< Back to small molecule database

4-[4-(2,6-Dioxopiperidin-3-yl)oxyphenyl]benzonitrile

E3L028011
Internal ID: BDB028011
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028011/BDB028011.sdf
Basic Properties
Compound ID
E3L028011
Internal ID
BDB028011
Molecular formula
C18H14N2O3
Molecular weight
306.321000
Exact mass
306.100442
XLogP
2.4093
TPSA
79.1900
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
Kd < 10000.00000000 nM
4 activity record(s) imported
InChIKey
LIDBPNAFSSGCOB-UHFFFAOYSA-N
SMILES
N#Cc1ccc(-c2ccc(OC3CCC(=O)NC3=O)cc2)cc1
Aliases
BDBM575340 (preferred) 4-[4-(2,6-Dioxopiperidin-3-yl)oxyphenyl]benzonitrile (source_name) BDBM575340 (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:BDBM575340 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575340 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575340 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
PubChem CID146573391 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(-c2ccc(OC3CCC(=O)NC3=O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028011/BDB028011.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028011/BDB028011.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028011/BDB028011.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028011/BDB028011.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028011/BDB028011.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575340 Kd <10000 nM Uncertain DOI: 10.7270/Q2H1357Z 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575340 Kd <10000 nM Uncertain DOI: 10.7270/Q20869F6 2 source records