< Back to small molecule database

Palmatine

E3L051185
Internal ID: BDB051185
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB051185/BDB051185.sdf
Basic Properties
Compound ID
E3L051185
Internal ID
BDB051185
Molecular formula
C21H22NO4+
Molecular weight
352.410000
Exact mass
352.154335
XLogP
3.3848
TPSA
40.8000
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 1050.00000000 nM
2 activity record(s) imported
InChIKey
QUCQEUCGKKTEBI-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2
Aliases
BDBM50292332 (preferred) Palmatine (source_name) BDBM50292332 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50292332 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50292332 Open - 10.1016/j.ejmech.2020.112861; 10.7270/Q28D01VV PMID: 33045661; 38215590
PubChem CID19009 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051185/BDB051185.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051185/BDB051185.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051185/BDB051185.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051185/BDB051185.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051185/BDB051185.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50292332 IC50 1050 nM Low DOI: 10.1016/j.ejmech.2020.112861
PMID: 33045661 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50292332 IC50 1050 nM Low DOI: 10.7270/Q28D01VV
PMID: 38215590 		1