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BDBM50343518 (S,3S,3'S,6S,6'S,1'aS,1'a'S)-N,N'-((1S,1'S)-(1,1'-(1,4-Phenylenebis-(ethane-2,1-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)::CHEMBL1774156

SMILES: CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCc2ccc(CCn3cc(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=PTJLGMSXZVHPLT-YOWKDGLNSA-N

Data: 5 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 10 hits for monomerid = 50343518   
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))
BDBM50343518
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(CCc2ccc(CCn3cc(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/C58H76N14O6/c1-37(59-3)53(73)61-45-21-13-11-19-43-27-29-49(71(43)57(45)77)55(75)63-51(41-15-7-5-8-16-41)47-35-69(67-65-47)33-31-39-23-25-40(26-24-39)32-34-70-36-48(66-68-70)52(42-17-9-6-10-18-42)64-56(76)50-30-28-44-20-12-14-22-46(58(78)72(44)50)62-54(74)38(2)60-4/h5-10,15-18,23-26,35-38,43-46,49-52,59-60H,11-14,19-22,27-34H2,1-4H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)/t37-,38-,43-,44-,45-,46-,49-,50-,51-,52-/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 human cIAP1 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 2


(Homo sapiens (Human))
BDBM50343518
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(CCc2ccc(CCn3cc(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/C58H76N14O6/c1-37(59-3)53(73)61-45-21-13-11-19-43-27-29-49(71(43)57(45)77)55(75)63-51(41-15-7-5-8-16-41)47-35-69(67-65-47)33-31-39-23-25-40(26-24-39)32-34-70-36-48(66-68-70)52(42-17-9-6-10-18-42)64-56(76)50-30-28-44-20-12-14-22-46(58(78)72(44)50)62-54(74)38(2)60-4/h5-10,15-18,23-26,35-38,43-46,49-52,59-60H,11-14,19-22,27-34H2,1-4H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)/t37-,38-,43-,44-,45-,46-,49-,50-,51-,52-/m0/s1
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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 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))
BDBM50343518
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(CCc2ccc(CCn3cc(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/C58H76N14O6/c1-37(59-3)53(73)61-45-21-13-11-19-43-27-29-49(71(43)57(45)77)55(75)63-51(41-15-7-5-8-16-41)47-35-69(67-65-47)33-31-39-23-25-40(26-24-39)32-34-70-36-48(66-68-70)52(42-17-9-6-10-18-42)64-56(76)50-30-28-44-20-12-14-22-46(58(78)72(44)50)62-54(74)38(2)60-4/h5-10,15-18,23-26,35-38,43-46,49-52,59-60H,11-14,19-22,27-34H2,1-4H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)/t37-,38-,43-,44-,45-,46-,49-,50-,51-,52-/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 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))
BDBM50343518
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(CCc2ccc(CCn3cc(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/C58H76N14O6/c1-37(59-3)53(73)61-45-21-13-11-19-43-27-29-49(71(43)57(45)77)55(75)63-51(41-15-7-5-8-16-41)47-35-69(67-65-47)33-31-39-23-25-40(26-24-39)32-34-70-36-48(66-68-70)52(42-17-9-6-10-18-42)64-56(76)50-30-28-44-20-12-14-22-46(58(78)72(44)50)62-54(74)38(2)60-4/h5-10,15-18,23-26,35-38,43-46,49-52,59-60H,11-14,19-22,27-34H2,1-4H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)/t37-,38-,43-,44-,45-,46-,49-,50-,51-,52-/m0/s1
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3n/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))
BDBM50343518
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(CCc2ccc(CCn3cc(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/C58H76N14O6/c1-37(59-3)53(73)61-45-21-13-11-19-43-27-29-49(71(43)57(45)77)55(75)63-51(41-15-7-5-8-16-41)47-35-69(67-65-47)33-31-39-23-25-40(26-24-39)32-34-70-36-48(66-68-70)52(42-17-9-6-10-18-42)64-56(76)50-30-28-44-20-12-14-22-46(58(78)72(44)50)62-54(74)38(2)60-4/h5-10,15-18,23-26,35-38,43-46,49-52,59-60H,11-14,19-22,27-34H2,1-4H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)/t37-,38-,43-,44-,45-,46-,49-,50-,51-,52-/m0/s1
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56n/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))
BDBM50343518
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(CCc2ccc(CCn3cc(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/C58H76N14O6/c1-37(59-3)53(73)61-45-21-13-11-19-43-27-29-49(71(43)57(45)77)55(75)63-51(41-15-7-5-8-16-41)47-35-69(67-65-47)33-31-39-23-25-40(26-24-39)32-34-70-36-48(66-68-70)52(42-17-9-6-10-18-42)64-56(76)50-30-28-44-20-12-14-22-46(58(78)72(44)50)62-54(74)38(2)60-4/h5-10,15-18,23-26,35-38,43-46,49-52,59-60H,11-14,19-22,27-34H2,1-4H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)/t37-,38-,43-,44-,45-,46-,49-,50-,51-,52-/m0/s1
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n/an/a 10n/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))
BDBM50343518
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(CCc2ccc(CCn3cc(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/C58H76N14O6/c1-37(59-3)53(73)61-45-21-13-11-19-43-27-29-49(71(43)57(45)77)55(75)63-51(41-15-7-5-8-16-41)47-35-69(67-65-47)33-31-39-23-25-40(26-24-39)32-34-70-36-48(66-68-70)52(42-17-9-6-10-18-42)64-56(76)50-30-28-44-20-12-14-22-46(58(78)72(44)50)62-54(74)38(2)60-4/h5-10,15-18,23-26,35-38,43-46,49-52,59-60H,11-14,19-22,27-34H2,1-4H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)/t37-,38-,43-,44-,45-,46-,49-,50-,51-,52-/m0/s1
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n/an/a 8.60n/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
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50343518
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(CCc2ccc(CCn3cc(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/C58H76N14O6/c1-37(59-3)53(73)61-45-21-13-11-19-43-27-29-49(71(43)57(45)77)55(75)63-51(41-15-7-5-8-16-41)47-35-69(67-65-47)33-31-39-23-25-40(26-24-39)32-34-70-36-48(66-68-70)52(42-17-9-6-10-18-42)64-56(76)50-30-28-44-20-12-14-22-46(58(78)72(44)50)62-54(74)38(2)60-4/h5-10,15-18,23-26,35-38,43-46,49-52,59-60H,11-14,19-22,27-34H2,1-4H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)/t37-,38-,43-,44-,45-,46-,49-,50-,51-,52-/m0/s1
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n/an/a 6.20n/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
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50343518
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(CCc2ccc(CCn3cc(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/C58H76N14O6/c1-37(59-3)53(73)61-45-21-13-11-19-43-27-29-49(71(43)57(45)77)55(75)63-51(41-15-7-5-8-16-41)47-35-69(67-65-47)33-31-39-23-25-40(26-24-39)32-34-70-36-48(66-68-70)52(42-17-9-6-10-18-42)64-56(76)50-30-28-44-20-12-14-22-46(58(78)72(44)50)62-54(74)38(2)60-4/h5-10,15-18,23-26,35-38,43-46,49-52,59-60H,11-14,19-22,27-34H2,1-4H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)/t37-,38-,43-,44-,45-,46-,49-,50-,51-,52-/m0/s1
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n/an/a 190n/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))
BDBM50343518
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(CCc2ccc(CCn3cc(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/C58H76N14O6/c1-37(59-3)53(73)61-45-21-13-11-19-43-27-29-49(71(43)57(45)77)55(75)63-51(41-15-7-5-8-16-41)47-35-69(67-65-47)33-31-39-23-25-40(26-24-39)32-34-70-36-48(66-68-70)52(42-17-9-6-10-18-42)64-56(76)50-30-28-44-20-12-14-22-46(58(78)72(44)50)62-54(74)38(2)60-4/h5-10,15-18,23-26,35-38,43-46,49-52,59-60H,11-14,19-22,27-34H2,1-4H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)/t37-,38-,43-,44-,45-,46-,49-,50-,51-,52-/m0/s1
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n/an/a 5.70n/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