< Back to small molecule database

BDBM575346

E3L028017
Internal ID: BDB028017
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028017/BDB028017.sdf
Basic Properties
Compound ID
E3L028017
Internal ID
BDB028017
Molecular formula
C15H17NO4
Molecular weight
275.304000
Exact mass
275.115758
XLogP
1.5841
TPSA
64.6300
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
Kd < 10000.00000000 nM
4 activity record(s) imported
InChIKey
ZRJQXIUCMSAEEB-UHFFFAOYSA-N
SMILES
CC1(C)Cc2cccc(OC3CCC(=O)NC3=O)c2O1
Aliases
BDBM575346 (preferred) 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperidine-2,6-dione (source_name) BDBM575346 (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:BDBM575346 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575346 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575346 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
PubChem CID146573714 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)Cc2cccc(OC3CCC(=O)NC3=O)c2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028017/BDB028017.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028017/BDB028017.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028017/BDB028017.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028017/BDB028017.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028017/BDB028017.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575346 Kd <10000 nM Uncertain DOI: 10.7270/Q20869F6 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575346 Kd <10000 nM Uncertain DOI: 10.7270/Q2H1357Z 2 source records