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LIG000679

E3L066109
Internal ID: LIG000679
E3-ligand related Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000679/LIG000679.sdf
Basic Properties
Compound ID
E3L066109
Internal ID
LIG000679
Molecular formula
C14H12N2O4
Molecular weight
272.260000
Exact mass
272.079707
XLogP
0.4300
TPSA
74.7600
HBA / HBD
4 / 0
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
Kd > 100000.00000000 nM
2 activity record(s) imported
InChIKey
IYYPLFUVXTVBLD-UHFFFAOYSA-N
SMILES
CN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O
Aliases
BDBM733974 (source_id) e3_ligand:155 (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:BDBM733974 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733974 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 direct_binder e3_ligand Yes Yes medium e3_ligand:155 high
CRBN
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 155 - -
BindingDB BDBM733974 Open - 10.7270/Q2FN1BRK
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM733974 BDBM733974 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 CN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000679/LIG000679.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000679/LIG000679.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000679/LIG000679.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000679/LIG000679.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000679/LIG000679.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733974 Kd >100000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records