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BDBM50076432

E3L045374
Internal ID: BDB045374
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB045374/BDB045374.sdf
Basic Properties
Compound ID
E3L045374
Internal ID
BDB045374
Molecular formula
C19H15ClN4O3S
Molecular weight
414.874000
Exact mass
414.055339
XLogP
3.5579
TPSA
88.1800
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 2800.00000000 nM
1 activity record(s) imported
InChIKey
RXNZZGHMDZMJRB-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nnc(SC3CC(=O)N(c4ccc(Cl)cc4)C3=O)[nH]2)cc1
Aliases
BDBM50076432 (preferred) 1-(4-chlorophenyl)-3-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}pyrrolidine-2,5-dione (source_name) BDBM50076432 (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:BDBM50076432 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50076432 Open - 10.1021/jm5019093 PMID: 25634295
PubChem CID3801109 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nnc(SC3CC(=O)N(c4ccc(Cl)cc4)C3=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045374/BDB045374.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045374/BDB045374.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045374/BDB045374.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045374/BDB045374.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045374/BDB045374.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50076432 IC50 2800 nM Low DOI: 10.1021/jm5019093
PMID: 25634295 		1