< Back to small molecule database

BDBM50400735

E3L055069
Internal ID: BDB055069
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB055069/BDB055069.sdf
Basic Properties
Compound ID
E3L055069
Internal ID
BDB055069
Molecular formula
C14H11N3O2S
Molecular weight
285.328000
Exact mass
285.057198
XLogP
1.4244
TPSA
65.2000
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
JAEFLVKCBWNJSP-UXBLZVDNSA-N
SMILES
CN1C(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)NC1=S
Aliases
BDBM50400735 (preferred) BDBM50400735 (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:BDBM50400735 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50400735 Open - 10.1016/j.bmc.2018.07.048 PMID: 30297119
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)NC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055069/BDB055069.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055069/BDB055069.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055069/BDB055069.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055069/BDB055069.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055069/BDB055069.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50400735 IC50 >50000 nM Low DOI: 10.1016/j.bmc.2018.07.048
PMID: 30297119 		1