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BDBM743448

E3L037921
Internal ID: BDB037921
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037921/BDB037921.sdf
Basic Properties
Compound ID
E3L037921
Internal ID
BDB037921
Molecular formula
C15H14N2O5
Molecular weight
302.286000
Exact mass
302.090272
XLogP
-0.0381
TPSA
92.7800
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
RGDDZUBJQWLNJL-UHFFFAOYSA-N
SMILES
COC(=O)c1ccccc1C(=O)N1CC2(CC(=O)NC2=O)C1
Aliases
BDBM743448 (preferred) Methyl 2-(5,7-dioxo-2,6-diazaspiro[3.4]octane-2-carbonyl)benzoate (source_name) BDBM743448 (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:BDBM743448 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM743448 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743448 Open - 10.7270/Q2X63SHF
PubChem CID176734191 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccccc1C(=O)N1CC2(CC(=O)NC2=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037921/BDB037921.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037921/BDB037921.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037921/BDB037921.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037921/BDB037921.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037921/BDB037921.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM743448 IC50 550 nM Moderate DOI: 10.7270/Q2X63SHF 2 source records