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BDBM50393632 CHEMBL2158601

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

InChI Key: InChIKey=UJONUJWQMPOLGZ-DSNABAJCSA-N

Data: 4 KI  4 IC50  2 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50393632   
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
Baculoviral IAP repeat-containing protein 2


(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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0.400n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR3 domain of cIAP1 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
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3)


(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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1.30n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR3 domain of cIAP2 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))
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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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))
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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48n/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))
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/a 7.60n/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))
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
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3)


(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/a 8.20n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR3 domain of cIAP2 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
Baculoviral IAP repeat-containing protein 2


(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/a 4.5n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR3 domain of cIAP1 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))
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/a 145n/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))
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