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BDBM475095

E3L020185
Internal ID: BDB020185
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB020185/BDB020185.sdf
Basic Properties
Compound ID
E3L020185
Internal ID
BDB020185
Molecular formula
C13H12N2O3
Molecular weight
244.250000
Exact mass
244.084792
XLogP
0.5591
TPSA
75.2700
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
Kd > 100000.00000000 nM
2 activity record(s) imported
InChIKey
ZWSQKVBKGQRKEL-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(C23CC2C(=O)NC3=O)cc1
Aliases
BDBM475095 (preferred) 1-(4-Acetylaminophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (source_name) BDBM475095 (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:BDBM475095 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM475095 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM475095 Open - 10.7270/Q2P84FZ1
PubChem CID14068946 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(C23CC2C(=O)NC3=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020185/BDB020185.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020185/BDB020185.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020185/BDB020185.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020185/BDB020185.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020185/BDB020185.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM475095 Kd >100000 nM Low DOI: 10.7270/Q2P84FZ1 2 source records