< Back to small molecule database

BDBM50467834

E3L057392
Internal ID: BDB057392
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB057392/BDB057392.sdf
Basic Properties
Compound ID
E3L057392
Internal ID
BDB057392
Molecular formula
C14H15N3O4S
Molecular weight
321.358000
Exact mass
321.078327
XLogP
0.3727
TPSA
75.0200
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
QJKCVHKUCLLFAA-CSKARUKUSA-N
SMILES
CN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)C(=O)NC1=S
Aliases
BDBM50467834 (preferred) (5E)-1-methyl-5-{[5-(morpholin-4-yl)furan-2-yl]methylidene}-2-thioxodihydropyrimidine-4,6(1H,5H)-dione (source_name) BDBM50467834 (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:BDBM50467834 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50467834 Open - 10.1016/j.bmc.2018.07.048 PMID: 30297119
PubChem CID7333990 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)C(=O)NC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057392/BDB057392.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057392/BDB057392.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057392/BDB057392.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057392/BDB057392.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057392/BDB057392.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50467834 IC50 >50000 nM Low DOI: 10.1016/j.bmc.2018.07.048
PMID: 30297119 		1