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BDBM50441799 CHEMBL2436325::US10053431, 23

SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(CCc2ccccc2)C1=O

InChI Key: InChIKey=PSGSLGLCJFCTCM-FPOVZHCZSA-N

Data: 4 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 4 hits for monomerid = 50441799   
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
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441799
PNG
(CHEMBL2436325 | US10053431, 23)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(CCc2ccccc2)C1=O
Show InChI InChI=1S/C26H34N4O3/c1-18(2)16-24(31)30-17-21(28-25(32)19(3)27-4)26(33)29(22-12-8-9-13-23(22)30)15-14-20-10-6-5-7-11-20/h5-13,18-19,21,27H,14-17H2,1-4H3,(H,28,32)/t19-,21-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>5.48E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
BIR3


()
BDBM50441799
PNG
(CHEMBL2436325 | US10053431, 23)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(CCc2ccccc2)C1=O
Show InChI InChI=1S/C26H34N4O3/c1-18(2)16-24(31)30-17-21(28-25(32)19(3)27-4)26(33)29(22-12-8-9-13-23(22)30)15-14-20-10-6-5-7-11-20/h5-13,18-19,21,27H,14-17H2,1-4H3,(H,28,32)/t19-,21-/m0/s1
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
n/an/a>5.48E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM50441799
PNG
(CHEMBL2436325 | US10053431, 23)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(CCc2ccccc2)C1=O
Show InChI InChI=1S/C26H34N4O3/c1-18(2)16-24(31)30-17-21(28-25(32)19(3)27-4)26(33)29(22-12-8-9-13-23(22)30)15-14-20-10-6-5-7-11-20/h5-13,18-19,21,27H,14-17H2,1-4H3,(H,28,32)/t19-,21-/m0/s1
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
n/an/a 6.75E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US10053431 (2018)

More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441799
PNG
(CHEMBL2436325 | US10053431, 23)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(CCc2ccccc2)C1=O
Show InChI InChI=1S/C26H34N4O3/c1-18(2)16-24(31)30-17-21(28-25(32)19(3)27-4)26(33)29(22-12-8-9-13-23(22)30)15-14-20-10-6-5-7-11-20/h5-13,18-19,21,27H,14-17H2,1-4H3,(H,28,32)/t19-,21-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.75E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair