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BDBM50622018

E3L063565
Internal ID: BDB063565
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB063565/BDB063565.sdf
Basic Properties
Compound ID
E3L063565
Internal ID
BDB063565
Molecular formula
C15H12N4O3
Molecular weight
296.286000
Exact mass
296.090940
XLogP
1.9140
TPSA
98.6500
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 29200.00000000 nM
1 activity record(s) imported
InChIKey
BUBZNIIVLDDSLY-MLPAPPSSSA-N
SMILES
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1c[nH]cn1
Aliases
BDBM50622018 (preferred) BDBM50622018 (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:BDBM50622018 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622018 Open - 10.1021/acs.jmedchem.2c01937 PMID: 37155735
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\c1c[nH]cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063565/BDB063565.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063565/BDB063565.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063565/BDB063565.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063565/BDB063565.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063565/BDB063565.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50622018 IC50 29200 nM Low DOI: 10.1021/acs.jmedchem.2c01937
PMID: 37155735 		1