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3-Methyl-6-pyridin-4-yl-1,3-dihydroindol-2-one

E3L029363
Internal ID: BDB029363
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029363/BDB029363.sdf
Basic Properties
Compound ID
E3L029363
Internal ID
BDB029363
Molecular formula
C14H12N2O
Molecular weight
224.263000
Exact mass
224.094963
XLogP
2.8042
TPSA
41.9900
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 200000.00000000 nM
1 activity record(s) imported
InChIKey
TYKBHLPCIJQPHJ-UHFFFAOYSA-N
SMILES
CC1C(=O)Nc2cc(-c3ccncc3)ccc21
Aliases
BDBM588287 (preferred) 3-Methyl-6-pyridin-4-yl-1,3-dihydroindol-2-one (source_name) BDBM588287 (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:BDBM588287 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588287 Open - 10.7270/Q2H41W8C
PubChem CID156194141 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1C(=O)Nc2cc(-c3ccncc3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029363/BDB029363.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029363/BDB029363.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029363/BDB029363.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029363/BDB029363.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029363/BDB029363.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM588287 IC50 200000 nM Low DOI: 10.7270/Q2H41W8C 1