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BDBM59383

E3L003082
Internal ID: BDB003082
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003082/BDB003082.sdf
Basic Properties
Compound ID
E3L003082
Internal ID
BDB003082
Molecular formula
C18H24N2O3
Molecular weight
316.401000
Exact mass
316.178693
XLogP
2.5625
TPSA
60.3300
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
COWZOLDBEUDQLC-UHFFFAOYSA-N
SMILES
CCn1c(=O)cc(OCC(=O)NCCC(C)C)c2ccccc21
Aliases
BDBM59383 (preferred) 2-(1-ethyl-2-oxoquinolin-4-yl)oxy-N-(3-methylbutyl)acetamide (source_name) BDBM59383 (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:BDBM59383 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59383 Open - 10.7270/Q2HD7T4S
PubChem CID5308920 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(=O)cc(OCC(=O)NCCC(C)C)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003082/BDB003082.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003082/BDB003082.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003082/BDB003082.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003082/BDB003082.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003082/BDB003082.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59383 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1