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6b

E3L065988
Internal ID: LIG000558
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000558/LIG000558.sdf
Basic Properties
Compound ID
E3L065988
Internal ID
LIG000558
Molecular formula
C12H8F4N2O3
Molecular weight
304.199000
Exact mass
304.047105
XLogP
0.7780
TPSA
75.2700
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 2
Activity summary
Ki unknown 30000.00000000 nM
3 activity record(s) imported
InChIKey
HOAHVHODYFOOBF-UHFFFAOYSA-N
SMILES
O=C1CCC(NC(=O)c2cc(F)c(F)c(F)c2F)C(=O)N1
Aliases
6b (preferred) BDBM50630589 (source_id) MolGlueDB:902 (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:BDBM50630589 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB902 Open -
BindingDB BDBM50630589 Open - 10.1021/acs.jmedchem.3c00851; 10.7270/Q20K2F7R PMID: 37902300; 38917956
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50630589 BDBM50630589 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(NC(=O)c2cc(F)c(F)c(F)c2F)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000558/LIG000558.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000558/LIG000558.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000558/LIG000558.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000558/LIG000558.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000558/LIG000558.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630589 IC50 65000 nM Low DOI: 10.1021/acs.jmedchem.3c00851
PMID: 37902300 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630589 Ki 30000 nM Low DOI: 10.1021/acs.jmedchem.3c00851
PMID: 37902300 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630589 Ki 30400 nM Low DOI: 10.7270/Q20K2F7R
PMID: 38917956 		1