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BDBM50638690

E3L064743
Internal ID: BDB064743
Activity data available Local docking-ready structure
Dock with Q96FA3
Structure
/e3_file/ligand_db/generated/BDB064743/BDB064743.sdf
Basic Properties
Compound ID
E3L064743
Internal ID
BDB064743
Molecular formula
C23H19NO4
Molecular weight
373.408000
Exact mass
373.131408
XLogP
4.6257
TPSA
89.7900
HBA / HBD
4 / 4
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
Kd unknown 51500.00000000 nM
1 activity record(s) imported
InChIKey
BFVVSNRBZPGREJ-JMFBPXTISA-N
SMILES
O=C(/C=C/c1ccccc1)Nc1cc(O)ccc1/C=C/c1cc(O)cc(O)c1
Aliases
BDBM50638690 (preferred) (E)-N-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl]-3-phenylprop-2-enamide (source_name) BDBM50638690 (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:BDBM50638690 medium
; target=E3 ubiquitin-protein ligase pellino homolog 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50638690 Open - 10.7270/Q2Z60TP8 PMID: 38150964
PubChem CID177376066 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(/C=C/c1ccccc1)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/BDB064743/BDB064743.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064743/BDB064743.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064743/BDB064743.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064743/BDB064743.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064743/BDB064743.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:BDBM50638690 Kd 51500 nM Low DOI: 10.7270/Q2Z60TP8
PMID: 38150964 		1