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BDBM50406833

E3L055264
Internal ID: BDB055264
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB055264/BDB055264.sdf
Basic Properties
Compound ID
E3L055264
Internal ID
BDB055264
Molecular formula
C23H29N3O4
Molecular weight
411.502000
Exact mass
411.215806
XLogP
3.1847
TPSA
68.0400
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 1560.00000000 nM
1 activity record(s) imported
InChIKey
YFSKCCISVWNMIQ-OAQYLSRUSA-N
SMILES
Cc1noc(C)c1-c1ccc2c(c1)O[C@H](CC1CC1)C(=O)N2CCN1CCOCC1
Aliases
BDBM50406833 (preferred) (2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one (source_name) BDBM50406833 (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:BDBM50406833 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50406833 Open - 10.1016/j.ejmech.2018.04.034 PMID: 29758518
PubChem CID145971523 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)N2CCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055264/BDB055264.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055264/BDB055264.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055264/BDB055264.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055264/BDB055264.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055264/BDB055264.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50406833 IC50 1560 nM Low DOI: 10.1016/j.ejmech.2018.04.034
PMID: 29758518 		1