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BDBM156115

E3L006978
Internal ID: BDB006978
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB006978/BDB006978.sdf
Basic Properties
Compound ID
E3L006978
Internal ID
BDB006978
Molecular formula
C25H32F2N4O3
Molecular weight
474.552000
Exact mass
474.244247
XLogP
2.1219
TPSA
71.7500
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 150.00000000 nM
1 activity record(s) imported
InChIKey
OLYBSEIKCAIWLM-OXQOHEQNSA-N
SMILES
COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2c[n+]([O-])c(Cc3ccc(F)cc3F)cc21
Aliases
BDBM156115 (preferred) 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-oxido-2H-pyrrolo[3,2-c]pyridin-5-ium-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone (source_name) BDBM156115 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM156115 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156115 Open - 10.7270/Q23T9FXQ
PubChem CID90251841 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2c[n+]([O-])c(Cc3ccc(F)cc3F)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006978/BDB006978.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006978/BDB006978.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006978/BDB006978.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006978/BDB006978.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006978/BDB006978.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM156115 IC50 150 nM Moderate DOI: 10.7270/Q23T9FXQ 1