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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 = 'BDBM44327'   
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))
BDBM44327
PNG
(CHEMBL1618815 | MLS-0412169.0001 | benzyl N-[(4S)-...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NNc1ccccc1
Show InChI InChI=1S/C28H40N6O5/c1-19(2)24(32-25(35)20(3)29-4)27(37)31-23(26(36)34-33-22-14-9-6-10-15-22)16-11-17-30-28(38)39-18-21-12-7-5-8-13-21/h5-10,12-15,19-20,23-24,29,33H,11,16-18H2,1-4H3,(H,30,38)(H,31,37)(H,32,35)(H,34,36)/t20-,23-,24-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.70E+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))
BDBM44327
PNG
(CHEMBL1618815 | MLS-0412169.0001 | benzyl N-[(4S)-...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NNc1ccccc1
Show InChI InChI=1S/C28H40N6O5/c1-19(2)24(32-25(35)20(3)29-4)27(37)31-23(26(36)34-33-22-14-9-6-10-15-22)16-11-17-30-28(38)39-18-21-12-7-5-8-13-21/h5-10,12-15,19-20,23-24,29,33H,11,16-18H2,1-4H3,(H,30,38)(H,31,37)(H,32,35)(H,34,36)/t20-,23-,24-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
9.82E+3n/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))
BDBM44327
PNG
(CHEMBL1618815 | MLS-0412169.0001 | benzyl N-[(4S)-...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NNc1ccccc1
Show InChI InChI=1S/C28H40N6O5/c1-19(2)24(32-25(35)20(3)29-4)27(37)31-23(26(36)34-33-22-14-9-6-10-15-22)16-11-17-30-28(38)39-18-21-12-7-5-8-13-21/h5-10,12-15,19-20,23-24,29,33H,11,16-18H2,1-4H3,(H,30,38)(H,31,37)(H,32,35)(H,34,36)/t20-,23-,24-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 3.70E+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))
BDBM44327
PNG
(CHEMBL1618815 | MLS-0412169.0001 | benzyl N-[(4S)-...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NNc1ccccc1
Show InChI InChI=1S/C28H40N6O5/c1-19(2)24(32-25(35)20(3)29-4)27(37)31-23(26(36)34-33-22-14-9-6-10-15-22)16-11-17-30-28(38)39-18-21-12-7-5-8-13-21/h5-10,12-15,19-20,23-24,29,33H,11,16-18H2,1-4H3,(H,30,38)(H,31,37)(H,32,35)(H,34,36)/t20-,23-,24-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 2.52E+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