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9

E3L066291
Internal ID: LIG000861
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000861/LIG000861.sdf
Basic Properties
Compound ID
E3L066291
Internal ID
LIG000861
Molecular formula
C13H10N2O5
Molecular weight
274.232000
Exact mass
274.058971
XLogP
-0.2066
TPSA
103.7800
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 376.00000000 nM
1 activity record(s) imported
InChIKey
LJBQRRQTZUJWRC-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3ccc(O)cc3C2=O)C(=O)N1
Aliases
9 (preferred) (S)-5-OH (synonym) 5-Hydroxythalidomide (synonym) 5-OH-Thal (synonym) (S)-5-OH (source_name) 5-Hydroxythalidomide (source_name) 5-OH-Thal (source_name) BDBM50614094 (source_id) MolGlueDB:1016 (source_id) MolGlueDB:1016 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50614094 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB1016 Open -
BindingDB BDBM50614094 Open - 10.7270/Q2V12923 PMID: 36970148
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50614094 BDBM50614094 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 O=C1CCC(N2C(=O)c3ccc(O)cc3C2=O)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000861/LIG000861.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000861/LIG000861.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000861/LIG000861.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000861/LIG000861.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000861/LIG000861.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50614094 IC50 376 nM Moderate DOI: 10.7270/Q2V12923
PMID: 36970148 		1