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BDBM50441805 CHEMBL2436322::US10053431, 5

SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C)c2ccccc2N(Cc2cccc3ccccc23)C1=O

InChI Key: InChIKey=SFOIEDLMYJHJGW-UWJYYQICSA-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 = 50441805   
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))
BDBM50441805
PNG
(CHEMBL2436322 | US10053431, 5)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C)c2ccccc2N(Cc2cccc3ccccc23)C1=O
Show InChI InChI=1S/C25H28N4O2/c1-17(26-2)24(30)27-21-16-28(3)22-13-6-7-14-23(22)29(25(21)31)15-19-11-8-10-18-9-4-5-12-20(18)19/h4-14,17,21,26H,15-16H2,1-3H3,(H,27,30)/t17-,21-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a>5.40E+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


()
BDBM50441805
PNG
(CHEMBL2436322 | US10053431, 5)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C)c2ccccc2N(Cc2cccc3ccccc23)C1=O
Show InChI InChI=1S/C25H28N4O2/c1-17(26-2)24(30)27-21-16-28(3)22-13-6-7-14-23(22)29(25(21)31)15-19-11-8-10-18-9-4-5-12-20(18)19/h4-14,17,21,26H,15-16H2,1-3H3,(H,27,30)/t17-,21-/m0/s1
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

n/an/a>5.40E+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


()
BDBM50441805
PNG
(CHEMBL2436322 | US10053431, 5)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C)c2ccccc2N(Cc2cccc3ccccc23)C1=O
Show InChI InChI=1S/C25H28N4O2/c1-17(26-2)24(30)27-21-16-28(3)22-13-6-7-14-23(22)29(25(21)31)15-19-11-8-10-18-9-4-5-12-20(18)19/h4-14,17,21,26H,15-16H2,1-3H3,(H,27,30)/t17-,21-/m0/s1
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

n/an/a 4.36E+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))
BDBM50441805
PNG
(CHEMBL2436322 | US10053431, 5)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C)c2ccccc2N(Cc2cccc3ccccc23)C1=O
Show InChI InChI=1S/C25H28N4O2/c1-17(26-2)24(30)27-21-16-28(3)22-13-6-7-14-23(22)29(25(21)31)15-19-11-8-10-18-9-4-5-12-20(18)19/h4-14,17,21,26H,15-16H2,1-3H3,(H,27,30)/t17-,21-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 4.36E+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