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BDBM511653

E3L021140
Internal ID: BDB021140
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB021140/BDB021140.sdf
Basic Properties
Compound ID
E3L021140
Internal ID
BDB021140
Molecular formula
C14H12N2O4
Molecular weight
272.260000
Exact mass
272.079707
XLogP
0.3962
TPSA
83.5500
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 147.00000000 nM
2 activity record(s) imported
InChIKey
PUEJOCVNXNAMGP-UHFFFAOYSA-N
SMILES
Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM511653 (preferred) 2-(2,6-Dioxopiperidin-3-yl)-4-methylisoindoline-1,3-dione (source_name) BDBM511653 (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:BDBM511653 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511653 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511653 Open - 10.7270/Q2G44TFM
PubChem CID9860285 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021140/BDB021140.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021140/BDB021140.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021140/BDB021140.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021140/BDB021140.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021140/BDB021140.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511653 IC50 147 nM Moderate DOI: 10.7270/Q2G44TFM 2 source records