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3-(2,3-Dihydro-2-oxo-1H-indol-1-yl)-2,6-piperidinedione

E3L026376
Internal ID: BDB026376
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB026376/BDB026376.sdf
Basic Properties
Compound ID
E3L026376
Internal ID
BDB026376
Molecular formula
C13H12N2O3
Molecular weight
244.250000
Exact mass
244.084792
XLogP
0.3809
TPSA
66.4800
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 55000.00000000 nM
7 activity record(s) imported
InChIKey
MHJRQTYKWMYTQA-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)Cc3ccccc32)C(=O)N1
Aliases
BDBM557573 (preferred) 3-(2,3-Dihydro-2-oxo-1H-indol-1-yl)-2,6-piperidinedione (source_name) BDBM557573 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM557573 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM557573 medium
; target=Protein cereblon; DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM557573 Open - 10.7270/Q23T9MFH; 10.7270/Q2HT2T8T
PubChem CID138467349 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)Cc3ccccc32)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026376/BDB026376.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026376/BDB026376.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026376/BDB026376.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026376/BDB026376.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026376/BDB026376.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM557573 IC50 55000 nM Low DOI: 10.7270/Q23T9MFH 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM557573 IC50 >100000 nM Low DOI: 10.7270/Q23T9MFH 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM557573 IC50 55000 nM Low DOI: 10.7270/Q2HT2T8T 2 source records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM557573 IC50 >100000 nM Low DOI: 10.7270/Q2HT2T8T 1