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BDBM50081170

E3L045485
Internal ID: BDB045485
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB045485/BDB045485.sdf
Basic Properties
Compound ID
E3L045485
Internal ID
BDB045485
Molecular formula
C26H23N3O6
Molecular weight
473.485000
Exact mass
473.158685
XLogP
4.9852
TPSA
126.2500
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 1600.00000000 nM
1 activity record(s) imported
InChIKey
AYQYIBVVCJFCAE-KSEXSDGBSA-N
SMILES
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\Cc1ccc(Cc2cc(C)c(C)cc2[N+](=O)[O-])o1
Aliases
BDBM50081170 (preferred) 4-[(4Z)-4-[2-[5-[(4,5-dimethyl-2-nitrophenyl)methyl]furan-2-yl]ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (source_name) BDBM50081170 (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:BDBM50081170 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50081170 Open - 10.1021/jm5019687 PMID: 25730130
PubChem CID118735320 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=C\Cc1ccc(Cc2cc(C)c(C)cc2[N+](=O)[O-])o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045485/BDB045485.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045485/BDB045485.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045485/BDB045485.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045485/BDB045485.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045485/BDB045485.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50081170 IC50 1600 nM Low DOI: 10.1021/jm5019687
PMID: 25730130 		1