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BDBM50467839

E3L057396
Internal ID: BDB057396
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB057396/BDB057396.sdf
Basic Properties
Compound ID
E3L057396
Internal ID
BDB057396
Molecular formula
C13H15N3O2S
Molecular weight
277.349000
Exact mass
277.088498
XLogP
0.8984
TPSA
54.3400
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 14000.00000000 nM
1 activity record(s) imported
InChIKey
AATVNHRFKKDHFE-UXBLZVDNSA-N
SMILES
Cc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)c(C)n1C
Aliases
BDBM50467839 (preferred) (5E)-1-methyl-2-thioxo-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylidene]dihydropyrimidine-4,6(1H,5H)-dione (source_name) BDBM50467839 (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:BDBM50467839 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50467839 Open - 10.1016/j.bmc.2018.07.048 PMID: 30297119
PubChem CID900269 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)c(C)n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057396/BDB057396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057396/BDB057396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057396/BDB057396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057396/BDB057396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057396/BDB057396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50467839 IC50 14000 nM Low DOI: 10.1016/j.bmc.2018.07.048
PMID: 30297119 		1