< Back to small molecule database

5

E3L066261
Internal ID: LIG000831
MGD Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000831/LIG000831.sdf
Basic Properties
Compound ID
E3L066261
Internal ID
LIG000831
Molecular formula
C13H9N3O6
Molecular weight
303.230000
Exact mass
303.049135
XLogP
-0.0040
TPSA
126.6900
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 3060.00000000 nM
4 activity record(s) imported
InChIKey
KVRCAGKHAZRSQX-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1
Aliases
5 (preferred) cmp4c (synonym) cmp4c (source_name) BDBM50516600 (source_id) MolGlueDB:969 (source_id) MolGlueDB:969 (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:BDBM50516600 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50516600 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB969 Open -
BindingDB BDBM50516600 Open - 10.7270/Q2G44TFM
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50516600 BDBM50516600 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([N+](=O)[O-])c3C2=O)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000831/LIG000831.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000831/LIG000831.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000831/LIG000831.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000831/LIG000831.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000831/LIG000831.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM50516600 IC50 3250 nM Low DOI: 10.7270/Q2G44TFM 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM50516600 IC50 3060 nM Low DOI: 10.7270/Q2G44TFM 2 source records