< Back to small molecule database

BDBM50638709

E3L064762
Internal ID: BDB064762
Activity data available Local docking-ready structure
Dock with Q96FA3
Structure
/e3_file/ligand_db/generated/BDB064762/BDB064762.sdf
Basic Properties
Compound ID
E3L064762
Internal ID
BDB064762
Molecular formula
C22H23NO4
Molecular weight
365.429000
Exact mass
365.162708
XLogP
3.9995
TPSA
81.0000
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
Kd unknown 26900.00000000 nM
1 activity record(s) imported
InChIKey
IAQHPXDCPGKVAX-KRHXFINASA-N
SMILES
O=C(/C=C/c1ccc(O)c(/C=C/c2cc(O)cc(O)c2)c1)N1CCCCC1
Aliases
BDBM50638709 (preferred) (E)-3-[3-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-4-hydroxyphenyl]-1-piperidin-1-ylprop-2-en-1-one (source_name) BDBM50638709 (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:BDBM50638709 medium
; target=E3 ubiquitin-protein ligase pellino homolog 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50638709 Open - 10.7270/Q2Z60TP8 PMID: 38150964
PubChem CID172459200 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(/C=C/c1ccc(O)c(/C=C/c2cc(O)cc(O)c2)c1)N1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064762/BDB064762.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064762/BDB064762.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064762/BDB064762.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064762/BDB064762.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064762/BDB064762.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:BDBM50638709 Kd 26900 nM Low DOI: 10.7270/Q2Z60TP8
PMID: 38150964 		1