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BDBM50528247

E3L059439
Internal ID: BDB059439
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059439/BDB059439.sdf
Basic Properties
Compound ID
E3L059439
Internal ID
BDB059439
Molecular formula
C18O4
Molecular weight
280.194000
Exact mass
279.979658
XLogP
0.2750
TPSA
73.9400
HBA / HBD
2 / 0
Rotatable bonds
15
Heavy atoms / rings
22 / 0
Activity summary
IC50 unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
KIPPFETWNRDQAN-UHFFFAOYSA-N
SMILES
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=C(C([O])=O)C([O])=O
Aliases
BDBM50528247 (preferred) BDBM50528247 (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:BDBM50528247 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50528247 Open - 10.1016/j.ejmech.2019.05.078 PMID: 31195169
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=C(C([O])=O)C([O])=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059439/BDB059439.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059439/BDB059439.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059439/BDB059439.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059439/BDB059439.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059439/BDB059439.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50528247 IC50 1100 nM Low DOI: 10.1016/j.ejmech.2019.05.078
PMID: 31195169 		1