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BDBM50081165

E3L045480
Internal ID: BDB045480
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB045480/BDB045480.sdf
Basic Properties
Compound ID
E3L045480
Internal ID
BDB045480
Molecular formula
C19H4N2O4
Molecular weight
324.251000
Exact mass
324.017107
XLogP
1.2778
TPSA
77.5900
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
25 / 2
Activity summary
IC50 unknown 8500.00000000 nM
1 activity record(s) imported
InChIKey
HWBQMPDOHHFBGJ-UHFFFAOYSA-N
SMILES
[C][C]([C])[C]N1C(=O)C(=[C]c2ccc([O])cc2)C(=O)N([C][C]([C])[C])C1=O
Aliases
BDBM50081165 (preferred) BDBM50081165 (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:BDBM50081165 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50081165 Open - 10.1021/jm5019687 PMID: 25730130
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C][C]([C])[C]N1C(=O)C(=[C]c2ccc([O])cc2)C(=O)N([C][C]([C])[C])C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045480/BDB045480.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045480/BDB045480.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045480/BDB045480.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045480/BDB045480.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045480/BDB045480.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50081165 IC50 8500 nM Low DOI: 10.1021/jm5019687
PMID: 25730130 		1