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BDBM50638688

E3L064741
Internal ID: BDB064741
Activity data available Local docking-ready structure
Dock with Q96FA3
Structure
/e3_file/ligand_db/generated/BDB064741/BDB064741.sdf
Basic Properties
Compound ID
E3L064741
Internal ID
BDB064741
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 96300.00000000 nM
1 activity record(s) imported
InChIKey
APYLTCLRQGRYDG-NNMZAIBHSA-N
SMILES
O=C(/C=C/c1cc(O)ccc1/C=C/c1cc(O)cc(O)c1)N1CCCCC1
Aliases
BDBM50638688 (preferred) (E)-3-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl]-1-piperidin-1-ylprop-2-en-1-one (source_name) BDBM50638688 (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:BDBM50638688 medium
; target=E3 ubiquitin-protein ligase pellino homolog 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50638688 Open - 10.7270/Q2Z60TP8 PMID: 38150964
PubChem CID177376064 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(/C=C/c1cc(O)ccc1/C=C/c1cc(O)cc(O)c1)N1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064741/BDB064741.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064741/BDB064741.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064741/BDB064741.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064741/BDB064741.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064741/BDB064741.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:BDBM50638688 Kd 96300 nM Low DOI: 10.7270/Q2Z60TP8
PMID: 38150964 		1