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BDBM534772

E3L023427
Internal ID: BDB023427
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB023427/BDB023427.sdf
Basic Properties
Compound ID
E3L023427
Internal ID
BDB023427
Molecular formula
C22H27BrN4O4
Molecular weight
491.386000
Exact mass
490.121567
XLogP
4.2836
TPSA
122.5500
HBA / HBD
5 / 4
Rotatable bonds
10
Heavy atoms / rings
31 / 2
Activity summary
IC50 unknown 380.00000000 nM
1 activity record(s) imported
InChIKey
QLLJCTOWYSNMOY-IBGZPJMESA-N
SMILES
CCOC(=O)N[C@@H](CCCCC(=O)Nc1ccccc1N)C(=O)Nc1cccc(Br)c1
Aliases
BDBM534772 (preferred) ethyl N-[(2S)-7-(2-aminoanilino)-1-(3-bromoanilino)-1,7-dioxoheptan-2-yl]carbamate (source_name) BDBM534772 (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:BDBM534772 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534772 Open - 10.7270/Q232003K
PubChem CID139377820 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)N[C@@H](CCCCC(=O)Nc1ccccc1N)C(=O)Nc1cccc(Br)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023427/BDB023427.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023427/BDB023427.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023427/BDB023427.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023427/BDB023427.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023427/BDB023427.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM534772 IC50 380 nM Moderate DOI: 10.7270/Q232003K 1