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BDBM511682

E3L021161
Internal ID: BDB021161
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB021161/BDB021161.sdf
Basic Properties
Compound ID
E3L021161
Internal ID
BDB021161
Molecular formula
C16H14N2O7
Molecular weight
346.295000
Exact mass
346.080101
XLogP
-0.3604
TPSA
119.0800
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 1120.00000000 nM
2 activity record(s) imported
InChIKey
MGBMABBHWDSLMD-UHFFFAOYSA-N
SMILES
COC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM511682 (preferred) Methyl 2-[2-(2,6-dioxo-3-piperidyl)-1,3-dioxo-isoindolin-4-yl]oxyacetate (source_name) BDBM511682 (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:BDBM511682 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511682 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511682 Open - 10.7270/Q2G44TFM
PubChem CID25015434 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=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/BDB021161/BDB021161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021161/BDB021161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021161/BDB021161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021161/BDB021161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021161/BDB021161.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511682 IC50 1120 nM Low DOI: 10.7270/Q2G44TFM 2 source records