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1-Phenyl-3-azabicyclo(3.1.0)hexane-2,4-dione

E3L020181
Internal ID: BDB020181
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB020181/BDB020181.sdf
Basic Properties
Compound ID
E3L020181
Internal ID
BDB020181
Molecular formula
C11H9NO2
Molecular weight
187.198000
Exact mass
187.063329
XLogP
0.6007
TPSA
46.1700
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
14 / 3
Activity summary
Kd > 100000.00000000 nM
2 activity record(s) imported
InChIKey
GBKKVNBNBVUCIV-UHFFFAOYSA-N
SMILES
O=C1NC(=O)C2(c3ccccc3)CC12
Aliases
BDBM474988 (preferred) 1-Phenyl-3-azabicyclo(3.1.0)hexane-2,4-dione (source_name) BDBM474988 (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:BDBM474988 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM474988 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM474988 Open - 10.7270/Q2P84FZ1
PubChem CID150846 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)C2(c3ccccc3)CC12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020181/BDB020181.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020181/BDB020181.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020181/BDB020181.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020181/BDB020181.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020181/BDB020181.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM474988 Kd >100000 nM Low DOI: 10.7270/Q2P84FZ1 2 source records