< Back to small molecule database

BDBM50638689

E3L064742
Internal ID: BDB064742
Activity data available Local docking-ready structure
Dock with Q96FA3
Structure
/e3_file/ligand_db/generated/BDB064742/BDB064742.sdf
Basic Properties
Compound ID
E3L064742
Internal ID
BDB064742
Molecular formula
C18H17NO4
Molecular weight
311.337000
Exact mass
311.115758
XLogP
3.4884
TPSA
89.7900
HBA / HBD
4 / 4
Rotatable bonds
4
Heavy atoms / rings
23 / 2
Activity summary
Kd unknown 86900.00000000 nM
1 activity record(s) imported
InChIKey
PHCOUNBLHGWXQK-MQQKCMAXSA-N
SMILES
C/C=C/C(=O)Nc1cc(O)ccc1/C=C/c1cc(O)cc(O)c1
Aliases
BDBM50638689 (preferred) (E)-N-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl]but-2-enamide (source_name) BDBM50638689 (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:BDBM50638689 medium
; target=E3 ubiquitin-protein ligase pellino homolog 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50638689 Open - 10.7270/Q2Z60TP8 PMID: 38150964
PubChem CID177376065 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C=C/C(=O)Nc1cc(O)ccc1/C=C/c1cc(O)cc(O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064742/BDB064742.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064742/BDB064742.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064742/BDB064742.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064742/BDB064742.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064742/BDB064742.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:BDBM50638689 Kd 86900 nM Low DOI: 10.7270/Q2Z60TP8
PMID: 38150964 		1