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N-(3-ethylphenyl)-4-

E3L016321
Internal ID: BDB016321
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016321/BDB016321.sdf
Basic Properties
Compound ID
E3L016321
Internal ID
BDB016321
Molecular formula
C19H21N3O2
Molecular weight
323.396000
Exact mass
323.163377
XLogP
3.6439
TPSA
70.2300
HBA / HBD
3 / 3
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
UXCGBSFSKHZNLX-UHFFFAOYSA-N
SMILES
CCc1cccc(NC(=O)c2cccc3c2NC(C)CC(=O)N3)c1
Aliases
BDBM349399 (preferred) N-(3-ethylphenyl)-4- (source_name) BDBM349399 (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:BDBM349399 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349399 Open - 10.7270/Q2GM89FR
PubChem CID121278225 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cccc(NC(=O)c2cccc3c2NC(C)CC(=O)N3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016321/BDB016321.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016321/BDB016321.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016321/BDB016321.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016321/BDB016321.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016321/BDB016321.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349399 IC50 190 nM Moderate DOI: 10.7270/Q2GM89FR 1