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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 = 'BDBM44311'   
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))
BDBM44311
PNG
((2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-methyl-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)NNc1ccccc1
Show InChI InChI=1S/C17H27N5O3/c1-10(2)14(20-15(23)11(3)18)17(25)19-12(4)16(24)22-21-13-8-6-5-7-9-13/h5-12,14,21H,18H2,1-4H3,(H,19,25)(H,20,23)(H,22,24)/t11-,12-,14-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.83E+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))
BDBM44311
PNG
((2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-methyl-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)NNc1ccccc1
Show InChI InChI=1S/C17H27N5O3/c1-10(2)14(20-15(23)11(3)18)17(25)19-12(4)16(24)22-21-13-8-6-5-7-9-13/h5-12,14,21H,18H2,1-4H3,(H,19,25)(H,20,23)(H,22,24)/t11-,12-,14-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
4.13E+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))
BDBM44311
PNG
((2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-methyl-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)NNc1ccccc1
Show InChI InChI=1S/C17H27N5O3/c1-10(2)14(20-15(23)11(3)18)17(25)19-12(4)16(24)22-21-13-8-6-5-7-9-13/h5-12,14,21H,18H2,1-4H3,(H,19,25)(H,20,23)(H,22,24)/t11-,12-,14-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 3.30E+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))
BDBM44311
PNG
((2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-methyl-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)NNc1ccccc1
Show InChI InChI=1S/C17H27N5O3/c1-10(2)14(20-15(23)11(3)18)17(25)19-12(4)16(24)22-21-13-8-6-5-7-9-13/h5-12,14,21H,18H2,1-4H3,(H,19,25)(H,20,23)(H,22,24)/t11-,12-,14-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.06E+5n/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