< Back to small molecule database

BDBM627030

E3L031244
Internal ID: BDB031244
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031244/BDB031244.sdf
Basic Properties
Compound ID
E3L031244
Internal ID
BDB031244
Molecular formula
C12H8FN3O
Molecular weight
229.214000
Exact mass
229.065140
XLogP
2.0573
TPSA
61.5400
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
Kd unknown 77.00000000 nM
2 activity record(s) imported
InChIKey
HUPSAGSDHOBPGQ-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cnc(-c3ccc(F)cc3)cc2[nH]1
Aliases
BDBM627030 (preferred) 6-(4-Fluorophenyl)-1,3-dihydroimidazo[4,5-c]pyridin-2-one (source_name) BDBM627030 (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:BDBM627030 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627030 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627030 Open - 10.7270/Q2HD80T6
PubChem CID137525638 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cnc(-c3ccc(F)cc3)cc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031244/BDB031244.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031244/BDB031244.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031244/BDB031244.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031244/BDB031244.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031244/BDB031244.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627030 Kd 77 nM High DOI: 10.7270/Q2HD80T6 2 source records