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CCW 16

E3L065741
Internal ID: LIG000311
E3-ligand related Activity data available Local docking-ready structure
Dock with P78317
Structure
/e3_file/ligand_db/generated/LIG000311/LIG000311.sdf
Basic Properties
Compound ID
E3L065741
Internal ID
LIG000311
Molecular formula
C22H20ClNO3
Molecular weight
381.859000
Exact mass
381.113171
XLogP
5.2595
TPSA
38.7700
HBA / HBD
3 / 0
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 1800.00000000 nM
3 activity record(s) imported
InChIKey
DPADEQNOMBTITM-UHFFFAOYSA-N
SMILES
COc1ccc(Oc2ccc(N(Cc3ccccc3)C(=O)CCl)cc2)cc1
Aliases
CCW 16 (preferred) BDBM50404381 (source_id) e3_ligand:61 (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:BDBM50404381 medium
; target=E3 ubiquitin-protein ligase RNF4
P78317 RNF4;SNURF;RES4-26
E3 ubiquitin-protein ligase RNF4		 direct_binder e3_ligand Yes Yes medium e3_ligand:61 high
RNF4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 61 Open -
BindingDB BDBM50404381 Open - 10.7270/Q2833X64; 10.1021/acs.jmedchem.2c01882; 10.1016/j.ejmech.2023.115444 PMID: 35763424; 36821822; 37178483
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50404381 BDBM50404381 exact_full_inchikey no_new_bindingdb_compound_link_evidence_to_base 1.000000
chiral 1.000000 		Exact structure already exists in E3/MolGlue base library
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Oc2ccc(N(Cc3ccccc3)C(=O)CCl)cc2)cc1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000311/LIG000311.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000311/LIG000311.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000311/LIG000311.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000311/LIG000311.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000311/LIG000311.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase RNF4
P78317
E3 ligase component 		BindingDB:BDBM50404381 IC50 1800 nM Low DOI: 10.7270/Q2833X64
PMID: 35763424 		1
E3 ubiquitin-protein ligase RNF4
P78317
E3 ligase component 		BindingDB:BDBM50404381 IC50 1800 nM Low DOI: 10.1021/acs.jmedchem.2c01882
PMID: 36821822 		1
E3 ubiquitin-protein ligase RNF4
P78317
E3 ligase component 		BindingDB:BDBM50404381 IC50 1800 nM Low DOI: 10.1016/j.ejmech.2023.115444
PMID: 37178483 		1