< Back to small molecule database

BDBM733940

E3L037002
Internal ID: BDB037002
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037002/BDB037002.sdf
Basic Properties
Compound ID
E3L037002
Internal ID
BDB037002
Molecular formula
C16H18N4O4
Molecular weight
330.344000
Exact mass
330.132805
XLogP
-0.1515
TPSA
121.6000
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
GLENDMWZMABWHU-UHFFFAOYSA-N
SMILES
NCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM733940 (preferred) 4-((3-Aminopropyl)amino)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione (source_name) BDBM733940 (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:BDBM733940 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733940 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733940 Open - 10.7270/Q2FN1BRK
PubChem CID131999668 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037002/BDB037002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037002/BDB037002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037002/BDB037002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037002/BDB037002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037002/BDB037002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733940 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records