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BDBM59410

E3L003109
Internal ID: BDB003109
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003109/BDB003109.sdf
Basic Properties
Compound ID
E3L003109
Internal ID
BDB003109
Molecular formula
C24H30N2O3
Molecular weight
394.515000
Exact mass
394.225643
XLogP
4.9504
TPSA
50.8000
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
XAQKOFTZMLYQIU-UHFFFAOYSA-N
SMILES
CC1CCCN(C(C(=O)Nc2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)C1
Aliases
BDBM59410 (preferred) 2-(1,3-benzodioxol-5-yl)-2-(3-methylpiperidin-1-yl)-N-(4-propan-2-ylphenyl)acetamide (source_name) BDBM59410 (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:BDBM59410 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59410 Open - 10.7270/Q2HD7T4S
PubChem CID4135042 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CCCN(C(C(=O)Nc2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003109/BDB003109.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003109/BDB003109.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003109/BDB003109.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003109/BDB003109.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003109/BDB003109.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59410 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1