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1-Phenyl-3-azabicyclo[3.1.1]heptane-2,4-dione

E3L020182
Internal ID: BDB020182
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB020182/BDB020182.sdf
Basic Properties
Compound ID
E3L020182
Internal ID
BDB020182
Molecular formula
C12H11NO2
Molecular weight
201.225000
Exact mass
201.078979
XLogP
0.9908
TPSA
46.1700
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
15 / 4
Activity summary
Kd > 30000.00000000 nM
2 activity record(s) imported
InChIKey
MRPSJNZPBSDZOW-UHFFFAOYSA-N
SMILES
O=C1NC(=O)C2(c3ccccc3)CC1C2
Aliases
BDBM475065 (preferred) 1-Phenyl-3-azabicyclo[3.1.1]heptane-2,4-dione (source_name) BDBM475065 (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:BDBM475065 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM475065 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM475065 Open - 10.7270/Q2P84FZ1
PubChem CID19839071 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)C2(c3ccccc3)CC1C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020182/BDB020182.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020182/BDB020182.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020182/BDB020182.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020182/BDB020182.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020182/BDB020182.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM475065 Kd >30000 nM Low DOI: 10.7270/Q2P84FZ1 2 source records