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BDBM50273699 (5S,8S,10aR)-N-Benzhydryl-5-((S)-2-(methyl-amino)propanamido)-6-oxo-3-(2-phenyl-acetyl)decahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide::CHEMBL504559::SM-337

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)Cc1ccccc1

InChI Key: InChIKey=YBYZHVZWINISJO-XPSCAIQQSA-N

Data: 5 KI  3 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 8 hits for monomerid = 50273699   
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))
BDBM50273699
PNG
((5S,8S,10aR)-N-Benzhydryl-5-((S)-2-(methyl-amino)p...)
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)Cc1ccccc1 |r|
Show InChI InChI=1S/C35H41N5O4/c1-24(36-2)33(42)37-29-23-39(31(41)22-25-12-6-3-7-13-25)21-20-28-18-19-30(40(28)35(29)44)34(43)38-32(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,24,28-30,32,36H,18-23H2,1-2H3,(H,37,42)(H,38,43)/t24-,28+,29-,30-/m0/s1
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PubMed
1.30n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescent SM5F peptide from His-tagged human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polari...


J Med Chem 53: 6361-7 (2010)


Article DOI: 10.1021/jm100487z
BindingDB Entry DOI: 10.7270/Q27H1JTQ
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50273699
PNG
((5S,8S,10aR)-N-Benzhydryl-5-((S)-2-(methyl-amino)p...)
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)Cc1ccccc1 |r|
Show InChI InChI=1S/C35H41N5O4/c1-24(36-2)33(42)37-29-23-39(31(41)22-25-12-6-3-7-13-25)21-20-28-18-19-30(40(28)35(29)44)34(43)38-32(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,24,28-30,32,36H,18-23H2,1-2H3,(H,37,42)(H,38,43)/t24-,28+,29-,30-/m0/s1
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PubMed
1.5n/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))
BDBM50273699
PNG
((5S,8S,10aR)-N-Benzhydryl-5-((S)-2-(methyl-amino)p...)
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)Cc1ccccc1 |r|
Show InChI InChI=1S/C35H41N5O4/c1-24(36-2)33(42)37-29-23-39(31(41)22-25-12-6-3-7-13-25)21-20-28-18-19-30(40(28)35(29)44)34(43)38-32(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,24,28-30,32,36H,18-23H2,1-2H3,(H,37,42)(H,38,43)/t24-,28+,29-,30-/m0/s1
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PubMed
4.20n/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))
BDBM50273699
PNG
((5S,8S,10aR)-N-Benzhydryl-5-((S)-2-(methyl-amino)p...)
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)Cc1ccccc1 |r|
Show InChI InChI=1S/C35H41N5O4/c1-24(36-2)33(42)37-29-23-39(31(41)22-25-12-6-3-7-13-25)21-20-28-18-19-30(40(28)35(29)44)34(43)38-32(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,24,28-30,32,36H,18-23H2,1-2H3,(H,37,42)(H,38,43)/t24-,28+,29-,30-/m0/s1
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
6.30n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescent SM5F peptide from His-tagged human cIAP2 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polari...


J Med Chem 53: 6361-7 (2010)


Article DOI: 10.1021/jm100487z
BindingDB Entry DOI: 10.7270/Q27H1JTQ
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50273699
PNG
((5S,8S,10aR)-N-Benzhydryl-5-((S)-2-(methyl-amino)p...)
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)Cc1ccccc1 |r|
Show InChI InChI=1S/C35H41N5O4/c1-24(36-2)33(42)37-29-23-39(31(41)22-25-12-6-3-7-13-25)21-20-28-18-19-30(40(28)35(29)44)34(43)38-32(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,24,28-30,32,36H,18-23H2,1-2H3,(H,37,42)(H,38,43)/t24-,28+,29-,30-/m0/s1
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UniChem

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Article
PubMed
111n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescent SM5F peptide from His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polariz...


J Med Chem 53: 6361-7 (2010)


Article DOI: 10.1021/jm100487z
BindingDB Entry DOI: 10.7270/Q27H1JTQ
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50273699
PNG
((5S,8S,10aR)-N-Benzhydryl-5-((S)-2-(methyl-amino)p...)
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)Cc1ccccc1 |r|
Show InChI InChI=1S/C35H41N5O4/c1-24(36-2)33(42)37-29-23-39(31(41)22-25-12-6-3-7-13-25)21-20-28-18-19-30(40(28)35(29)44)34(43)38-32(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,24,28-30,32,36H,18-23H2,1-2H3,(H,37,42)(H,38,43)/t24-,28+,29-,30-/m0/s1
PDB

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UniProtKB/SwissProt

B.MOAD
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CHEMBL
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UniChem

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Article
PubMed
n/an/a 370n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescent SM5F peptide from His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polariz...


J Med Chem 53: 6361-7 (2010)


Article DOI: 10.1021/jm100487z
BindingDB Entry DOI: 10.7270/Q27H1JTQ
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50273699
PNG
((5S,8S,10aR)-N-Benzhydryl-5-((S)-2-(methyl-amino)p...)
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)Cc1ccccc1 |r|
Show InChI InChI=1S/C35H41N5O4/c1-24(36-2)33(42)37-29-23-39(31(41)22-25-12-6-3-7-13-25)21-20-28-18-19-30(40(28)35(29)44)34(43)38-32(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,24,28-30,32,36H,18-23H2,1-2H3,(H,37,42)(H,38,43)/t24-,28+,29-,30-/m0/s1
PDB

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UniProtKB/SwissProt

B.MOAD
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 9n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescent SM5F peptide from His-tagged human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polari...


J Med Chem 53: 6361-7 (2010)


Article DOI: 10.1021/jm100487z
BindingDB Entry DOI: 10.7270/Q27H1JTQ
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3)


(Homo sapiens (Human))
BDBM50273699
PNG
((5S,8S,10aR)-N-Benzhydryl-5-((S)-2-(methyl-amino)p...)
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)Cc1ccccc1 |r|
Show InChI InChI=1S/C35H41N5O4/c1-24(36-2)33(42)37-29-23-39(31(41)22-25-12-6-3-7-13-25)21-20-28-18-19-30(40(28)35(29)44)34(43)38-32(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,24,28-30,32,36H,18-23H2,1-2H3,(H,37,42)(H,38,43)/t24-,28+,29-,30-/m0/s1
PDB
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UniChem

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Article
PubMed
n/an/a 26.3n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescent SM5F peptide from His-tagged human cIAP2 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polari...


J Med Chem 53: 6361-7 (2010)


Article DOI: 10.1021/jm100487z
BindingDB Entry DOI: 10.7270/Q27H1JTQ
More data for this
Ligand-Target Pair