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BDBM50467838

E3L057395
Internal ID: BDB057395
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB057395/BDB057395.sdf
Basic Properties
Compound ID
E3L057395
Internal ID
BDB057395
Molecular formula
C11H9N3O2S
Molecular weight
247.279000
Exact mass
247.041548
XLogP
0.3381
TPSA
62.3000
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
17 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FDLONFROCMKCSX-SOFGYWHQSA-N
SMILES
CN1C(=O)/C(=C/c2ccncc2)C(=O)NC1=S
Aliases
BDBM50467838 (preferred) (5E)-1-methyl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (source_name) BDBM50467838 (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:BDBM50467838 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50467838 Open - 10.1016/j.bmc.2018.07.048 PMID: 30297119
PubChem CID145987968 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)/C(=C/c2ccncc2)C(=O)NC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057395/BDB057395.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057395/BDB057395.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057395/BDB057395.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057395/BDB057395.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057395/BDB057395.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50467838 IC50 >50000 nM Low DOI: 10.1016/j.bmc.2018.07.048
PMID: 30297119 		1