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6-(1-Methylpyrazol-4-yl)-1,3-dihydroindol-2-one

E3L029371
Internal ID: BDB029371
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029371/BDB029371.sdf
Basic Properties
Compound ID
E3L029371
Internal ID
BDB029371
Molecular formula
C12H11N3O
Molecular weight
213.240000
Exact mass
213.090212
XLogP
1.5817
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
16 / 3
Activity summary
IC50 > 300000.00000000 nM
1 activity record(s) imported
InChIKey
BUBQAERNFMXEAD-UHFFFAOYSA-N
SMILES
Cn1cc(-c2ccc3c(c2)NC(=O)C3)cn1
Aliases
BDBM588296 (preferred) 6-(1-Methylpyrazol-4-yl)-1,3-dihydroindol-2-one (source_name) BDBM588296 (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:BDBM588296 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588296 Open - 10.7270/Q2H41W8C
PubChem CID156194146 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc3c(c2)NC(=O)C3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029371/BDB029371.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029371/BDB029371.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029371/BDB029371.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029371/BDB029371.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029371/BDB029371.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM588296 IC50 >300000 nM Low DOI: 10.7270/Q2H41W8C 1