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LIG001456

E3L066886
Internal ID: LIG001456
E3-ligand related Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001456/LIG001456.sdf
Basic Properties
Compound ID
E3L066886
Internal ID
LIG001456
Molecular formula
C13H14N2O4
Molecular weight
262.265000
Exact mass
262.095357
XLogP
0.2302
TPSA
84.5000
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
Kd > 100000.00000000 nM
2 activity record(s) imported
InChIKey
TUSFLMOPPKOJFD-UHFFFAOYSA-N
SMILES
COc1ccccc1C(=O)NC1CCC(=O)NC1=O
Aliases
BDBM733715 (source_id) e3_ligand:101 (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:BDBM733715 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733715 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 direct_binder e3_ligand Yes Yes medium e3_ligand:101 high
CRBN
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 101 Open -
BindingDB BDBM733715 Open - 10.7270/Q2FN1BRK
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM733715 BDBM733715 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 COc1ccccc1C(=O)NC1CCC(=O)NC1=O keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001456/LIG001456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001456/LIG001456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001456/LIG001456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001456/LIG001456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001456/LIG001456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733715 Kd >100000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records