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Acetylurea

E3L063540
Internal ID: BDB063540
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB063540/BDB063540.sdf
Basic Properties
Compound ID
E3L063540
Internal ID
BDB063540
Molecular formula
C3H6N2O2
Molecular weight
102.093000
Exact mass
102.042927
XLogP
-0.7988
TPSA
72.1900
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
7 / 0
Activity summary
Ki unknown 522000.00000000 nM
1 activity record(s) imported
InChIKey
GKRZNOGGALENQJ-UHFFFAOYSA-N
SMILES
CC(=O)NC(N)=O
Aliases
BDBM50621581 (preferred) Acetylurea (source_name) BDBM50621581 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50621581 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621581 Open - 10.1021/acs.jmedchem.2c01882 PMID: 36821822
PubChem CID68956 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NC(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063540/BDB063540.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063540/BDB063540.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063540/BDB063540.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063540/BDB063540.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063540/BDB063540.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50621581 Ki 522000 nM Low DOI: 10.1021/acs.jmedchem.2c01882
PMID: 36821822 		1