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BDBM50635927

E3L064558
Internal ID: BDB064558
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB064558/BDB064558.sdf
Basic Properties
Compound ID
E3L064558
Internal ID
BDB064558
Molecular formula
C16H14NO3S+
Molecular weight
300.359000
Exact mass
300.068891
XLogP
2.4908
TPSA
30.7000
HBA / HBD
4 / 0
Rotatable bonds
0
Heavy atoms / rings
21 / 5
Activity summary
IC50 unknown 9310.00000000 nM
1 activity record(s) imported
InChIKey
LBQFRYWWMMUZKY-UHFFFAOYSA-N
SMILES
C1=CC2C=C3c4cc5c(cc4OCC[N+]3=CC2S1)OCO5
Aliases
BDBM50635927 (preferred) 5,7,11-Trioxa-17-thia-14-azoniapentacyclo[12.7.0.02,10.04,8.016,20]henicosa-1(21),2,4(8),9,14,18-hexaene (source_name) BDBM50635927 (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:BDBM50635927 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50635927 Open - 10.7270/Q28D01VV PMID: 38215590
PubChem CID177374335 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C1=CC2C=C3c4cc5c(cc4OCC[N+]3=CC2S1)OCO5 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064558/BDB064558.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064558/BDB064558.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064558/BDB064558.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064558/BDB064558.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064558/BDB064558.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50635927 IC50 9310 nM Low DOI: 10.7270/Q28D01VV
PMID: 38215590 		1