< Back to small molecule database

BDBM50635928

E3L064559
Internal ID: BDB064559
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB064559/BDB064559.sdf
Basic Properties
Compound ID
E3L064559
Internal ID
BDB064559
Molecular formula
C16H15N2O2S+
Molecular weight
299.375000
Exact mass
299.084875
XLogP
2.5239
TPSA
33.5000
HBA / HBD
4 / 1
Rotatable bonds
0
Heavy atoms / rings
21 / 5
Activity summary
IC50 unknown 7000.00000000 nM
1 activity record(s) imported
InChIKey
ODKHPVAGVJGGCP-UHFFFAOYSA-N
SMILES
C1=CC2C=C3c4cc5c(cc4NCC[N+]3=CC2S1)OCO5
Aliases
BDBM50635928 (preferred) 5,7-Dioxa-17-thia-11-aza-14-azoniapentacyclo[12.7.0.02,10.04,8.016,20]henicosa-1(21),2,4(8),9,14,18-hexaene (source_name) BDBM50635928 (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:BDBM50635928 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50635928 Open - 10.7270/Q28D01VV PMID: 38215590
PubChem CID177374336 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C1=CC2C=C3c4cc5c(cc4NCC[N+]3=CC2S1)OCO5 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064559/BDB064559.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064559/BDB064559.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064559/BDB064559.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064559/BDB064559.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064559/BDB064559.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50635928 IC50 7000 nM Low DOI: 10.7270/Q28D01VV
PMID: 38215590 		1