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24

E3L067036
Internal ID: LIG001606
MGD Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001606/LIG001606.sdf
Basic Properties
Compound ID
E3L067036
Internal ID
LIG001606
Molecular formula
C13H14N4O2
Molecular weight
258.281000
Exact mass
258.111676
XLogP
0.6757
TPSA
90.0100
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
Kd unknown 75000.00000000 nM
2 activity record(s) imported
InChIKey
UYLCMFFNTCBIBW-UHFFFAOYSA-N
SMILES
Cn1nc(C2CCC(=O)NC2=O)c2ccc(N)cc21
Aliases
24 (preferred) BDBM475139 (source_id) MolGlueDB:583 (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:BDBM475139 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM475139 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB583 Open -
BindingDB BDBM475139 Open - 10.7270/Q2P84FZ1
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM475139 BDBM475139 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 Cn1nc(C2CCC(=O)NC2=O)c2ccc(N)cc21 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001606/LIG001606.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001606/LIG001606.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001606/LIG001606.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001606/LIG001606.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001606/LIG001606.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM475139 Kd 75000 nM Low DOI: 10.7270/Q2P84FZ1 2 source records