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BDBM50453820

E3L056859
Internal ID: BDB056859
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB056859/BDB056859.sdf
Basic Properties
Compound ID
E3L056859
Internal ID
BDB056859
Molecular formula
C24H19N3O6
Molecular weight
445.431000
Exact mass
445.127385
XLogP
4.9759
TPSA
126.2500
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
Ki unknown 400.00000000 nM
1 activity record(s) imported
InChIKey
HEKJYZZSCQBJGB-UHFFFAOYSA-N
SMILES
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=Cc1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
Aliases
BDBM50453820 (preferred) 4-(4-((5-(4,5-Dimethyl-2-nitrophenyl)-2-furanyl)methylene)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzoic acid (source_name) BDBM50453820 (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:BDBM50453820 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50453820 Open - 10.1021/acs.jmedchem.6b01817 PMID: 28505447
PubChem CID2871948 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)C1=Cc1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056859/BDB056859.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056859/BDB056859.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056859/BDB056859.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056859/BDB056859.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056859/BDB056859.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50453820 Ki 400 nM Moderate DOI: 10.1021/acs.jmedchem.6b01817
PMID: 28505447 		1