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Daphnetin

E3L048457
Internal ID: BDB048457
Activity data available Local docking-ready structure
Dock with Q96FA3
Structure
/e3_file/ligand_db/generated/BDB048457/BDB048457.sdf
Basic Properties
Compound ID
E3L048457
Internal ID
BDB048457
Molecular formula
C9H6O4
Molecular weight
178.143000
Exact mass
178.026609
XLogP
1.2042
TPSA
70.6700
HBA / HBD
4 / 2
Rotatable bonds
0
Heavy atoms / rings
13 / 2
Activity summary
Kd unknown 336000.00000000 nM
1 activity record(s) imported
InChIKey
ATEFPOUAMCWAQS-UHFFFAOYSA-N
SMILES
O=c1ccc2ccc(O)c(O)c2o1
Aliases
BDBM50206006 (preferred) Daphnetin (source_name) BDBM50206006 (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:BDBM50206006 medium
; target=E3 ubiquitin-protein ligase pellino homolog 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50206006 Open - 10.7270/Q2Z60TP8 PMID: 38150964
PubChem CID5280569 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1ccc2ccc(O)c(O)c2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048457/BDB048457.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048457/BDB048457.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048457/BDB048457.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048457/BDB048457.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048457/BDB048457.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:BDBM50206006 Kd 336000 nM Low DOI: 10.7270/Q2Z60TP8
PMID: 38150964 		1