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3

E3L065650
Internal ID: LIG000220
MGD Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000220/LIG000220.sdf
Basic Properties
Compound ID
E3L065650
Internal ID
LIG000220
Molecular formula
C13H9FN2O4
Molecular weight
276.223000
Exact mass
276.054635
XLogP
0.2269
TPSA
83.5500
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 608.00000000 nM
2 activity record(s) imported
InChIKey
CRAUTELYXAAAPW-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3cccc(F)c3C2=O)C(=O)N1
Aliases
3 (preferred) C5 (synonym) C5 (source_name) BDBM511648 (source_id) MolGlueDB:1023 (source_id) MolGlueDB:1023 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511648 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511648 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB1023 Open -
BindingDB BDBM511648 Open - 10.7270/Q2G44TFM
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM511648 BDBM511648 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)c3cccc(F)c3C2=O)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000220/LIG000220.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000220/LIG000220.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000220/LIG000220.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000220/LIG000220.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000220/LIG000220.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511648 IC50 608 nM Moderate DOI: 10.7270/Q2G44TFM 2 source records