< Back to small molecule database

BDBM50622013

E3L063563
Internal ID: BDB063563
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB063563/BDB063563.sdf
Basic Properties
Compound ID
E3L063563
Internal ID
BDB063563
Molecular formula
C16H12N2O4
Molecular weight
296.282000
Exact mass
296.079707
XLogP
2.7839
TPSA
83.1100
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 6300.00000000 nM
1 activity record(s) imported
InChIKey
MVPIRFIRHBPBTQ-ZROIWOOFSA-N
SMILES
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccco1
Aliases
BDBM50622013 (preferred) 4-[(4Z)-4-[(Furan-2-YL)methylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-YL]benzoic acid (source_name) BDBM50622013 (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:BDBM50622013 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622013 Open - 10.1021/acs.jmedchem.2c01937 PMID: 37155735
PubChem CID5343927 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\c1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063563/BDB063563.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063563/BDB063563.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063563/BDB063563.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063563/BDB063563.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063563/BDB063563.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50622013 IC50 6300 nM Low DOI: 10.1021/acs.jmedchem.2c01937
PMID: 37155735 		1