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N-(sec-butyl)-N'-cyclopentylethanediamide

E3L003122
Internal ID: BDB003122
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003122/BDB003122.sdf
Basic Properties
Compound ID
E3L003122
Internal ID
BDB003122
Molecular formula
C11H20N2O2
Molecular weight
212.293000
Exact mass
212.152478
XLogP
0.9599
TPSA
58.2000
HBA / HBD
2 / 2
Rotatable bonds
3
Heavy atoms / rings
15 / 1
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
XDKZPMQNCOZAIJ-UHFFFAOYSA-N
SMILES
CCC(C)NC(=O)C(=O)NC1CCCC1
Aliases
BDBM59423 (preferred) N-(sec-butyl)-N'-cyclopentylethanediamide (source_name) BDBM59423 (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:BDBM59423 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59423 Open - 10.7270/Q2HD7T4S
PubChem CID2943640 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)NC(=O)C(=O)NC1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003122/BDB003122.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003122/BDB003122.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003122/BDB003122.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003122/BDB003122.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003122/BDB003122.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59423 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1