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BDBM50635921

E3L064552
Internal ID: BDB064552
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB064552/BDB064552.sdf
Basic Properties
Compound ID
E3L064552
Internal ID
BDB064552
Molecular formula
C20H18NO4S+
Molecular weight
368.434000
Exact mass
368.095105
XLogP
3.6459
TPSA
40.8000
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 10350.00000000 nM
1 activity record(s) imported
InChIKey
CQZACSHGKCZSLS-UHFFFAOYSA-N
SMILES
COc1ccc2cc3[n+](cc2c1OC)CCSc1cc2c(cc1-3)OCO2
Aliases
BDBM50635921 (preferred) 17,18-Dimethoxy-5,7-dioxa-11-thia-14-azoniapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(14),2,4(8),9,15,17,19,21-octaene (source_name) BDBM50635921 (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:BDBM50635921 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50635921 Open - 10.7270/Q28D01VV PMID: 38215590
PubChem CID177374329 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cc3[n+](cc2c1OC)CCSc1cc2c(cc1-3)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064552/BDB064552.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064552/BDB064552.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064552/BDB064552.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064552/BDB064552.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064552/BDB064552.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50635921 IC50 10350 nM Low DOI: 10.7270/Q28D01VV
PMID: 38215590 		1