< Back to small molecule database

BDBM50635929

E3L064560
Internal ID: BDB064560
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB064560/BDB064560.sdf
Basic Properties
Compound ID
E3L064560
Internal ID
BDB064560
Molecular formula
C17H16NO2S+
Molecular weight
298.387000
Exact mass
298.089626
XLogP
3.4291
TPSA
22.3400
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
21 / 4
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
NPGDESUNTOHNIT-UHFFFAOYSA-N
SMILES
COc1ccc2cc3[n+](cc2c1OC)CCc1ccsc1-3
Aliases
BDBM50635929 (preferred) 4,5-Dimethoxy-12-thia-1-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaene (source_name) BDBM50635929 (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:BDBM50635929 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50635929 Open - 10.7270/Q28D01VV PMID: 38215590
PubChem CID177374337 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cc3[n+](cc2c1OC)CCc1ccsc1-3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064560/BDB064560.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064560/BDB064560.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064560/BDB064560.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064560/BDB064560.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064560/BDB064560.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50635929 IC50 >20000 nM Low DOI: 10.7270/Q28D01VV
PMID: 38215590 		1