< Back to small molecule database

BDBM50311836

E3L051963
Internal ID: BDB051963
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051963/BDB051963.sdf
Basic Properties
Compound ID
E3L051963
Internal ID
BDB051963
Molecular formula
C16H18N4O3
Molecular weight
314.345000
Exact mass
314.137890
XLogP
1.0564
TPSA
83.4400
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 32640.00000000 nM
1 activity record(s) imported
InChIKey
UWDARJCJVUURLY-UHFFFAOYSA-N
SMILES
CC(=O)n1cc(C(=O)NCCN2CCNC2=O)c2ccccc21
Aliases
BDBM50311836 (preferred) 1-acetyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]indole-3-carboxamide (source_name) BDBM50311836 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50311836 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311836 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID141736388 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)n1cc(C(=O)NCCN2CCNC2=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051963/BDB051963.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051963/BDB051963.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051963/BDB051963.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051963/BDB051963.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051963/BDB051963.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311836 IC50 32640 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1