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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'X-linked inhibitor of apoptosis protein (XIAP)' and Ligand = 'BDBM44353'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM44353
PNG
((2S)-N-[(1S)-5-amino-1-(anilinocarbamoyl)pentyl]-3...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NNc1ccccc1
Show InChI InChI=1S/C21H36N6O3/c1-14(2)18(25-19(28)15(3)23-4)21(30)24-17(12-8-9-13-22)20(29)27-26-16-10-6-5-7-11-16/h5-7,10-11,14-15,17-18,23,26H,8-9,12-13,22H2,1-4H3,(H,24,30)(H,25,28)(H,27,29)/t15-,17-,18-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.88E+3n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of XIAP-BIR2 domain (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 23: 4253-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.096
BindingDB Entry DOI: 10.7270/Q2BC40ZK
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM44353
PNG
((2S)-N-[(1S)-5-amino-1-(anilinocarbamoyl)pentyl]-3...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NNc1ccccc1
Show InChI InChI=1S/C21H36N6O3/c1-14(2)18(25-19(28)15(3)23-4)21(30)24-17(12-8-9-13-22)20(29)27-26-16-10-6-5-7-11-16/h5-7,10-11,14-15,17-18,23,26H,8-9,12-13,22H2,1-4H3,(H,24,30)(H,25,28)(H,27,29)/t15-,17-,18-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.15E+4n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of XIAP-BIR3 domain (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 23: 4253-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.096
BindingDB Entry DOI: 10.7270/Q2BC40ZK
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM44353
PNG
((2S)-N-[(1S)-5-amino-1-(anilinocarbamoyl)pentyl]-3...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NNc1ccccc1
Show InChI InChI=1S/C21H36N6O3/c1-14(2)18(25-19(28)15(3)23-4)21(30)24-17(12-8-9-13-22)20(29)27-26-16-10-6-5-7-11-16/h5-7,10-11,14-15,17-18,23,26H,8-9,12-13,22H2,1-4H3,(H,24,30)(H,25,28)(H,27,29)/t15-,17-,18-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 4.00E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2FN14KV
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM44353
PNG
((2S)-N-[(1S)-5-amino-1-(anilinocarbamoyl)pentyl]-3...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NNc1ccccc1
Show InChI InChI=1S/C21H36N6O3/c1-14(2)18(25-19(28)15(3)23-4)21(30)24-17(12-8-9-13-22)20(29)27-26-16-10-6-5-7-11-16/h5-7,10-11,14-15,17-18,23,26H,8-9,12-13,22H2,1-4H3,(H,24,30)(H,25,28)(H,27,29)/t15-,17-,18-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.50E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29W0CWK
More data for this
Ligand-Target Pair