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BDBM50459797

E3L056975
Internal ID: BDB056975
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB056975/BDB056975.sdf
Basic Properties
Compound ID
E3L056975
Internal ID
BDB056975
Molecular formula
C21H23F2NO2
Molecular weight
359.416000
Exact mass
359.169685
XLogP
5.1904
TPSA
29.5400
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 2200.00000000 nM
1 activity record(s) imported
InChIKey
SEPRJZNGZUHEJW-UHFFFAOYSA-N
SMILES
CCOc1ccc(C(C)=O)cc1-c1cccc(N2CCCC(F)(F)C2)c1
Aliases
BDBM50459797 (preferred) 1-[3-[3-[3,3-Bis(fluoranyl)piperidin-1-yl]phenyl]-4-ethoxy-phenyl]ethanone (source_name) BDBM50459797 (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:BDBM50459797 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50459797 Open - 10.1021/acsmedchemlett.8b00286 PMID: 30258543
PubChem CID134812726 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(C(C)=O)cc1-c1cccc(N2CCCC(F)(F)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056975/BDB056975.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056975/BDB056975.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056975/BDB056975.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056975/BDB056975.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056975/BDB056975.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50459797 IC50 2200 nM Low DOI: 10.1021/acsmedchemlett.8b00286
PMID: 30258543 		1