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BDBM50406808

E3L055259
Internal ID: BDB055259
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB055259/BDB055259.sdf
Basic Properties
Compound ID
E3L055259
Internal ID
BDB055259
Molecular formula
C17H20N2O3
Molecular weight
300.358000
Exact mass
300.147393
XLogP
3.7040
TPSA
64.3600
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 2650.00000000 nM
1 activity record(s) imported
InChIKey
VKBVOWLGZGFPGL-OAHLLOKOSA-N
SMILES
Cc1noc(C)c1-c1ccc2c(c1)O[C@H](CC(C)C)C(=O)N2
Aliases
BDBM50406808 (preferred) (2R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-methylpropyl)-4H-1,4-benzoxazin-3-one (source_name) BDBM50406808 (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:BDBM50406808 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50406808 Open - 10.1016/j.ejmech.2018.04.034 PMID: 29758518
PubChem CID145954766 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](CC(C)C)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055259/BDB055259.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055259/BDB055259.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055259/BDB055259.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055259/BDB055259.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055259/BDB055259.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50406808 IC50 2650 nM Low DOI: 10.1016/j.ejmech.2018.04.034
PMID: 29758518 		1