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BDBM534753

E3L023421
Internal ID: BDB023421
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB023421/BDB023421.sdf
Basic Properties
Compound ID
E3L023421
Internal ID
BDB023421
Molecular formula
C22H28N4O4S
Molecular weight
444.557000
Exact mass
444.183126
XLogP
3.8529
TPSA
122.5500
HBA / HBD
6 / 4
Rotatable bonds
10
Heavy atoms / rings
31 / 2
Activity summary
IC50 < 150.00000000 nM
1 activity record(s) imported
InChIKey
DEJIMJVSLYSYRC-UHFFFAOYSA-N
SMILES
COC(=O)NC(CCCCC(=O)Nc1ccccc1N)C(=O)Nc1cccc(SC)c1
Aliases
BDBM534753 (preferred) methyl N-[7-(2-aminoanilino)-1-(3-methylsulfanylanilino)-1,7-dioxoheptan-2-yl]carbamate (source_name) BDBM534753 (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:BDBM534753 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534753 Open - 10.7270/Q232003K
PubChem CID139377866 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)NC(CCCCC(=O)Nc1ccccc1N)C(=O)Nc1cccc(SC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023421/BDB023421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023421/BDB023421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023421/BDB023421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023421/BDB023421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023421/BDB023421.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM534753 IC50 <150 nM Uncertain DOI: 10.7270/Q232003K 1