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BDBM588343

E3L029414
Internal ID: BDB029414
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029414/BDB029414.sdf
Basic Properties
Compound ID
E3L029414
Internal ID
BDB029414
Molecular formula
C16H19N3O3
Molecular weight
301.346000
Exact mass
301.142641
XLogP
1.3782
TPSA
78.5100
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 200000.00000000 nM
1 activity record(s) imported
InChIKey
VTTHILJEZCIFAE-UHFFFAOYSA-N
SMILES
CC(=O)N1CCC(C(=O)Nc2ccc3c(c2)CC(=O)N3)CC1
Aliases
BDBM588343 (preferred) 1-acetyl-N-(2-oxo-1,3-dihydroindol-5-yl)piperidine-4-carboxamide (source_name) BDBM588343 (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:BDBM588343 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588343 Open - 10.7270/Q2H41W8C
PubChem CID110792728 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(C(=O)Nc2ccc3c(c2)CC(=O)N3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029414/BDB029414.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029414/BDB029414.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029414/BDB029414.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029414/BDB029414.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029414/BDB029414.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM588343 IC50 200000 nM Low DOI: 10.7270/Q2H41W8C 1