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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'X-linked inhibitor of apoptosis protein (XIAP)' and Ligand = 'BDBM50393630'   
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))
BDBM50393630
PNG
(CHEMBL2158599)
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(CCCCCCCCn2cc(nn2)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N23)c2ccccc2)nn1)c1ccccc1 |r|
Show InChI InChI=1S/C56H80N14O6/c1-37(57-3)51(71)59-43-27-17-15-25-41-29-31-47(69(41)55(43)75)53(73)61-49(39-21-11-9-12-22-39)45-35-67(65-63-45)33-19-7-5-6-8-20-34-68-36-46(64-66-68)50(40-23-13-10-14-24-40)62-54(74)48-32-30-42-26-16-18-28-44(56(76)70(42)48)60-52(72)38(2)58-4/h9-14,21-24,35-38,41-44,47-50,57-58H,5-8,15-20,25-34H2,1-4H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)/t37-,38-,41-,42-,43-,44-,47-,48-,49-,50-/m0/s1
PDB

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2n/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))
BDBM50393630
PNG
(CHEMBL2158599)
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(CCCCCCCCn2cc(nn2)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N23)c2ccccc2)nn1)c1ccccc1 |r|
Show InChI InChI=1S/C56H80N14O6/c1-37(57-3)51(71)59-43-27-17-15-25-41-29-31-47(69(41)55(43)75)53(73)61-49(39-21-11-9-12-22-39)45-35-67(65-63-45)33-19-7-5-6-8-20-34-68-36-46(64-66-68)50(40-23-13-10-14-24-40)62-54(74)48-32-30-42-26-16-18-28-44(56(76)70(42)48)60-52(72)38(2)58-4/h9-14,21-24,35-38,41-44,47-50,57-58H,5-8,15-20,25-34H2,1-4H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)/t37-,38-,41-,42-,43-,44-,47-,48-,49-,50-/m0/s1
PDB

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39n/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))
BDBM50393630
PNG
(CHEMBL2158599)
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(CCCCCCCCn2cc(nn2)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N23)c2ccccc2)nn1)c1ccccc1 |r|
Show InChI InChI=1S/C56H80N14O6/c1-37(57-3)51(71)59-43-27-17-15-25-41-29-31-47(69(41)55(43)75)53(73)61-49(39-21-11-9-12-22-39)45-35-67(65-63-45)33-19-7-5-6-8-20-34-68-36-46(64-66-68)50(40-23-13-10-14-24-40)62-54(74)48-32-30-42-26-16-18-28-44(56(76)70(42)48)60-52(72)38(2)58-4/h9-14,21-24,35-38,41-44,47-50,57-58H,5-8,15-20,25-34H2,1-4H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)/t37-,38-,41-,42-,43-,44-,47-,48-,49-,50-/m0/s1
PDB

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n/an/a 6.40n/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))
BDBM50393630
PNG
(CHEMBL2158599)
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(CCCCCCCCn2cc(nn2)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N23)c2ccccc2)nn1)c1ccccc1 |r|
Show InChI InChI=1S/C56H80N14O6/c1-37(57-3)51(71)59-43-27-17-15-25-41-29-31-47(69(41)55(43)75)53(73)61-49(39-21-11-9-12-22-39)45-35-67(65-63-45)33-19-7-5-6-8-20-34-68-36-46(64-66-68)50(40-23-13-10-14-24-40)62-54(74)48-32-30-42-26-16-18-28-44(56(76)70(42)48)60-52(72)38(2)58-4/h9-14,21-24,35-38,41-44,47-50,57-58H,5-8,15-20,25-34H2,1-4H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)/t37-,38-,41-,42-,43-,44-,47-,48-,49-,50-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 134n/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