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BDBM50441800 CHEMBL2436324::US10053431, 21

SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2ccccc2)C1=O

InChI Key: InChIKey=IPXXXYPQWFDVHU-ICSRJNTNSA-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 = 50441800   
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))
BDBM50441800
PNG
(CHEMBL2436324 | US10053431, 21)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2ccccc2)C1=O
Show InChI InChI=1S/C25H32N4O3/c1-17(2)14-23(30)28-16-20(27-24(31)18(3)26-4)25(32)29(15-19-10-6-5-7-11-19)22-13-9-8-12-21(22)28/h5-13,17-18,20,26H,14-16H2,1-4H3,(H,27,31)/t18-,20-/m0/s1
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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


(Homo sapiens (Human))
BDBM50441800
PNG
(CHEMBL2436324 | US10053431, 21)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2ccccc2)C1=O
Show InChI InChI=1S/C25H32N4O3/c1-17(2)14-23(30)28-16-20(27-24(31)18(3)26-4)25(32)29(15-19-10-6-5-7-11-19)22-13-9-8-12-21(22)28/h5-13,17-18,20,26H,14-16H2,1-4H3,(H,27,31)/t18-,20-/m0/s1
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a>5.48E+4n/an/an/an/a7.525



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)


BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
BDBM50441800
PNG
(CHEMBL2436324 | US10053431, 21)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2ccccc2)C1=O
Show InChI InChI=1S/C25H32N4O3/c1-17(2)14-23(30)28-16-20(27-24(31)18(3)26-4)25(32)29(15-19-10-6-5-7-11-19)22-13-9-8-12-21(22)28/h5-13,17-18,20,26H,14-16H2,1-4H3,(H,27,31)/t18-,20-/m0/s1
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 2.77E+3n/an/an/an/a7.525



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)


BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441800
PNG
(CHEMBL2436324 | US10053431, 21)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2ccccc2)C1=O
Show InChI InChI=1S/C25H32N4O3/c1-17(2)14-23(30)28-16-20(27-24(31)18(3)26-4)25(32)29(15-19-10-6-5-7-11-19)22-13-9-8-12-21(22)28/h5-13,17-18,20,26H,14-16H2,1-4H3,(H,27,31)/t18-,20-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 2.77E+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