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BDBM50343521 (S,3S,3'S,6S,6'S,1'aS,1'a'S)-N,N'-((1S,1'S)-(1,1'-(1,4-Phenylenebis-(propane-3,1-diyl))bis(1H-1,2,3-triazole-4,1-diyl))bis(phenylmethylene))bis(6-((S)-2-(methylamino)propanamido)-5-oxodecahydropyrrolo[1,2-a]azocine-3-carboxamide)::CHEMBL1774157

SMILES: CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCc2ccc(CCCn3cc(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

InChI Key: InChIKey=VMPRMTGUXGJSDU-NYNABKOLSA-N

Data: 4 KI  5 IC50

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 9 hits for monomerid = 50343521   
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))
BDBM50343521
PNG
((S,3S,3'S,6S,6'S,1'aS,1'a'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(CCCc2ccc(CCCn3cc(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/C60H80N14O6/c1-39(61-3)55(75)63-47-25-13-11-23-45-31-33-51(73(45)59(47)79)57(77)65-53(43-19-7-5-8-20-43)49-37-71(69-67-49)35-15-17-41-27-29-42(30-28-41)18-16-36-72-38-50(68-70-72)54(44-21-9-6-10-22-44)66-58(78)52-34-32-46-24-12-14-26-48(60(80)74(46)52)64-56(76)40(2)62-4/h5-10,19-22,27-30,37-40,45-48,51-54,61-62H,11-18,23-26,31-36H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)/t39-,40-,45-,46-,47-,48-,51-,52-,53-,54-/m0/s1
PDB

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1n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to human cIAP1 BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay


J Med Chem 54: 3306-18 (2011)


Article DOI: 10.1021/jm101651b
BindingDB Entry DOI: 10.7270/Q2RJ4JSD
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3)


(Homo sapiens (Human))
BDBM50343521
PNG
((S,3S,3'S,6S,6'S,1'aS,1'a'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(CCCc2ccc(CCCn3cc(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/C60H80N14O6/c1-39(61-3)55(75)63-47-25-13-11-23-45-31-33-51(73(45)59(47)79)57(77)65-53(43-19-7-5-8-20-43)49-37-71(69-67-49)35-15-17-41-27-29-42(30-28-41)18-16-36-72-38-50(68-70-72)54(44-21-9-6-10-22-44)66-58(78)52-34-32-46-24-12-14-26-48(60(80)74(46)52)64-56(76)40(2)62-4/h5-10,19-22,27-30,37-40,45-48,51-54,61-62H,11-18,23-26,31-36H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)/t39-,40-,45-,46-,47-,48-,51-,52-,53-,54-/m0/s1
PDB
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1.20n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay


J Med Chem 54: 3306-18 (2011)


Article DOI: 10.1021/jm101651b
BindingDB Entry DOI: 10.7270/Q2RJ4JSD
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50343521
PNG
((S,3S,3'S,6S,6'S,1'aS,1'a'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(CCCc2ccc(CCCn3cc(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/C60H80N14O6/c1-39(61-3)55(75)63-47-25-13-11-23-45-31-33-51(73(45)59(47)79)57(77)65-53(43-19-7-5-8-20-43)49-37-71(69-67-49)35-15-17-41-27-29-42(30-28-41)18-16-36-72-38-50(68-70-72)54(44-21-9-6-10-22-44)66-58(78)52-34-32-46-24-12-14-26-48(60(80)74(46)52)64-56(76)40(2)62-4/h5-10,19-22,27-30,37-40,45-48,51-54,61-62H,11-18,23-26,31-36H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)/t39-,40-,45-,46-,47-,48-,51-,52-,53-,54-/m0/s1
PDB

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1.5n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay


J Med Chem 54: 3306-18 (2011)


Article DOI: 10.1021/jm101651b
BindingDB Entry DOI: 10.7270/Q2RJ4JSD
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50343521
PNG
((S,3S,3'S,6S,6'S,1'aS,1'a'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(CCCc2ccc(CCCn3cc(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/C60H80N14O6/c1-39(61-3)55(75)63-47-25-13-11-23-45-31-33-51(73(45)59(47)79)57(77)65-53(43-19-7-5-8-20-43)49-37-71(69-67-49)35-15-17-41-27-29-42(30-28-41)18-16-36-72-38-50(68-70-72)54(44-21-9-6-10-22-44)66-58(78)52-34-32-46-24-12-14-26-48(60(80)74(46)52)64-56(76)40(2)62-4/h5-10,19-22,27-30,37-40,45-48,51-54,61-62H,11-18,23-26,31-36H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)/t39-,40-,45-,46-,47-,48-,51-,52-,53-,54-/m0/s1
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55n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization-based ass...


J Med Chem 54: 3306-18 (2011)


Article DOI: 10.1021/jm101651b
BindingDB Entry DOI: 10.7270/Q2RJ4JSD
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50343521
PNG
((S,3S,3'S,6S,6'S,1'aS,1'a'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(CCCc2ccc(CCCn3cc(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/C60H80N14O6/c1-39(61-3)55(75)63-47-25-13-11-23-45-31-33-51(73(45)59(47)79)57(77)65-53(43-19-7-5-8-20-43)49-37-71(69-67-49)35-15-17-41-27-29-42(30-28-41)18-16-36-72-38-50(68-70-72)54(44-21-9-6-10-22-44)66-58(78)52-34-32-46-24-12-14-26-48(60(80)74(46)52)64-56(76)40(2)62-4/h5-10,19-22,27-30,37-40,45-48,51-54,61-62H,11-18,23-26,31-36H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)/t39-,40-,45-,46-,47-,48-,51-,52-,53-,54-/m0/s1
PDB

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n/an/a 6n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Competitive inhibition of human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay


J Med Chem 54: 3306-18 (2011)


Article DOI: 10.1021/jm101651b
BindingDB Entry DOI: 10.7270/Q2RJ4JSD
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3)


(Homo sapiens (Human))
BDBM50343521
PNG
((S,3S,3'S,6S,6'S,1'aS,1'a'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(CCCc2ccc(CCCn3cc(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/C60H80N14O6/c1-39(61-3)55(75)63-47-25-13-11-23-45-31-33-51(73(45)59(47)79)57(77)65-53(43-19-7-5-8-20-43)49-37-71(69-67-49)35-15-17-41-27-29-42(30-28-41)18-16-36-72-38-50(68-70-72)54(44-21-9-6-10-22-44)66-58(78)52-34-32-46-24-12-14-26-48(60(80)74(46)52)64-56(76)40(2)62-4/h5-10,19-22,27-30,37-40,45-48,51-54,61-62H,11-18,23-26,31-36H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)/t39-,40-,45-,46-,47-,48-,51-,52-,53-,54-/m0/s1
PDB
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n/an/a 5n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Competitive inhibition of human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence polarization assay


J Med Chem 54: 3306-18 (2011)


Article DOI: 10.1021/jm101651b
BindingDB Entry DOI: 10.7270/Q2RJ4JSD
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50343521
PNG
((S,3S,3'S,6S,6'S,1'aS,1'a'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(CCCc2ccc(CCCn3cc(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/C60H80N14O6/c1-39(61-3)55(75)63-47-25-13-11-23-45-31-33-51(73(45)59(47)79)57(77)65-53(43-19-7-5-8-20-43)49-37-71(69-67-49)35-15-17-41-27-29-42(30-28-41)18-16-36-72-38-50(68-70-72)54(44-21-9-6-10-22-44)66-58(78)52-34-32-46-24-12-14-26-48(60(80)74(46)52)64-56(76)40(2)62-4/h5-10,19-22,27-30,37-40,45-48,51-54,61-62H,11-18,23-26,31-36H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)/t39-,40-,45-,46-,47-,48-,51-,52-,53-,54-/m0/s1
PDB

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n/an/a 187n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization ass...


J Med Chem 54: 3306-18 (2011)


Article DOI: 10.1021/jm101651b
BindingDB Entry DOI: 10.7270/Q2RJ4JSD
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50343521
PNG
((S,3S,3'S,6S,6'S,1'aS,1'a'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(CCCc2ccc(CCCn3cc(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/C60H80N14O6/c1-39(61-3)55(75)63-47-25-13-11-23-45-31-33-51(73(45)59(47)79)57(77)65-53(43-19-7-5-8-20-43)49-37-71(69-67-49)35-15-17-41-27-29-42(30-28-41)18-16-36-72-38-50(68-70-72)54(44-21-9-6-10-22-44)66-58(78)52-34-32-46-24-12-14-26-48(60(80)74(46)52)64-56(76)40(2)62-4/h5-10,19-22,27-30,37-40,45-48,51-54,61-62H,11-18,23-26,31-36H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)/t39-,40-,45-,46-,47-,48-,51-,52-,53-,54-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Competitive inhibition of human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization assay


J Med Chem 54: 3306-18 (2011)


Article DOI: 10.1021/jm101651b
BindingDB Entry DOI: 10.7270/Q2RJ4JSD
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50343521
PNG
((S,3S,3'S,6S,6'S,1'aS,1'a'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(CCCc2ccc(CCCn3cc(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/C60H80N14O6/c1-39(61-3)55(75)63-47-25-13-11-23-45-31-33-51(73(45)59(47)79)57(77)65-53(43-19-7-5-8-20-43)49-37-71(69-67-49)35-15-17-41-27-29-42(30-28-41)18-16-36-72-38-50(68-70-72)54(44-21-9-6-10-22-44)66-58(78)52-34-32-46-24-12-14-26-48(60(80)74(46)52)64-56(76)40(2)62-4/h5-10,19-22,27-30,37-40,45-48,51-54,61-62H,11-18,23-26,31-36H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)/t39-,40-,45-,46-,47-,48-,51-,52-,53-,54-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Competitive inhibition of human cIAP1BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization assay


J Med Chem 54: 3306-18 (2011)


Article DOI: 10.1021/jm101651b
BindingDB Entry DOI: 10.7270/Q2RJ4JSD
More data for this
Ligand-Target Pair