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(2R)-2-methyl-9-[(E)-styryl]-

E3L016258
Internal ID: BDB016258
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016258/BDB016258.sdf
Basic Properties
Compound ID
E3L016258
Internal ID
BDB016258
Molecular formula
C18H17NO2
Molecular weight
279.339000
Exact mass
279.125929
XLogP
3.9665
TPSA
38.3300
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 154.00000000 nM
1 activity record(s) imported
InChIKey
WOARUMRIMXRBTL-OCHBPSSRSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(/C=C/c3ccccc3)c2O1
Aliases
BDBM349333 (preferred) (2R)-2-methyl-9-[(E)-styryl]- (source_name) BDBM349333 (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:BDBM349333 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349333 Open - 10.7270/Q2GM89FR
PubChem CID121278064 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(/C=C/c3ccccc3)c2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016258/BDB016258.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016258/BDB016258.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016258/BDB016258.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016258/BDB016258.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016258/BDB016258.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349333 IC50 154 nM Moderate DOI: 10.7270/Q2GM89FR 1