 | US9611224, Example 61)
Show SMILES CCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r|
Show InChI InChI=1S/C27H30BrN3O3/c1-4-29-17(2)26(32)30-23-13-9-18-7-5-6-8-24(18)31(27(23)33)16-22-21-12-11-20(28)15-19(21)10-14-25(22)34-3/h5-8,10-12,14-15,17,23,29H,4,9,13,16H2,1-3H3,(H,30,32)/t17-,23-/m0/s1
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n/an/a 81n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441342
PNG
(CHEMBL2431765 | US9394263, 29)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r|
Show InChI InChI=1S/C25H26BrN3O4/c1-15(27-2)24(30)28-20-14-33-23-7-5-4-6-21(23)29(25(20)31)13-19-18-10-9-17(26)12-16(18)8-11-22(19)32-3/h4-12,15,20,27H,13-14H2,1-3H3,(H,28,30)/t15-,20-/m0/s1
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n/an/a 101n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441344
PNG
(CHEMBL2431763 | US9611224, Example 10)
Show SMILES COc1ccc2cc(Br)ccc2c1CN1c2ccccc2CC[C@H](NC(=O)[C@@H](N)[C@H](C)O)C1=O |r|
Show InChI InChI=1S/C26H28BrN3O4/c1-15(31)24(28)25(32)29-21-11-7-16-5-3-4-6-22(16)30(26(21)33)14-20-19-10-9-18(27)13-17(19)8-12-23(20)34-2/h3-6,8-10,12-13,15,21,24,31H,7,11,14,28H2,1-2H3,(H,29,32)/t15-,21-,24-/m0/s1
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n/an/a 104n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441337
PNG
(CHEMBL2431752 | US9394263, 1r)
Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)cnc3ccccc23)c2ccccc2OC11CCOCC1 |r|
Show InChI InChI=1S/C28H32N4O5/c1-18(29-2)26(33)31-25-27(34)32(17-20-19-8-4-5-9-21(19)30-16-24(20)35-3)22-10-6-7-11-23(22)37-28(25)12-14-36-15-13-28/h4-11,16,18,25,29H,12-15,17H2,1-3H3,(H,31,33)/t18-,25+/m0/s1
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n/an/a 141n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441335
PNG
(CHEMBL2431754)
Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC11CCOCC1 |r|
Show InChI InChI=1S/C32H32N6O4/c1-21(34-2)30(39)35-29-31(40)37(27-13-7-8-14-28(27)42-32(29)15-17-41-18-16-32)20-24-23-10-4-6-12-26(23)38(36-24)25-11-5-3-9-22(25)19-33/h3-14,21,29,34H,15-18,20H2,1-2H3,(H,35,39)/t21-,29+/m0/s1
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n/an/a 183n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441347
PNG
(CHEMBL2431760 | US9611224, Example 29)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r|
Show InChI InChI=1S/C26H28BrN3O3/c1-16(28-2)25(31)29-22-12-8-17-6-4-5-7-23(17)30(26(22)32)15-21-20-11-10-19(27)14-18(20)9-13-24(21)33-3/h4-7,9-11,13-14,16,22,28H,8,12,15H2,1-3H3,(H,29,31)/t16-,22-/m0/s1
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n/an/a 194n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441348
PNG
(CHEMBL2431759 | US9611224, Example 47c)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O |r|
Show InChI InChI=1S/C26H29N3O3/c1-17(27-2)25(30)28-22-14-12-19-9-5-7-11-23(19)29(26(22)31)16-21-20-10-6-4-8-18(20)13-15-24(21)32-3/h4-11,13,15,17,22,27H,12,14,16H2,1-3H3,(H,28,30)/t17-,22-/m0/s1
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n/an/a 249n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441339
PNG
(CHEMBL2431750 | US9394263, 85)
Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC(F)F)ccc3ccccc23)c2ccccc2OC11CCOCC1 |r|
Show InChI InChI=1S/C29H31F2N3O5/c1-18(32-2)26(35)33-25-27(36)34(22-9-5-6-10-24(22)39-29(25)13-15-37-16-14-29)17-21-20-8-4-3-7-19(20)11-12-23(21)38-28(30)31/h3-12,18,25,28,32H,13-17H2,1-2H3,(H,33,35)/t18-,25+/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441349
PNG
(CHEMBL2431758 | US9611224, Example 47b)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O |r|
Show InChI InChI=1S/C26H29N3O2/c1-17-12-13-19-8-4-6-10-21(19)22(17)16-29-24-11-7-5-9-20(24)14-15-23(26(29)31)28-25(30)18(2)27-3/h4-13,18,23,27H,14-16H2,1-3H3,(H,28,30)/t18-,23-/m0/s1
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n/an/a 486n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441336
PNG
(CHEMBL2431753 | US9394263, 84)
Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2noc3ccccc23)c2ccccc2OC11CCOCC1 |r|
Show InChI InChI=1S/C25H28N4O5/c1-16(26-2)23(30)27-22-24(31)29(15-18-17-7-3-5-9-20(17)34-28-18)19-8-4-6-10-21(19)33-25(22)11-13-32-14-12-25/h3-10,16,22,26H,11-15H2,1-2H3,(H,27,30)/t16-,22+/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441340
PNG
(CHEMBL2431767 | US9394263, 1q)
Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc2OC11CCOCC1 |r|
Show InChI InChI=1S/C29H33N3O4/c1-19-12-13-21-8-4-5-9-22(21)23(19)18-32-24-10-6-7-11-25(24)36-29(14-16-35-17-15-29)26(28(32)34)31-27(33)20(2)30-3/h4-13,20,26,30H,14-18H2,1-3H3,(H,31,33)/t20-,26+/m0/s1
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n/an/a 634n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441350
PNG
(CHEMBL2431757 | US9611224, Example 47f)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccc(C)c3ccccc23)C1=O |r|
Show InChI InChI=1S/C26H29N3O2/c1-17-12-13-20(22-10-6-5-9-21(17)22)16-29-24-11-7-4-8-19(24)14-15-23(26(29)31)28-25(30)18(2)27-3/h4-13,18,23,27H,14-16H2,1-3H3,(H,28,30)/t18-,23-/m0/s1
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n/an/a 702n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
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/a 1.05E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441351
PNG
(CHEMBL2431756 | US9611224, Example 47h)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2cccc3ccccc23)C1=O |r|
Show InChI InChI=1S/C25H27N3O2/c1-17(26-2)24(29)27-22-15-14-19-9-4-6-13-23(19)28(25(22)30)16-20-11-7-10-18-8-3-5-12-21(18)20/h3-13,17,22,26H,14-16H2,1-2H3,(H,27,29)/t17-,22-/m0/s1
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n/an/a 1.47E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441346
PNG
(CHEMBL2431761 | US9611224, Example 27)
Show SMILES CN[C@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r|
Show InChI InChI=1S/C26H28BrN3O3/c1-16(28-2)25(31)29-22-12-8-17-6-4-5-7-23(17)30(26(22)32)15-21-20-11-10-19(27)14-18(20)9-13-24(21)33-3/h4-7,9-11,13-14,16,22,28H,8,12,15H2,1-3H3,(H,29,31)/t16-,22+/m1/s1
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n/an/a 1.91E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441334
PNG
(CHEMBL2431755 | CHEMBL2436227)
Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC11CCOCC1 |r,wU:7.6,wD:2.2,(17.87,-35.07,;18.27,-36.56,;19.76,-36.96,;20.15,-38.45,;20.85,-35.87,;20.45,-34.38,;22.33,-36.27,;23.42,-35.18,;24.75,-35.98,;24.6,-37.52,;26.2,-35.44,;27.31,-36.51,;27.32,-38.05,;28.57,-38.95,;30.03,-38.47,;31.49,-37.98,;28.1,-40.42,;29.02,-41.66,;30.54,-41.48,;31.46,-42.72,;30.84,-44.14,;29.31,-44.31,;28.4,-43.07,;26.87,-43.24,;25.33,-43.41,;26.56,-40.43,;25.55,-41.57,;24.05,-41.27,;23.56,-39.81,;24.58,-38.66,;26.08,-38.97,;26.67,-33.98,;28.21,-33.89,;28.9,-32.51,;28.05,-31.22,;26.51,-31.32,;25.83,-32.69,;24.3,-32.55,;23.23,-33.67,;23.24,-32.12,;21.92,-31.34,;20.57,-32.1,;20.56,-33.65,;21.89,-34.44,)|
Show InChI InChI=1S/C34H32N6O4/c1-22(37-2)32(41)38-31-33(42)39(28-13-7-8-14-30(28)44-34(31)15-17-43-18-16-34)21-25-24-10-4-6-12-27(24)40(29(25)20-36)26-11-5-3-9-23(26)19-35/h3-14,22,31,37H,15-18,21H2,1-2H3,(H,38,41)/t22-,31+/m0/s1
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n/an/a 3.06E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441352
PNG
(CHEMBL2431772 | US9611224, Example 47nn)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccc3ccccc3c2)C1=O |r|
Show InChI InChI=1S/C25H27N3O2/c1-17(26-2)24(29)27-22-14-13-20-8-5-6-10-23(20)28(25(22)30)16-18-11-12-19-7-3-4-9-21(19)15-18/h3-12,15,17,22,26H,13-14,16H2,1-2H3,(H,27,29)/t17-,22-/m0/s1
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n/an/a 4.31E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441354
PNG
(CHEMBL2431770 | US9611224, Example 55e)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C21H25N3O2/c1-15(22-2)20(25)23-18-13-12-17-10-6-7-11-19(17)24(21(18)26)14-16-8-4-3-5-9-16/h3-11,15,18,22H,12-14H2,1-2H3,(H,23,25)/t15-,18-/m0/s1
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n/an/a 5.49E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441353
PNG
(CHEMBL2431771 | US9611224, Example 55g)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(CCc2ccccc2)C1=O |r|
Show InChI InChI=1S/C22H27N3O2/c1-16(23-2)21(26)24-19-13-12-18-10-6-7-11-20(18)25(22(19)27)15-14-17-8-4-3-5-9-17/h3-11,16,19,23H,12-15H2,1-2H3,(H,24,26)/t16-,19-/m0/s1
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n/an/a 1.38E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441355
PNG
(CHEMBL2431769)
Show SMILES C[C@H](N)C(=O)N[C@H]1c2ccccc2CCN(C)C1=O |r|
Show InChI InChI=1S/C14H19N3O2/c1-9(15)13(18)16-12-11-6-4-3-5-10(11)7-8-17(2)14(12)19/h3-6,9,12H,7-8,15H2,1-2H3,(H,16,18)/t9-,12-/m0/s1
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n/an/a 1.44E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441338
PNG
(CHEMBL2431751 | US9394263, 2)
Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(ccc23)C(O)=O)c2ccccc2OC11CCOCC1 |r|
Show InChI InChI=1S/C30H33N3O7/c1-18(31-2)27(34)32-26-28(35)33(23-6-4-5-7-25(23)40-30(26)12-14-39-15-13-30)17-22-21-10-8-20(29(36)37)16-19(21)9-11-24(22)38-3/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34)(H,36,37)/t18-,26+/m0/s1
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n/an/a 2.26E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441337
PNG
(CHEMBL2431752 | US9394263, 1r)
Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)cnc3ccccc23)c2ccccc2OC11CCOCC1 |r|
Show InChI InChI=1S/C28H32N4O5/c1-18(29-2)26(33)31-25-27(34)32(17-20-19-8-4-5-9-21(19)30-16-24(20)35-3)22-10-6-7-11-23(22)37-28(25)12-14-36-15-13-28/h4-11,16,18,25,29H,12-15,17H2,1-3H3,(H,31,33)/t18-,25+/m0/s1
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n/an/a 2.28E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441341
PNG
(CHEMBL2431766 | US9394263, 1g)
Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC11CCOCC1 |r|
Show InChI InChI=1S/C29H32BrN3O5/c1-18(31-2)27(34)32-26-28(35)33(17-22-21-10-9-20(30)16-19(21)8-11-24(22)36-3)23-6-4-5-7-25(23)38-29(26)12-14-37-15-13-29/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34)/t18-,26+/m0/s1
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n/an/a 2.35E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441345
PNG
(CHEMBL2431762)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r|
Show InChI InChI=1S/C27H30BrN3O3/c1-4-22(29-2)26(32)30-23-13-9-17-7-5-6-8-24(17)31(27(23)33)16-21-20-12-11-19(28)15-18(20)10-14-25(21)34-3/h5-8,10-12,14-15,22-23,29H,4,9,13,16H2,1-3H3,(H,30,32)/t22-,23-/m0/s1
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n/an/a 3.16E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441339
PNG
(CHEMBL2431750 | US9394263, 85)
Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC(F)F)ccc3ccccc23)c2ccccc2OC11CCOCC1 |r|
Show InChI InChI=1S/C29H31F2N3O5/c1-18(32-2)26(35)33-25-27(36)34(22-9-5-6-10-24(22)39-29(25)13-15-37-16-14-29)17-21-20-8-4-3-7-19(20)11-12-23(21)38-28(30)31/h3-12,18,25,28,32H,13-17H2,1-2H3,(H,33,35)/t18-,25+/m0/s1
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n/an/a 3.62E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441340
PNG
(CHEMBL2431767 | US9394263, 1q)
Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc2OC11CCOCC1 |r|
Show InChI InChI=1S/C29H33N3O4/c1-19-12-13-21-8-4-5-9-22(21)23(19)18-32-24-10-6-7-11-25(24)36-29(14-16-35-17-15-29)26(28(32)34)31-27(33)20(2)30-3/h4-13,20,26,30H,14-18H2,1-3H3,(H,31,33)/t20-,26+/m0/s1
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n/an/a 4.85E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441342
PNG
(CHEMBL2431765 | US9394263, 29)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r|
Show InChI InChI=1S/C25H26BrN3O4/c1-15(27-2)24(30)28-20-14-33-23-7-5-4-6-21(23)29(25(20)31)13-19-18-10-9-17(26)12-16(18)8-11-22(19)32-3/h4-12,15,20,27H,13-14H2,1-3H3,(H,28,30)/t15-,20-/m0/s1
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n/an/a>5.40E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441353
PNG
(CHEMBL2431771 | US9611224, Example 55g)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(CCc2ccccc2)C1=O |r|
Show InChI InChI=1S/C22H27N3O2/c1-16(23-2)21(26)24-19-13-12-18-10-6-7-11-20(18)25(22(19)27)15-14-17-8-4-3-5-9-17/h3-11,16,19,23H,12-15H2,1-2H3,(H,24,26)/t16-,19-/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441350
PNG
(CHEMBL2431757 | US9611224, Example 47f)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccc(C)c3ccccc23)C1=O |r|
Show InChI InChI=1S/C26H29N3O2/c1-17-12-13-20(22-10-6-5-9-21(17)22)16-29-24-11-7-4-8-19(24)14-15-23(26(29)31)28-25(30)18(2)27-3/h4-13,18,23,27H,14-16H2,1-3H3,(H,28,30)/t18-,23-/m0/s1
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n/an/a>5.40E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441348
PNG
(CHEMBL2431759 | US9611224, Example 47c)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O |r|
Show InChI InChI=1S/C26H29N3O3/c1-17(27-2)25(30)28-22-14-12-19-9-5-7-11-23(19)29(26(22)31)16-21-20-10-6-4-8-18(20)13-15-24(21)32-3/h4-11,13,15,17,22,27H,12,14,16H2,1-3H3,(H,28,30)/t17-,22-/m0/s1
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n/an/a>5.40E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441346
PNG
(CHEMBL2431761 | US9611224, Example 27)
Show SMILES CN[C@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r|
Show InChI InChI=1S/C26H28BrN3O3/c1-16(28-2)25(31)29-22-12-8-17-6-4-5-7-23(17)30(26(22)32)15-21-20-11-10-19(27)14-18(20)9-13-24(21)33-3/h4-7,9-11,13-14,16,22,28H,8,12,15H2,1-3H3,(H,29,31)/t16-,22+/m1/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441344
PNG
(CHEMBL2431763 | US9611224, Example 10)
Show SMILES COc1ccc2cc(Br)ccc2c1CN1c2ccccc2CC[C@H](NC(=O)[C@@H](N)[C@H](C)O)C1=O |r|
Show InChI InChI=1S/C26H28BrN3O4/c1-15(31)24(28)25(32)29-21-11-7-16-5-3-4-6-22(16)30(26(21)33)14-20-19-10-9-18(27)13-17(19)8-12-23(20)34-2/h3-6,8-10,12-13,15,21,24,31H,7,11,14,28H2,1-2H3,(H,29,32)/t15-,21-,24-/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441354
PNG
(CHEMBL2431770 | US9611224, Example 55e)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C21H25N3O2/c1-15(22-2)20(25)23-18-13-12-17-10-6-7-11-19(17)24(21(18)26)14-16-8-4-3-5-9-16/h3-11,15,18,22H,12-14H2,1-2H3,(H,23,25)/t15-,18-/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441352
PNG
(CHEMBL2431772 | US9611224, Example 47nn)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccc3ccccc3c2)C1=O |r|
Show InChI InChI=1S/C25H27N3O2/c1-17(26-2)24(29)27-22-14-13-20-8-5-6-10-23(20)28(25(22)30)16-18-11-12-19-7-3-4-9-21(19)15-18/h3-12,15,17,22,26H,13-14,16H2,1-2H3,(H,27,29)/t17-,22-/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441349
PNG
(CHEMBL2431758 | US9611224, Example 47b)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O |r|
Show InChI InChI=1S/C26H29N3O2/c1-17-12-13-19-8-4-6-10-21(19)22(17)16-29-24-11-7-5-9-20(24)14-15-23(26(29)31)28-25(30)18(2)27-3/h4-13,18,23,27H,14-16H2,1-3H3,(H,28,30)/t18-,23-/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441347
PNG
(CHEMBL2431760 | US9611224, Example 29)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r|
Show InChI InChI=1S/C26H28BrN3O3/c1-16(28-2)25(31)29-22-12-8-17-6-4-5-7-23(17)30(26(22)32)15-21-20-11-10-19(27)14-18(20)9-13-24(21)33-3/h4-7,9-11,13-14,16,22,28H,8,12,15H2,1-3H3,(H,29,31)/t16-,22-/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441351
PNG
(CHEMBL2431756 | US9611224, Example 47h)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2cccc3ccccc23)C1=O |r|
Show InChI InChI=1S/C25H27N3O2/c1-17(26-2)24(29)27-22-15-14-19-9-4-6-13-23(19)28(25(22)30)16-20-11-7-10-18-8-3-5-12-21(18)20/h3-13,17,22,26H,14-16H2,1-2H3,(H,27,29)/t17-,22-/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441343
PNG
(CHEMBL2431764 | US9611224, Example 61)
Show SMILES CCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r|
Show InChI InChI=1S/C27H30BrN3O3/c1-4-29-17(2)26(32)30-23-13-9-18-7-5-6-8-24(18)31(27(23)33)16-22-21-12-11-20(28)15-19(21)10-14-25(22)34-3/h5-8,10-12,14-15,17,23,29H,4,9,13,16H2,1-3H3,(H,30,32)/t17-,23-/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441355
PNG
(CHEMBL2431769)
Show SMILES C[C@H](N)C(=O)N[C@H]1c2ccccc2CCN(C)C1=O |r|
Show InChI InChI=1S/C14H19N3O2/c1-9(15)13(18)16-12-11-6-4-3-5-10(11)7-8-17(2)14(12)19/h3-6,9,12H,7-8,15H2,1-2H3,(H,16,18)/t9-,12-/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441335
PNG
(CHEMBL2431754)
Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC11CCOCC1 |r|
Show InChI InChI=1S/C32H32N6O4/c1-21(34-2)30(39)35-29-31(40)37(27-13-7-8-14-28(27)42-32(29)15-17-41-18-16-32)20-24-23-10-4-6-12-26(23)38(36-24)25-11-5-3-9-22(25)19-33/h3-14,21,29,34H,15-18,20H2,1-2H3,(H,35,39)/t21-,29+/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441336
PNG
(CHEMBL2431753 | US9394263, 84)
Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2noc3ccccc23)c2ccccc2OC11CCOCC1 |r|
Show InChI InChI=1S/C25H28N4O5/c1-16(26-2)23(30)27-22-24(31)29(15-18-17-7-3-5-9-20(17)34-28-18)19-8-4-6-10-21(19)33-25(22)11-13-32-14-12-25/h3-10,16,22,26H,11-15H2,1-2H3,(H,27,30)/t16-,22+/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
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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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length XIAP (unknown origin) assessed as caspase 3/7 reactivation in S-100 cell extract after 4 hrs by fluorescence ass...

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50441334
PNG
(CHEMBL2431755 | CHEMBL2436227)
Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC11CCOCC1 |r,wU:7.6,wD:2.2,(17.87,-35.07,;18.27,-36.56,;19.76,-36.96,;20.15,-38.45,;20.85,-35.87,;20.45,-34.38,;22.33,-36.27,;23.42,-35.18,;24.75,-35.98,;24.6,-37.52,;26.2,-35.44,;27.31,-36.51,;27.32,-38.05,;28.57,-38.95,;30.03,-38.47,;31.49,-37.98,;28.1,-40.42,;29.02,-41.66,;30.54,-41.48,;31.46,-42.72,;30.84,-44.14,;29.31,-44.31,;28.4,-43.07,;26.87,-43.24,;25.33,-43.41,;26.56,-40.43,;25.55,-41.57,;24.05,-41.27,;23.56,-39.81,;24.58,-38.66,;26.08,-38.97,;26.67,-33.98,;28.21,-33.89,;28.9,-32.51,;28.05,-31.22,;26.51,-31.32,;25.83,-32.69,;24.3,-32.55,;23.23,-33.67,;23.24,-32.12,;21.92,-31.34,;20.57,-32.1,;20.56,-33.65,;21.89,-34.44,)|
Show InChI InChI=1S/C34H32N6O4/c1-22(37-2)32(41)38-31-33(42)39(28-13-7-8-14-30(28)44-34(31)15-17-43-18-16-34)21-25-24-10-4-6-12-27(24)40(29(25)20-36)26-11-5-3-9-23(26)19-35/h3-14,22,31,37H,15-18,21H2,1-2H3,(H,38,41)/t22-,31+/m0/s1
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n/an/an/an/a 140n/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length XIAP (unknown origin) assessed as caspase 3/7 reactivation in S-100 cell extract after 4 hrs by fluorescence ass...

J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%