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3-(2,3-dihydro-1H-isoindol-5-yl)piperidine-2,6-dione

E3L020230
Internal ID: BDB020230
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB020230/BDB020230.sdf
Basic Properties
Compound ID
E3L020230
Internal ID
BDB020230
Molecular formula
C13H14N2O2
Molecular weight
230.267000
Exact mass
230.105528
XLogP
0.8100
TPSA
58.2000
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
Kd unknown 75000.00000000 nM
2 activity record(s) imported
InChIKey
NHWRABPYJFGJDP-UHFFFAOYSA-N
SMILES
O=C1CCC(c2ccc3c(c2)CNC3)C(=O)N1
Aliases
BDBM475143 (preferred) 3-(2,3-dihydro-1H-isoindol-5-yl)piperidine-2,6-dione (source_name) BDBM475143 (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:BDBM475143 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM475143 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM475143 Open - 10.7270/Q2P84FZ1
PubChem CID132118029 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(c2ccc3c(c2)CNC3)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020230/BDB020230.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020230/BDB020230.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020230/BDB020230.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020230/BDB020230.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020230/BDB020230.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM475143 Kd 75000 nM Low DOI: 10.7270/Q2P84FZ1 2 source records