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2-Piperidone

E3L000001
Internal ID: BDB000001
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB000001/BDB000001.sdf
Basic Properties
Compound ID
E3L000001
Internal ID
BDB000001
Molecular formula
C5H9NO
Molecular weight
99.133000
Exact mass
99.068414
XLogP
0.2865
TPSA
29.1000
HBA / HBD
1 / 1
Rotatable bonds
0
Heavy atoms / rings
7 / 1
Activity summary
Ki unknown 146000.00000000 nM
1 activity record(s) imported
InChIKey
XUWHAWMETYGRKB-UHFFFAOYSA-N
SMILES
O=C1CCCCN1
Aliases
BDBM10 (preferred) 2-Piperidone (source_name) BDBM10 (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:BDBM10 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM10 Open - 10.1021/acs.jmedchem.2c01882 PMID: 36821822
PubChem CID12665 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000001/BDB000001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000001/BDB000001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000001/BDB000001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000001/BDB000001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000001/BDB000001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM10 Ki 146000 nM Low DOI: 10.1021/acs.jmedchem.2c01882
PMID: 36821822 		1