< Back to small molecule database

BDBM734000

E3L037056
Internal ID: BDB037056
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037056/BDB037056.sdf
Basic Properties
Compound ID
E3L037056
Internal ID
BDB037056
Molecular formula
C14H12N2O4
Molecular weight
272.260000
Exact mass
272.079707
XLogP
0.3338
TPSA
83.5500
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
Kd unknown 75000.00000000 nM
2 activity record(s) imported
InChIKey
MKQZOLSLJWYXOK-WRWORJQWSA-N
SMILES
C[C@H]1CC(=O)NC(=O)[C@@H]1N1C(=O)c2ccccc2C1=O
Aliases
BDBM734000 (preferred) 2-[(3R,4S)-4-methyl-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (source_name) BDBM734000 (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:BDBM734000 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM734000 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM734000 Open - 10.7270/Q2FN1BRK
PubChem CID101409923 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CC(=O)NC(=O)[C@@H]1N1C(=O)c2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037056/BDB037056.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037056/BDB037056.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037056/BDB037056.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037056/BDB037056.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037056/BDB037056.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM734000 Kd 75000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records