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2-Chloro-N-(4-phenoxyphenyl)acetamide

E3L063542
Internal ID: BDB063542
Activity data available Local docking-ready structure
Dock with P78317
Structure
/e3_file/ligand_db/generated/BDB063542/BDB063542.sdf
Basic Properties
Compound ID
E3L063542
Internal ID
BDB063542
Molecular formula
C14H12ClNO2
Molecular weight
261.708000
Exact mass
261.055656
XLogP
3.6562
TPSA
38.3300
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 10000.00000000 nM
1 activity record(s) imported
InChIKey
PHUZNDQAFGNCRQ-UHFFFAOYSA-N
SMILES
O=C(CCl)Nc1ccc(Oc2ccccc2)cc1
Aliases
BDBM50621583 (preferred) 2-Chloro-N-(4-phenoxyphenyl)acetamide (source_name) BDBM50621583 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P78317 RNF4;SNURF;RES4-26
E3 ubiquitin-protein ligase RNF4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50621583 medium
; target=E3 ubiquitin-protein ligase RNF4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621583 Open - 10.1021/acs.jmedchem.2c01882 PMID: 36821822
PubChem CID736969 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCl)Nc1ccc(Oc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063542/BDB063542.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063542/BDB063542.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063542/BDB063542.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063542/BDB063542.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063542/BDB063542.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase RNF4
P78317
E3 ligase component 		BindingDB:BDBM50621583 IC50 10000 nM Low DOI: 10.1021/acs.jmedchem.2c01882
PMID: 36821822 		1