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BDBM50273698 (5S,8S,10aR)-3-Acetyl-N-benzhydryl-5-((S)-2-(methylamino)-propanamido)-6-oxodeca-hydro pyrrolo[1,2-a][1,5]diazocine-8-carbox-amide::CHEMBL456400

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(C)=O

InChI Key: InChIKey=IYOZNYWYRADTNN-CTZQYXLCSA-N

Data: 7 KI  5 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 14 hits for monomerid = 50273698   
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))
BDBM50273698
PNG
((5S,8S,10aR)-3-Acetyl-N-benzhydryl-5-((S)-2-(methy...)
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(C)=O |r|
Show InChI InChI=1S/C29H37N5O4/c1-19(30-3)27(36)31-24-18-33(20(2)35)17-16-23-14-15-25(34(23)29(24)38)28(37)32-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,23-26,30H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t19-,23+,24-,25-/m0/s1
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1.10n/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 2


(Homo sapiens (Human))
BDBM50273698
PNG
((5S,8S,10aR)-3-Acetyl-N-benzhydryl-5-((S)-2-(methy...)
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(C)=O |r|
Show InChI InChI=1S/C29H37N5O4/c1-19(30-3)27(36)31-24-18-33(20(2)35)17-16-23-14-15-25(34(23)29(24)38)28(37)32-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,23-26,30H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t19-,23+,24-,25-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescently tagged SM5F from human cIAP-1 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay


J Med Chem 51: 8158-62 (2008)


Article DOI: 10.1021/jm801254r
BindingDB Entry DOI: 10.7270/Q2BR8S2R
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 8


(Homo sapiens (Human))
BDBM50273698
PNG
((5S,8S,10aR)-3-Acetyl-N-benzhydryl-5-((S)-2-(methy...)
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(C)=O |r|
Show InChI InChI=1S/C29H37N5O4/c1-19(30-3)27(36)31-24-18-33(20(2)35)17-16-23-14-15-25(34(23)29(24)38)28(37)32-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,23-26,30H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t19-,23+,24-,25-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescently tagged SM5F from human cIAP-2 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay


J Med Chem 51: 8158-62 (2008)


Article DOI: 10.1021/jm801254r
BindingDB Entry DOI: 10.7270/Q2BR8S2R
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3)


(Homo sapiens (Human))
BDBM50273698
PNG
((5S,8S,10aR)-3-Acetyl-N-benzhydryl-5-((S)-2-(methy...)
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(C)=O |r|
Show InChI InChI=1S/C29H37N5O4/c1-19(30-3)27(36)31-24-18-33(20(2)35)17-16-23-14-15-25(34(23)29(24)38)28(37)32-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,23-26,30H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t19-,23+,24-,25-/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 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))
BDBM50273698
PNG
((5S,8S,10aR)-3-Acetyl-N-benzhydryl-5-((S)-2-(methy...)
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(C)=O |r|
Show InChI InChI=1S/C29H37N5O4/c1-19(30-3)27(36)31-24-18-33(20(2)35)17-16-23-14-15-25(34(23)29(24)38)28(37)32-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,23-26,30H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t19-,23+,24-,25-/m0/s1
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51n/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))
BDBM50273698
PNG
((5S,8S,10aR)-3-Acetyl-N-benzhydryl-5-((S)-2-(methy...)
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(C)=O |r|
Show InChI InChI=1S/C29H37N5O4/c1-19(30-3)27(36)31-24-18-33(20(2)35)17-16-23-14-15-25(34(23)29(24)38)28(37)32-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,23-26,30H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t19-,23+,24-,25-/m0/s1
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70n/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))
BDBM50273698
PNG
((5S,8S,10aR)-3-Acetyl-N-benzhydryl-5-((S)-2-(methy...)
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(C)=O |r|
Show InChI InChI=1S/C29H37N5O4/c1-19(30-3)27(36)31-24-18-33(20(2)35)17-16-23-14-15-25(34(23)29(24)38)28(37)32-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,23-26,30H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t19-,23+,24-,25-/m0/s1
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5.50E+3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR2 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))
BDBM50273698
PNG
((5S,8S,10aR)-3-Acetyl-N-benzhydryl-5-((S)-2-(methy...)
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(C)=O |r|
Show InChI InChI=1S/C29H37N5O4/c1-19(30-3)27(36)31-24-18-33(20(2)35)17-16-23-14-15-25(34(23)29(24)38)28(37)32-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,23-26,30H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t19-,23+,24-,25-/m0/s1
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n/an/a 1.43E+4n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR2 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))
BDBM50273698
PNG
((5S,8S,10aR)-3-Acetyl-N-benzhydryl-5-((S)-2-(methy...)
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(C)=O |r|
Show InChI InChI=1S/C29H37N5O4/c1-19(30-3)27(36)31-24-18-33(20(2)35)17-16-23-14-15-25(34(23)29(24)38)28(37)32-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,23-26,30H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t19-,23+,24-,25-/m0/s1
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n/an/a 169n/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))
BDBM50273698
PNG
((5S,8S,10aR)-3-Acetyl-N-benzhydryl-5-((S)-2-(methy...)
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(C)=O |r|
Show InChI InChI=1S/C29H37N5O4/c1-19(30-3)27(36)31-24-18-33(20(2)35)17-16-23-14-15-25(34(23)29(24)38)28(37)32-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,23-26,30H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t19-,23+,24-,25-/m0/s1
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n/an/an/an/a 7.50E+3n/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
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50273698
PNG
((5S,8S,10aR)-3-Acetyl-N-benzhydryl-5-((S)-2-(methy...)
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(C)=O |r|
Show InChI InChI=1S/C29H37N5O4/c1-19(30-3)27(36)31-24-18-33(20(2)35)17-16-23-14-15-25(34(23)29(24)38)28(37)32-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,23-26,30H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t19-,23+,24-,25-/m0/s1
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n/an/an/an/a 1.40E+3n/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))
BDBM50273698
PNG
((5S,8S,10aR)-3-Acetyl-N-benzhydryl-5-((S)-2-(methy...)
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(C)=O |r|
Show InChI InChI=1S/C29H37N5O4/c1-19(30-3)27(36)31-24-18-33(20(2)35)17-16-23-14-15-25(34(23)29(24)38)28(37)32-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,23-26,30H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t19-,23+,24-,25-/m0/s1
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n/an/a 14.5n/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))
BDBM50273698
PNG
((5S,8S,10aR)-3-Acetyl-N-benzhydryl-5-((S)-2-(methy...)
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(C)=O |r|
Show InChI InChI=1S/C29H37N5O4/c1-19(30-3)27(36)31-24-18-33(20(2)35)17-16-23-14-15-25(34(23)29(24)38)28(37)32-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,23-26,30H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t19-,23+,24-,25-/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 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))
BDBM50273698
PNG
((5S,8S,10aR)-3-Acetyl-N-benzhydryl-5-((S)-2-(methy...)
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(C)=O |r|
Show InChI InChI=1S/C29H37N5O4/c1-19(30-3)27(36)31-24-18-33(20(2)35)17-16-23-14-15-25(34(23)29(24)38)28(37)32-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,23-26,30H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t19-,23+,24-,25-/m0/s1
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n/an/a 208n/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