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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'X-linked inhibitor of apoptosis protein (XIAP)' and Ligand = 'BDBM50393637'   
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
X-linked inhibitor of apoptosis protein (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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1n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR2-BIR3 domain of XIAP by fluorescence polarization assay


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
X-linked inhibitor of apoptosis protein (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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68n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR3 domain of XIAP by fluorescence polarization assay


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
X-linked inhibitor of apoptosis protein (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/a 6.30n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR2-BIR3 domain of XIAP by fluorescence polarization assay


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
X-linked inhibitor of apoptosis protein (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/a 203n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR3 domain of XIAP by fluorescence polarization assay


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
X-linked inhibitor of apoptosis protein (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
X-linked inhibitor of apoptosis protein (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
PDB

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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