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62

E3L067423
Internal ID: LIG001993
MGD Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001993/LIG001993.sdf
Basic Properties
Compound ID
E3L067423
Internal ID
LIG001993
Molecular formula
C15H13N3O5
Molecular weight
315.285000
Exact mass
315.085521
XLogP
0.0462
TPSA
112.6500
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 667.00000000 nM
2 activity record(s) imported
InChIKey
ZWXLEWVWKZSKRA-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Aliases
62 (preferred) BDBM511640 (source_id) MolGlueDB:75 (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:BDBM511640 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511640 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB75 Open -
BindingDB BDBM511640 Open - 10.7270/Q2G44TFM
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM511640 BDBM511640 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 CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001993/LIG001993.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001993/LIG001993.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001993/LIG001993.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001993/LIG001993.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001993/LIG001993.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511640 IC50 667 nM Moderate DOI: 10.7270/Q2G44TFM 2 source records