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BDBM50515353

E3L058669
Internal ID: BDB058669
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058669/BDB058669.sdf
Basic Properties
Compound ID
E3L058669
Internal ID
BDB058669
Molecular formula
C24H19N3O5S
Molecular weight
461.499000
Exact mass
461.104542
XLogP
5.4444
TPSA
113.1100
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 230.00000000 nM
1 activity record(s) imported
InChIKey
MDCNRZKGLHRCHQ-UNOMPAQXSA-N
SMILES
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])s1
Aliases
BDBM50515353 (preferred) 4-[(4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)thiophen-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (source_name) BDBM50515353 (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:BDBM50515353 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515353 Open - 10.1016/j.ejmech.2019.07.026 PMID: 31306905
PubChem CID155520793 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\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058669/BDB058669.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058669/BDB058669.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058669/BDB058669.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058669/BDB058669.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058669/BDB058669.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50515353 IC50 230 nM Moderate DOI: 10.1016/j.ejmech.2019.07.026
PMID: 31306905 		1