< Back to small molecule database

BDBM50406815

E3L055262
Internal ID: BDB055262
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB055262/BDB055262.sdf
Basic Properties
Compound ID
E3L055262
Internal ID
BDB055262
Molecular formula
C19H22N2O3
Molecular weight
326.396000
Exact mass
326.163043
XLogP
3.8724
TPSA
55.5700
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 2560.00000000 nM
1 activity record(s) imported
InChIKey
DMPTWBYHBZUWMB-QGZVFWFLSA-N
SMILES
CCN1C(=O)[C@@H](CC2CC2)Oc2cc(-c3c(C)noc3C)ccc21
Aliases
BDBM50406815 (preferred) (2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-ethyl-1,4-benzoxazin-3-one (source_name) BDBM50406815 (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:BDBM50406815 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50406815 Open - 10.1016/j.ejmech.2018.04.034 PMID: 29758518
PubChem CID145953663 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)[C@@H](CC2CC2)Oc2cc(-c3c(C)noc3C)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055262/BDB055262.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055262/BDB055262.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055262/BDB055262.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055262/BDB055262.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055262/BDB055262.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50406815 IC50 2560 nM Low DOI: 10.1016/j.ejmech.2018.04.034
PMID: 29758518 		1