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BDBM50450040 CHEMBL4173890

SMILES: C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CC(C)=C(C)C2=O)CN1

InChI Key: InChIKey=OZQNQMWPZQARPO-CJFMBICVSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50450040   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50450040
PNG
(CHEMBL4173890)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CC(C)=C(C)C2=O)CN1
Show InChI InChI=1S/C30H38FN5O2/c1-19-14-35(29(38)21(19)3)16-25-13-32-20(2)15-34(25)17-27(37)36-18-30(4,5)28-26(36)11-23(12-33-28)10-22-6-8-24(31)9-7-22/h6-9,11-12,20,25,32H,10,13-18H2,1-5H3/t20-,25-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.80n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs


J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50450040
PNG
(CHEMBL4173890)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CC(C)=C(C)C2=O)CN1
Show InChI InChI=1S/C30H38FN5O2/c1-19-14-35(29(38)21(19)3)16-25-13-32-20(2)15-34(25)17-27(37)36-18-30(4,5)28-26(36)11-23(12-33-28)10-22-6-8-24(31)9-7-22/h6-9,11-12,20,25,32H,10,13-18H2,1-5H3/t20-,25-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 18n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ...


J Med Chem 61: 7314-7329 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00900
BindingDB Entry DOI: 10.7270/Q2TT4THH
More data for this
Ligand-Target Pair