< Back to small molecule database

BDBM50624748

E3L063670
Internal ID: BDB063670
Activity data available Local docking-ready structure
Dock with Q96FA3
Structure
/e3_file/ligand_db/generated/BDB063670/BDB063670.sdf
Basic Properties
Compound ID
E3L063670
Internal ID
BDB063670
Molecular formula
C18H14O4
Molecular weight
294.306000
Exact mass
294.089209
XLogP
4.2338
TPSA
73.8300
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
Kd unknown 113500.00000000 nM
1 activity record(s) imported
InChIKey
RQYRGOGJQLBVAY-OWOJBTEDSA-N
SMILES
Oc1cc(O)cc(/C=C/c2cc(-c3ccoc3)ccc2O)c1
Aliases
BDBM50624748 (preferred) 5-[(E)-2-[5-(furan-3-yl)-2-hydroxyphenyl]ethenyl]benzene-1,3-diol (source_name) BDBM50624748 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96FA3 PELI1;PRISM
E3 ubiquitin-protein ligase pellino homolog 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50624748 medium
; target=E3 ubiquitin-protein ligase pellino homolog 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50624748 Open - 10.7270/Q2Z60TP8 PMID: 38150964
PubChem CID172465979 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1cc(O)cc(/C=C/c2cc(-c3ccoc3)ccc2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063670/BDB063670.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063670/BDB063670.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063670/BDB063670.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063670/BDB063670.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063670/BDB063670.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase pellino homolog 1
Q96FA3
E3 ligase component 		BindingDB:BDBM50624748 Kd 113500 nM Low DOI: 10.7270/Q2Z60TP8
PMID: 38150964 		1