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BDBM743431

E3L037911
Internal ID: BDB037911
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037911/BDB037911.sdf
Basic Properties
Compound ID
E3L037911
Internal ID
BDB037911
Molecular formula
C16H17N3O4
Molecular weight
315.329000
Exact mass
315.121906
XLogP
-0.1229
TPSA
86.7900
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
KDIZVKJVPQPSRR-UHFFFAOYSA-N
SMILES
CN(C)C(=O)c1ccc(C(=O)N2CC3(CC(=O)NC3=O)C2)cc1
Aliases
BDBM743431 (preferred) 4-(5,7-dioxo-2,6-diazaspiro[3.4]octane-2-carbonyl)-N,N-dimethylbenzamide (source_name) BDBM743431 (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:BDBM743431 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM743431 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743431 Open - 10.7270/Q2X63SHF
PubChem CID176734180 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)c1ccc(C(=O)N2CC3(CC(=O)NC3=O)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037911/BDB037911.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037911/BDB037911.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037911/BDB037911.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037911/BDB037911.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037911/BDB037911.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM743431 IC50 5500 nM Low DOI: 10.7270/Q2X63SHF 2 source records