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(S)-Thalidomide

E3L066943
Internal ID: LIG001513
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001513/LIG001513.sdf
Basic Properties
Compound ID
E3L066943
Internal ID
LIG001513
Molecular formula
C13H10N2O4
Molecular weight
258.233000
Exact mass
258.064057
XLogP
0.0878
TPSA
83.5500
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 10000.00000000 nM
1 activity record(s) imported
InChIKey
UEJJHQNACJXSKW-VIFPVBQESA-N
SMILES
O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1
Aliases
(S)-Thalidomide (preferred) (S)-Thalidomide (synonym) (S)-Thalidomide (source_name) BDBM65457 (source_id) MolGlueDB:1317 (source_id) MolGlueDB:1317 (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:BDBM65457 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB1317 Open -
BindingDB BDBM65457 Open - 10.1038/leu.2012.119 PMID: 22552008
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM65457 BDBM65457 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=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001513/LIG001513.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001513/LIG001513.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001513/LIG001513.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001513/LIG001513.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001513/LIG001513.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM65457 IC50 10000 nM Low DOI: 10.1038/leu.2012.119
PMID: 22552008 		1