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1-Methyl-5-phenyl-3H-imidazo[4,5-b]pyridin-2-one

E3L031251
Internal ID: BDB031251
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031251/BDB031251.sdf
Basic Properties
Compound ID
E3L031251
Internal ID
BDB031251
Molecular formula
C13H11N3O
Molecular weight
225.251000
Exact mass
225.090212
XLogP
1.9286
TPSA
50.6800
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
Kd < 1.00000000 nM
2 activity record(s) imported
InChIKey
ZFPOQOARQBQWDA-UHFFFAOYSA-N
SMILES
Cn1c(=O)[nH]c2nc(-c3ccccc3)ccc21
Aliases
BDBM627038 (preferred) 1-Methyl-5-phenyl-3H-imidazo[4,5-b]pyridin-2-one (source_name) BDBM627038 (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:BDBM627038 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627038 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627038 Open - 10.7270/Q2HD80T6
PubChem CID137525559 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)[nH]c2nc(-c3ccccc3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031251/BDB031251.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031251/BDB031251.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031251/BDB031251.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031251/BDB031251.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031251/BDB031251.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627038 Kd <1 nM Very high DOI: 10.7270/Q2HD80T6 2 source records