< Back to small molecule database

BDBM511668

E3L021154
Internal ID: BDB021154
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB021154/BDB021154.sdf
Basic Properties
Compound ID
E3L021154
Internal ID
BDB021154
Molecular formula
C14H12N2O5
Molecular weight
288.259000
Exact mass
288.074621
XLogP
0.1835
TPSA
103.7800
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 56100.00000000 nM
2 activity record(s) imported
InChIKey
BAYMXHFHBGSGCP-AWEZNQCLSA-N
SMILES
C[C@]1(N2C(=O)c3cccc(O)c3C2=O)CCC(=O)NC1=O
Aliases
BDBM511668 (preferred) (S)-4-Hydroxy-2-(3-methyl-2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione (source_name) BDBM511668 (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:BDBM511668 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511668 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511668 Open - 10.7270/Q2G44TFM
PubChem CID121439773 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]1(N2C(=O)c3cccc(O)c3C2=O)CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021154/BDB021154.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021154/BDB021154.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021154/BDB021154.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021154/BDB021154.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021154/BDB021154.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511668 IC50 56100 nM Low DOI: 10.7270/Q2G44TFM 2 source records