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BDBM534751

E3L023420
Internal ID: BDB023420
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB023420/BDB023420.sdf
Basic Properties
Compound ID
E3L023420
Internal ID
BDB023420
Molecular formula
C25H32N4O5
Molecular weight
468.554000
Exact mass
468.237270
XLogP
4.0623
TPSA
131.7800
HBA / HBD
6 / 4
Rotatable bonds
12
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 440.00000000 nM
1 activity record(s) imported
InChIKey
SJFBOJTZIUBOCM-UHFFFAOYSA-N
SMILES
CCOC(=O)NC(CCCCC(=O)Nc1ccccc1N)C(=O)Nc1cccc(OC2CC2)c1
Aliases
BDBM534751 (preferred) ethyl N-[7-(2-aminoanilino)-1-(3-cyclopropyloxyanilino)-1,7-dioxoheptan-2-yl]carbamate (source_name) BDBM534751 (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:BDBM534751 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534751 Open - 10.7270/Q232003K
PubChem CID139377829 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)NC(CCCCC(=O)Nc1ccccc1N)C(=O)Nc1cccc(OC2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023420/BDB023420.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023420/BDB023420.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023420/BDB023420.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023420/BDB023420.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023420/BDB023420.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM534751 IC50 440 nM Moderate DOI: 10.7270/Q232003K 1