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BDBM50622014

E3L063564
Internal ID: BDB063564
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB063564/BDB063564.sdf
Basic Properties
Compound ID
E3L063564
Internal ID
BDB063564
Molecular formula
C16H12N2O3S
Molecular weight
312.350000
Exact mass
312.056863
XLogP
3.2524
TPSA
69.9700
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 26500.00000000 nM
1 activity record(s) imported
InChIKey
PUKRTSOVAYQRPV-ZROIWOOFSA-N
SMILES
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1cccs1
Aliases
BDBM50622014 (preferred) 4-[3-Methyl-5-oxo-4-(2-thienylmethylene)-1,2-diazolinyl]benzoic acid (source_name) BDBM50622014 (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:BDBM50622014 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622014 Open - 10.1021/acs.jmedchem.2c01937 PMID: 37155735
PubChem CID5343991 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\c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063564/BDB063564.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063564/BDB063564.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063564/BDB063564.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063564/BDB063564.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063564/BDB063564.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50622014 IC50 26500 nM Low DOI: 10.1021/acs.jmedchem.2c01937
PMID: 37155735 		1