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3,3-Dimethyl-6-(pyridin-4-yl)indolin-2-one

E3L029416
Internal ID: BDB029416
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029416/BDB029416.sdf
Basic Properties
Compound ID
E3L029416
Internal ID
BDB029416
Molecular formula
C15H14N2O
Molecular weight
238.290000
Exact mass
238.110613
XLogP
2.9783
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
CRDAIWJZHWDMBY-UHFFFAOYSA-N
SMILES
CC1(C)C(=O)Nc2cc(-c3ccncc3)ccc21
Aliases
BDBM588345 (preferred) 3,3-Dimethyl-6-(pyridin-4-yl)indolin-2-one (source_name) BDBM588345 (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:BDBM588345 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588345 Open - 10.7270/Q2H41W8C
PubChem CID86580575 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)C(=O)Nc2cc(-c3ccncc3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029416/BDB029416.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029416/BDB029416.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029416/BDB029416.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029416/BDB029416.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029416/BDB029416.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM588345 IC50 >300000 nM Low DOI: 10.7270/Q2H41W8C 1