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BDBM50441801 CHEMBL2436321::US10053431, 3

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

InChI Key: InChIKey=BLUPXWDSMIGSEC-RDPSFJRHSA-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 = 50441801   
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))
BDBM50441801
PNG
(CHEMBL2436321 | US10053431, 3)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2cccc3ccccc23)C1=O
Show InChI InChI=1S/C29H34N4O3/c1-19(2)16-27(34)32-18-24(31-28(35)20(3)30-4)29(36)33(26-15-8-7-14-25(26)32)17-22-12-9-11-21-10-5-6-13-23(21)22/h5-15,19-20,24,30H,16-18H2,1-4H3,(H,31,35)/t20-,24-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars

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


()
BDBM50441801
PNG
(CHEMBL2436321 | US10053431, 3)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2cccc3ccccc23)C1=O
Show InChI InChI=1S/C29H34N4O3/c1-19(2)16-27(34)32-18-24(31-28(35)20(3)30-4)29(36)33(26-15-8-7-14-25(26)32)17-22-12-9-11-21-10-5-6-13-23(21)22/h5-15,19-20,24,30H,16-18H2,1-4H3,(H,31,35)/t20-,24-/m0/s1
PDB

GoogleScholar
AffyNet 
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)

More data for this
Ligand-Target Pair
BIR2


()
BDBM50441801
PNG
(CHEMBL2436321 | US10053431, 3)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2cccc3ccccc23)C1=O
Show InChI InChI=1S/C29H34N4O3/c1-19(2)16-27(34)32-18-24(31-28(35)20(3)30-4)29(36)33(26-15-8-7-14-25(26)32)17-22-12-9-11-21-10-5-6-13-23(21)22/h5-15,19-20,24,30H,16-18H2,1-4H3,(H,31,35)/t20-,24-/m0/s1
PDB

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 611n/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)

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


(Homo sapiens (Human))
BDBM50441801
PNG
(CHEMBL2436321 | US10053431, 3)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2cccc3ccccc23)C1=O
Show InChI InChI=1S/C29H34N4O3/c1-19(2)16-27(34)32-18-24(31-28(35)20(3)30-4)29(36)33(26-15-8-7-14-25(26)32)17-22-12-9-11-21-10-5-6-13-23(21)22/h5-15,19-20,24,30H,16-18H2,1-4H3,(H,31,35)/t20-,24-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 611n/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