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BDBM511681

E3L021160
Internal ID: BDB021160
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB021160/BDB021160.sdf
Basic Properties
Compound ID
E3L021160
Internal ID
BDB021160
Molecular formula
C15H12N2O7
Molecular weight
332.268000
Exact mass
332.064451
XLogP
-0.4488
TPSA
130.0800
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 2130.00000000 nM
2 activity record(s) imported
InChIKey
ZVWIXIGBWIEDFO-UHFFFAOYSA-N
SMILES
O=C(O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM511681 (preferred) 2-{[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]oxy}acetic acid (source_name) BDBM511681 (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:BDBM511681 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511681 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511681 Open - 10.7270/Q2G44TFM
PubChem CID25015436 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021160/BDB021160.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021160/BDB021160.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021160/BDB021160.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021160/BDB021160.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021160/BDB021160.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511681 IC50 2130 nM Low DOI: 10.7270/Q2G44TFM 2 source records