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BDBM50515358

E3L058674
Internal ID: BDB058674
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058674/BDB058674.sdf
Basic Properties
Compound ID
E3L058674
Internal ID
BDB058674
Molecular formula
C21H20N4O6
Molecular weight
424.413000
Exact mass
424.138284
XLogP
3.2773
TPSA
142.2100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 9610.00000000 nM
1 activity record(s) imported
InChIKey
PNFBUUIWCMROEV-UHFFFAOYSA-N
SMILES
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1CC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-]
Aliases
BDBM50515358 (preferred) 4-[4-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid (source_name) BDBM50515358 (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:BDBM50515358 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515358 Open - 10.1016/j.ejmech.2019.07.026 PMID: 31306905
PubChem CID151484729 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1CC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058674/BDB058674.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058674/BDB058674.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058674/BDB058674.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058674/BDB058674.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058674/BDB058674.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50515358 IC50 9610 nM Low DOI: 10.1016/j.ejmech.2019.07.026
PMID: 31306905 		1