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Compile Data Set for Download or QSAR

Found 44 hits of ec50 for UniProtKB: P98170   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
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))
BDBM50393632
PNG
(CHEMBL2158601)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C60H76N10O8/c1-39(61-3)55(73)63-47-37-67(35-33-45-29-31-49(69(45)59(47)77)57(75)65-53(41-19-9-5-10-20-41)42-21-11-6-12-22-42)51(71)27-17-18-28-52(72)68-36-34-46-30-32-50(70(46)60(78)48(38-68)64-56(74)40(2)62-4)58(76)66-54(43-23-13-7-14-24-43)44-25-15-8-16-26-44/h5-16,19-26,39-40,45-50,53-54,61-62H,17-18,27-38H2,1-4H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t39-,40-,45+,46+,47-,48-,49-,50-/m0/s1
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n/an/an/an/a 7.80n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-3 activity using Ac-DEVD-AFC as substrate preincubated for 15 mi...


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))
BDBM50393638
PNG
(CHEMBL2158607)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)c1ccc(cc1)C(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C62H72N10O8/c1-39(63-3)55(73)65-49-37-69(35-33-47-29-31-51(71(47)61(49)79)57(75)67-53(41-17-9-5-10-18-41)42-19-11-6-12-20-42)59(77)45-25-27-46(28-26-45)60(78)70-36-34-48-30-32-52(72(48)62(80)50(38-70)66-56(74)40(2)64-4)58(76)68-54(43-21-13-7-14-22-43)44-23-15-8-16-24-44/h5-28,39-40,47-54,63-64H,29-38H2,1-4H3,(H,65,73)(H,66,74)(H,67,75)(H,68,76)/t39-,40-,47+,48+,49-,50-,51-,52-/m0/s1
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n/an/an/an/a 8n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-3 activity using Ac-DEVD-AFC as substrate preincubated for 15 mi...


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))
BDBM50393637
PNG
(CHEMBL2158606)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCOCCCCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C64H84N10O9/c1-43(65-3)59(77)67-51-41-71(37-35-49-31-33-53(73(49)63(51)81)61(79)69-57(45-21-9-5-10-22-45)46-23-11-6-12-24-46)55(75)29-17-19-39-83-40-20-18-30-56(76)72-38-36-50-32-34-54(74(50)64(82)52(42-72)68-60(78)44(2)66-4)62(80)70-58(47-25-13-7-14-26-47)48-27-15-8-16-28-48/h5-16,21-28,43-44,49-54,57-58,65-66H,17-20,29-42H2,1-4H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)/t43-,44-,49+,50+,51-,52-,53-,54-/m0/s1
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n/an/an/an/a 8.10n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-3 activity using Ac-DEVD-AFC as substrate preincubated for 15 mi...


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))
BDBM50393631
PNG
(CHEMBL2158600)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C58H72N10O8/c1-37(59-3)53(71)61-45-35-65(33-31-43-25-27-47(67(43)57(45)75)55(73)63-51(39-17-9-5-10-18-39)40-19-11-6-12-20-40)49(69)29-30-50(70)66-34-32-44-26-28-48(68(44)58(76)46(36-66)62-54(72)38(2)60-4)56(74)64-52(41-21-13-7-14-22-41)42-23-15-8-16-24-42/h5-24,37-38,43-48,51-52,59-60H,25-36H2,1-4H3,(H,61,71)(H,62,72)(H,63,73)(H,64,74)/t37-,38-,43+,44+,45-,46-,47-,48-/m0/s1
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n/an/an/an/a 9.20n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-3 activity using Ac-DEVD-AFC as substrate preincubated for 15 mi...


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))
BDBM50112346
PNG
(CHEMBL3609325)
Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCCCC2)cc3)C(O)=O)cc1)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C83H106N14O14S/c1-49(84-9)73(98)90-71(82(3,4)5)79(104)95-45-55-17-15-16-36-110-62-30-24-51(25-31-62)39-67(81(106)107)88-75(100)65(40-53-22-28-56-18-11-13-20-58(56)37-53)86-78(103)69-44-61(47-96(69)80(105)72(83(6,7)8)91-74(99)50(2)85-10)97-46-60(92-94-97)48-111-63-32-26-52(27-33-63)43-70(93-112(108,109)64-34-35-64)89-76(101)66(87-77(102)68(95)42-55)41-54-23-29-57-19-12-14-21-59(57)38-54/h11-14,18-33,37-38,46,49-50,55,61,64-72,84-85,93H,15-17,34-36,39-45,47-48H2,1-10H3,(H,86,103)(H,87,102)(H,88,100)(H,89,101)(H,90,98)(H,91,99)(H,106,107)/t49-,50-,55-,61-,65-,66-,67-,68-,69-,70+,71+,72+/m0/s1
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n/an/an/an/a 9.40n/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of XIAP (unknown origin) by caspase-3 rescue assay


ACS Med Chem Lett 6: 770-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00091
BindingDB Entry DOI: 10.7270/Q29P33D2
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))
BDBM50393633
PNG
(CHEMBL2158602)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCCCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C62H80N10O8/c1-41(63-3)57(75)65-49-39-69(37-35-47-31-33-51(71(47)61(49)79)59(77)67-55(43-21-11-7-12-22-43)44-23-13-8-14-24-44)53(73)29-19-5-6-20-30-54(74)70-38-36-48-32-34-52(72(48)62(80)50(40-70)66-58(76)42(2)64-4)60(78)68-56(45-25-15-9-16-26-45)46-27-17-10-18-28-46/h7-18,21-28,41-42,47-52,55-56,63-64H,5-6,19-20,29-40H2,1-4H3,(H,65,75)(H,66,76)(H,67,77)(H,68,78)/t41-,42-,47+,48+,49-,50-,51-,52-/m0/s1
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n/an/an/an/a 9.5n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-3 activity using Ac-DEVD-AFC as substrate preincubated for 15 mi...


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))
BDBM50393634
PNG
(CHEMBL2158603)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCCCCCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C64H84N10O8/c1-43(65-3)59(77)67-51-41-71(39-37-49-33-35-53(73(49)63(51)81)61(79)69-57(45-23-13-9-14-24-45)46-25-15-10-16-26-46)55(75)31-21-7-5-6-8-22-32-56(76)72-40-38-50-34-36-54(74(50)64(82)52(42-72)68-60(78)44(2)66-4)62(80)70-58(47-27-17-11-18-28-47)48-29-19-12-20-30-48/h9-20,23-30,43-44,49-54,57-58,65-66H,5-8,21-22,31-42H2,1-4H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)/t43-,44-,49+,50+,51-,52-,53-,54-/m0/s1
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n/an/an/an/a 9.90n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-3 activity using Ac-DEVD-AFC as substrate preincubated for 15 mi...


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))
BDBM50393636
PNG
(CHEMBL2158605)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCc1ccc(CCCCC(=O)N2CC[C@H]3CC[C@H](N3C(=O)[C@H](C2)NC(=O)[C@H](C)NC)C(=O)NC(c2ccccc2)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C70H88N10O8/c1-47(71-3)65(83)73-57-45-77(43-41-55-37-39-59(79(55)69(57)87)67(85)75-63(51-23-9-5-10-24-51)52-25-11-6-12-26-52)61(81)31-19-17-21-49-33-35-50(36-34-49)22-18-20-32-62(82)78-44-42-56-38-40-60(80(56)70(88)58(46-78)74-66(84)48(2)72-4)68(86)76-64(53-27-13-7-14-28-53)54-29-15-8-16-30-54/h5-16,23-30,33-36,47-48,55-60,63-64,71-72H,17-22,31-32,37-46H2,1-4H3,(H,73,83)(H,74,84)(H,75,85)(H,76,86)/t47-,48-,55+,56+,57-,58-,59-,60-/m0/s1
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n/an/an/an/a 12n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-3 activity using Ac-DEVD-AFC as substrate preincubated for 15 mi...


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
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))
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
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))
BDBM50343522
PNG
((S,3S,3'S,6S,6'S,10aS,10a'S)-N,N'-((1S,1'S)-(1,1'-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCc2ccc(CCCCn3cc(nn3)[C@@H](NC(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N34)c3ccccc3)cc2)nn1)c1ccccc1 |r|
Show InChI InChI=1S/C62H84N14O6/c1-41(63-3)57(77)65-49-27-13-11-25-47-33-35-53(75(47)61(49)81)59(79)67-55(45-21-7-5-8-22-45)51-39-73(71-69-51)37-17-15-19-43-29-31-44(32-30-43)20-16-18-38-74-40-52(70-72-74)56(46-23-9-6-10-24-46)68-60(80)54-36-34-48-26-12-14-28-50(62(82)76(48)54)66-58(78)42(2)64-4/h5-10,21-24,29-32,39-42,47-50,53-56,63-64H,11-20,25-28,33-38H2,1-4H3,(H,65,77)(H,66,78)(H,67,79)(H,68,80)/t41-,42-,47-,48-,49-,50-,53-,54-,55-,56-/m0/s1
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n/an/an/an/a 15n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-3 activity using Ac-DEVD-AFC as substrate preincubated for 15 mi...


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
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))
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))
BDBM50393635
PNG
(CHEMBL2158604)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCCCCCCCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C66H88N10O8/c1-45(67-3)61(79)69-53-43-73(41-39-51-35-37-55(75(51)65(53)83)63(81)71-59(47-25-15-11-16-26-47)48-27-17-12-18-28-48)57(77)33-23-9-7-5-6-8-10-24-34-58(78)74-42-40-52-36-38-56(76(52)66(84)54(44-74)70-62(80)46(2)68-4)64(82)72-60(49-29-19-13-20-30-49)50-31-21-14-22-32-50/h11-22,25-32,45-46,51-56,59-60,67-68H,5-10,23-24,33-44H2,1-4H3,(H,69,79)(H,70,80)(H,71,81)(H,72,82)/t45-,46-,51+,52+,53-,54-,55-,56-/m0/s1
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n/an/an/an/a 19n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-3 activity using Ac-DEVD-AFC as substrate preincubated for 15 mi...


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
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))
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
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))
BDBM50393505
PNG
(CHEMBL2158051)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CC(C)C |r|
Show InChI InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1
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n/an/an/an/a 34n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at full-length FLAG-tagged XIAP (unknown origin) transfected in HEK293 cells assessed as inhibition of interaction with caspase 9...


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))
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
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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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))
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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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))
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))
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
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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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))
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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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at full-length FLAG-tagged XIAP (unknown origin) transfected in HEK293 cells assessed as inhibition of interaction with caspase 9...


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))
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
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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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))
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
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))
BDBM50441806
PNG
(CHEMBL2436226 | US9422331, 32)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(C)=O)c2cc(ccc2N(Cc2c(C)ccc3ccccc23)C1=O)C#N |r|
Show InChI InChI=1S/C29H31N5O3/c1-17-10-12-22-8-6-7-9-23(22)24(17)16-33-25-13-11-21(15-30)14-26(25)34(20(4)35)19(3)27(29(33)37)32-28(36)18(2)31-5/h6-14,18-19,27,31H,16H2,1-5H3,(H,32,36)/t18-,19-,27-/m0/s1
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n/an/an/an/a 262n/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length XIAP BIR2 domain-mediated caspase 3/7 cleavage in human HeLa S3 cell lysates assessed as cleavage of Ac-DEVD-AFC...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
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 283n/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
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))
BDBM50393632
PNG
(CHEMBL2158601)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C60H76N10O8/c1-39(61-3)55(73)63-47-37-67(35-33-45-29-31-49(69(45)59(47)77)57(75)65-53(41-19-9-5-10-20-41)42-21-11-6-12-22-42)51(71)27-17-18-28-52(72)68-36-34-46-30-32-50(70(46)60(78)48(38-68)64-56(74)40(2)62-4)58(76)66-54(43-23-13-7-14-24-43)44-25-15-8-16-26-44/h5-16,19-26,39-40,45-50,53-54,61-62H,17-18,27-38H2,1-4H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t39-,40-,45+,46+,47-,48-,49-,50-/m0/s1
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n/an/an/an/a 400n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-9 activity using Z-LEHD as substrate preincubated for 15 mins me...


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))
BDBM50393631
PNG
(CHEMBL2158600)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C58H72N10O8/c1-37(59-3)53(71)61-45-35-65(33-31-43-25-27-47(67(43)57(45)75)55(73)63-51(39-17-9-5-10-18-39)40-19-11-6-12-20-40)49(69)29-30-50(70)66-34-32-44-26-28-48(68(44)58(76)46(36-66)62-54(72)38(2)60-4)56(74)64-52(41-21-13-7-14-22-41)42-23-15-8-16-24-42/h5-24,37-38,43-48,51-52,59-60H,25-36H2,1-4H3,(H,61,71)(H,62,72)(H,63,73)(H,64,74)/t37-,38-,43+,44+,45-,46-,47-,48-/m0/s1
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n/an/an/an/a 500n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-9 activity using Z-LEHD as substrate preincubated for 15 mins me...


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))
BDBM50393633
PNG
(CHEMBL2158602)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCCCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C62H80N10O8/c1-41(63-3)57(75)65-49-39-69(37-35-47-31-33-51(71(47)61(49)79)59(77)67-55(43-21-11-7-12-22-43)44-23-13-8-14-24-44)53(73)29-19-5-6-20-30-54(74)70-38-36-48-32-34-52(72(48)62(80)50(40-70)66-58(76)42(2)64-4)60(78)68-56(45-25-15-9-16-26-45)46-27-17-10-18-28-46/h7-18,21-28,41-42,47-52,55-56,63-64H,5-6,19-20,29-40H2,1-4H3,(H,65,75)(H,66,76)(H,67,77)(H,68,78)/t41-,42-,47+,48+,49-,50-,51-,52-/m0/s1
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n/an/an/an/a 500n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-9 activity using Z-LEHD as substrate preincubated for 15 mins me...


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))
BDBM50393634
PNG
(CHEMBL2158603)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCCCCCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C64H84N10O8/c1-43(65-3)59(77)67-51-41-71(39-37-49-33-35-53(73(49)63(51)81)61(79)69-57(45-23-13-9-14-24-45)46-25-15-10-16-26-46)55(75)31-21-7-5-6-8-22-32-56(76)72-40-38-50-34-36-54(74(50)64(82)52(42-72)68-60(78)44(2)66-4)62(80)70-58(47-27-17-11-18-28-47)48-29-19-12-20-30-48/h9-20,23-30,43-44,49-54,57-58,65-66H,5-8,21-22,31-42H2,1-4H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)/t43-,44-,49+,50+,51-,52-,53-,54-/m0/s1
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n/an/an/an/a 500n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-9 activity using Z-LEHD as substrate preincubated for 15 mins me...


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))
BDBM50393637
PNG
(CHEMBL2158606)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCOCCCCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C64H84N10O9/c1-43(65-3)59(77)67-51-41-71(37-35-49-31-33-53(73(49)63(51)81)61(79)69-57(45-21-9-5-10-22-45)46-23-11-6-12-24-46)55(75)29-17-19-39-83-40-20-18-30-56(76)72-38-36-50-32-34-54(74(50)64(82)52(42-72)68-60(78)44(2)66-4)62(80)70-58(47-25-13-7-14-26-47)48-27-15-8-16-28-48/h5-16,21-28,43-44,49-54,57-58,65-66H,17-20,29-42H2,1-4H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)/t43-,44-,49+,50+,51-,52-,53-,54-/m0/s1
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n/an/an/an/a 500n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-9 activity using Z-LEHD as substrate preincubated for 15 mins me...


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))
BDBM50343522
PNG
((S,3S,3'S,6S,6'S,10aS,10a'S)-N,N'-((1S,1'S)-(1,1'-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCc2ccc(CCCCn3cc(nn3)[C@@H](NC(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N34)c3ccccc3)cc2)nn1)c1ccccc1 |r|
Show InChI InChI=1S/C62H84N14O6/c1-41(63-3)57(77)65-49-27-13-11-25-47-33-35-53(75(47)61(49)81)59(79)67-55(45-21-7-5-8-22-45)51-39-73(71-69-51)37-17-15-19-43-29-31-44(32-30-43)20-16-18-38-74-40-52(70-72-74)56(46-23-9-6-10-24-46)68-60(80)54-36-34-48-26-12-14-28-50(62(82)76(48)54)66-58(78)42(2)64-4/h5-10,21-24,29-32,39-42,47-50,53-56,63-64H,11-20,25-28,33-38H2,1-4H3,(H,65,77)(H,66,78)(H,67,79)(H,68,80)/t41-,42-,47-,48-,49-,50-,53-,54-,55-,56-/m0/s1
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n/an/an/an/a 500n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-9 activity using Z-LEHD as substrate preincubated for 15 mins me...


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))
BDBM50393638
PNG
(CHEMBL2158607)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)c1ccc(cc1)C(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C62H72N10O8/c1-39(63-3)55(73)65-49-37-69(35-33-47-29-31-51(71(47)61(49)79)57(75)67-53(41-17-9-5-10-18-41)42-19-11-6-12-20-42)59(77)45-25-27-46(28-26-45)60(78)70-36-34-48-30-32-52(72(48)62(80)50(38-70)66-56(74)40(2)64-4)58(76)68-54(43-21-13-7-14-22-43)44-23-15-8-16-24-44/h5-28,39-40,47-54,63-64H,29-38H2,1-4H3,(H,65,73)(H,66,74)(H,67,75)(H,68,76)/t39-,40-,47+,48+,49-,50-,51-,52-/m0/s1
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n/an/an/an/a 600n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-9 activity using Z-LEHD as substrate preincubated for 15 mins me...


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))
BDBM50393635
PNG
(CHEMBL2158604)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCCCCCCCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C66H88N10O8/c1-45(67-3)61(79)69-53-43-73(41-39-51-35-37-55(75(51)65(53)83)63(81)71-59(47-25-15-11-16-26-47)48-27-17-12-18-28-48)57(77)33-23-9-7-5-6-8-10-24-34-58(78)74-42-40-52-36-38-56(76(52)66(84)54(44-74)70-62(80)46(2)68-4)64(82)72-60(49-29-19-13-20-30-49)50-31-21-14-22-32-50/h11-22,25-32,45-46,51-56,59-60,67-68H,5-10,23-24,33-44H2,1-4H3,(H,69,79)(H,70,80)(H,71,81)(H,72,82)/t45-,46-,51+,52+,53-,54-,55-,56-/m0/s1
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n/an/an/an/a 1.00E+3n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-9 activity using Z-LEHD as substrate preincubated for 15 mins me...


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))
BDBM50393636
PNG
(CHEMBL2158605)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCc1ccc(CCCCC(=O)N2CC[C@H]3CC[C@H](N3C(=O)[C@H](C2)NC(=O)[C@H](C)NC)C(=O)NC(c2ccccc2)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C70H88N10O8/c1-47(71-3)65(83)73-57-45-77(43-41-55-37-39-59(79(55)69(57)87)67(85)75-63(51-23-9-5-10-24-51)52-25-11-6-12-26-52)61(81)31-19-17-21-49-33-35-50(36-34-49)22-18-20-32-62(82)78-44-42-56-38-40-60(80(56)70(88)58(46-78)74-66(84)48(2)72-4)68(86)76-64(53-27-13-7-14-28-53)54-29-15-8-16-30-54/h5-16,23-30,33-36,47-48,55-60,63-64,71-72H,17-22,31-32,37-46H2,1-4H3,(H,73,83)(H,74,84)(H,75,85)(H,76,86)/t47-,48-,55+,56+,57-,58-,59-,60-/m0/s1
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n/an/an/an/a 1.10E+3n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-9 activity using Z-LEHD as substrate preincubated for 15 mins me...


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))
BDBM50273698
PNG
((5S,8S,10aR)-3-Acetyl-N-benzhydryl-5-((S)-2-(methy...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(C)=O |r|
Show InChI InChI=1S/C29H37N5O4/c1-19(30-3)27(36)31-24-18-33(20(2)35)17-16-23-14-15-25(34(23)29(24)38)28(37)32-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,23-26,30H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t19-,23+,24-,25-/m0/s1
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n/an/an/an/a 1.40E+3n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-9 activity using Z-LEHD as substrate preincubated for 15 mins me...


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))
BDBM50273698
PNG
((5S,8S,10aR)-3-Acetyl-N-benzhydryl-5-((S)-2-(methy...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(C)=O |r|
Show InChI InChI=1S/C29H37N5O4/c1-19(30-3)27(36)31-24-18-33(20(2)35)17-16-23-14-15-25(34(23)29(24)38)28(37)32-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,23-26,30H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t19-,23+,24-,25-/m0/s1
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Article
PubMed
n/an/an/an/a 7.50E+3n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-3 activity using Ac-DEVD-AFC as substrate preincubated for 15 mi...


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))
BDBM50273673
PNG
((5S,8S,10aR)-N-Benzhydryl-5-((S)-2-(methylamino)pr...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CNCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C27H35N5O3/c1-18(28-2)25(33)30-22-17-29-16-15-21-13-14-23(32(21)27(22)35)26(34)31-24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,21-24,28-29H,13-17H2,1-2H3,(H,30,33)(H,31,34)/t18-,21+,22-,23-/m0/s1
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Article
PubMed
n/an/an/an/a 9.28E+3n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-3 activity using Ac-DEVD-AFC as substrate preincubated for 15 mi...


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))
BDBM50273673
PNG
((5S,8S,10aR)-N-Benzhydryl-5-((S)-2-(methylamino)pr...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CNCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C27H35N5O3/c1-18(28-2)25(33)30-22-17-29-16-15-21-13-14-23(32(21)27(22)35)26(34)31-24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,21-24,28-29H,13-17H2,1-2H3,(H,30,33)(H,31,34)/t18-,21+,22-,23-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 1.80E+4n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-9 activity using Z-LEHD as substrate preincubated for 15 mins me...


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair