< Back to small molecule database

3,3-difluoro-6-pyridin-4-yl-1H-indol-2-one

E3L029415
Internal ID: BDB029415
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029415/BDB029415.sdf
Basic Properties
Compound ID
E3L029415
Internal ID
BDB029415
Molecular formula
C13H8F2N2O
Molecular weight
246.216000
Exact mass
246.060469
XLogP
2.7925
TPSA
41.9900
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 > 300000.00000000 nM
1 activity record(s) imported
InChIKey
MIASGSRCPJHEDV-UHFFFAOYSA-N
SMILES
O=C1Nc2cc(-c3ccncc3)ccc2C1(F)F
Aliases
BDBM588344 (preferred) 3,3-difluoro-6-pyridin-4-yl-1H-indol-2-one (source_name) BDBM588344 (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:BDBM588344 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588344 Open - 10.7270/Q2H41W8C
PubChem CID156194136 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2cc(-c3ccncc3)ccc2C1(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029415/BDB029415.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029415/BDB029415.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029415/BDB029415.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029415/BDB029415.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029415/BDB029415.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM588344 IC50 >300000 nM Low DOI: 10.7270/Q2H41W8C 1