< Back to small molecule database

BDBM588351

E3L029420
Internal ID: BDB029420
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029420/BDB029420.sdf
Basic Properties
Compound ID
E3L029420
Internal ID
BDB029420
Molecular formula
C14H17N3O2
Molecular weight
259.309000
Exact mass
259.132077
XLogP
0.5688
TPSA
52.6500
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 > 300000.00000000 nM
1 activity record(s) imported
InChIKey
BHTILMJJGVHFAW-UHFFFAOYSA-N
SMILES
CN1CCN(C(=O)c2ccc3c(c2)CC(=O)N3)CC1
Aliases
BDBM588351 (preferred) 5-(4-Methylpiperazine-1-carbonyl)-1,3-dihydroindol-2-one (source_name) BDBM588351 (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:BDBM588351 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588351 Open - 10.7270/Q2H41W8C
PubChem CID110700317 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)c2ccc3c(c2)CC(=O)N3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029420/BDB029420.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029420/BDB029420.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029420/BDB029420.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029420/BDB029420.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029420/BDB029420.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM588351 IC50 >300000 nM Low DOI: 10.7270/Q2H41W8C 1