< Back to small molecule database

BDBM50406811

E3L055260
Internal ID: BDB055260
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB055260/BDB055260.sdf
Basic Properties
Compound ID
E3L055260
Internal ID
BDB055260
Molecular formula
C17H18N2O3
Molecular weight
298.342000
Exact mass
298.131742
XLogP
3.4580
TPSA
64.3600
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 2450.00000000 nM
1 activity record(s) imported
InChIKey
CMSYOXFBNZPEJB-OAHLLOKOSA-N
SMILES
Cc1noc(C)c1-c1ccc2c(c1)O[C@H](CC1CC1)C(=O)N2
Aliases
BDBM50406811 (preferred) (2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-1,4-benzoxazin-3-one (source_name) BDBM50406811 (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:BDBM50406811 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50406811 Open - 10.1016/j.ejmech.2018.04.034 PMID: 29758518
PubChem CID134828588 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccc2c(c1)O[C@H](CC1CC1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055260/BDB055260.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055260/BDB055260.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055260/BDB055260.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055260/BDB055260.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055260/BDB055260.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50406811 IC50 2450 nM Low DOI: 10.1016/j.ejmech.2018.04.034
PMID: 29758518 		1