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BDBM50638679

E3L064732
Internal ID: BDB064732
Activity data available Local docking-ready structure
Dock with Q96FA3
Structure
/e3_file/ligand_db/generated/BDB064732/BDB064732.sdf
Basic Properties
Compound ID
E3L064732
Internal ID
BDB064732
Molecular formula
C18H14O3S
Molecular weight
310.374000
Exact mass
310.066365
XLogP
4.7023
TPSA
60.6900
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
Kd unknown 11900.00000000 nM
1 activity record(s) imported
InChIKey
VHWZULQJVNOBJE-OWOJBTEDSA-N
SMILES
Oc1cc(O)cc(/C=C/c2ccc(O)cc2-c2ccsc2)c1
Aliases
BDBM50638679 (preferred) 5-[(E)-2-(4-hydroxy-2-thiophen-3-ylphenyl)ethenyl]benzene-1,3-diol (source_name) BDBM50638679 (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:BDBM50638679 medium
; target=E3 ubiquitin-protein ligase pellino homolog 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50638679 Open - 10.7270/Q2Z60TP8 PMID: 38150964
PubChem CID177376055 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1cc(O)cc(/C=C/c2ccc(O)cc2-c2ccsc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064732/BDB064732.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064732/BDB064732.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064732/BDB064732.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064732/BDB064732.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064732/BDB064732.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:BDBM50638679 Kd 11900 nM Low DOI: 10.7270/Q2Z60TP8
PMID: 38150964 		1