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BDBM50638696

E3L064749
Internal ID: BDB064749
Activity data available Local docking-ready structure
Dock with Q96FA3
Structure
/e3_file/ligand_db/generated/BDB064749/BDB064749.sdf
Basic Properties
Compound ID
E3L064749
Internal ID
BDB064749
Molecular formula
C20H15NO5
Molecular weight
349.342000
Exact mass
349.095023
XLogP
4.5490
TPSA
103.8300
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
Kd unknown 89100.00000000 nM
1 activity record(s) imported
InChIKey
MNKQPRVYHVDAAN-SNAWJCMRSA-N
SMILES
O=[N+]([O-])c1cccc(-c2cc(/C=C/c3cc(O)cc(O)c3)ccc2O)c1
Aliases
BDBM50638696 (preferred) 5-[(E)-2-[4-hydroxy-3-(3-nitrophenyl)phenyl]ethenyl]benzene-1,3-diol (source_name) BDBM50638696 (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:BDBM50638696 medium
; target=E3 ubiquitin-protein ligase pellino homolog 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50638696 Open - 10.7270/Q2Z60TP8 PMID: 38150964
PubChem CID172439517 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=[N+]([O-])c1cccc(-c2cc(/C=C/c3cc(O)cc(O)c3)ccc2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064749/BDB064749.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064749/BDB064749.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064749/BDB064749.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064749/BDB064749.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064749/BDB064749.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:BDBM50638696 Kd 89100 nM Low DOI: 10.7270/Q2Z60TP8
PMID: 38150964 		1