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BDBM475142

E3L020229
Internal ID: BDB020229
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB020229/BDB020229.sdf
Basic Properties
Compound ID
E3L020229
Internal ID
BDB020229
Molecular formula
C18H22N2O4
Molecular weight
330.384000
Exact mass
330.157957
XLogP
2.4575
TPSA
75.7100
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
24 / 3
Activity summary
Kd unknown 30000.00000000 nM
2 activity record(s) imported
InChIKey
CVECFSMRZCNOJU-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1Cc2ccc(C3CCC(=O)NC3=O)cc2C1
Aliases
BDBM475142 (preferred) Tert-butyl 5-(2,6-dioxopiperidin-3-yl)isoindoline-2-carboxylate (source_name) BDBM475142 (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:BDBM475142 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM475142 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM475142 Open - 10.7270/Q2P84FZ1
PubChem CID132117535 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1Cc2ccc(C3CCC(=O)NC3=O)cc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020229/BDB020229.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020229/BDB020229.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020229/BDB020229.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020229/BDB020229.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020229/BDB020229.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM475142 Kd 30000 nM Low DOI: 10.7270/Q2P84FZ1 2 source records