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3-(2-Oxoazepan-3-yl)-1H-imidazo[4,5-b]pyridin-2-one

E3L003973
Internal ID: BDB003973
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003973/BDB003973.sdf
Basic Properties
Compound ID
E3L003973
Internal ID
BDB003973
Molecular formula
C12H16N4O2
Molecular weight
248.286000
Exact mass
248.127326
XLogP
0.3648
TPSA
73.8000
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
JKBMBCWPSBVPJZ-UHFFFAOYSA-N
SMILES
O=C1NCCCCC1N1C(=O)NC2CC=CN=C21
Aliases
BDBM88632 (preferred) 3-(2-Oxoazepan-3-yl)-1H-imidazo[4,5-b]pyridin-2-one (source_name) BDBM88632 (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:BDBM88632 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88632 Open - 10.7270/Q2TX3M56
PubChem CID178289693 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCCCC1N1C(=O)NC2CC=CN=C21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003973/BDB003973.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003973/BDB003973.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003973/BDB003973.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003973/BDB003973.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003973/BDB003973.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88632 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1