< Back to small molecule database

BDBM534757

E3L023422
Internal ID: BDB023422
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB023422/BDB023422.sdf
Basic Properties
Compound ID
E3L023422
Internal ID
BDB023422
Molecular formula
C22H27BrN4O3
Molecular weight
475.387000
Exact mass
474.126653
XLogP
4.0637
TPSA
113.3200
HBA / HBD
4 / 4
Rotatable bonds
10
Heavy atoms / rings
30 / 2
Activity summary
IC50 unknown 71.00000000 nM
1 activity record(s) imported
InChIKey
PILQVLXEOYXKCX-UHFFFAOYSA-N
SMILES
CCC(=O)NC(CCCCC(=O)Nc1ccccc1N)C(=O)Nc1cccc(Br)c1
Aliases
BDBM534757 (preferred) N'-(2-aminophenyl)-N-(3-bromophenyl)-2-(propanoylamino)heptanediamide (source_name) BDBM534757 (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:BDBM534757 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534757 Open - 10.7270/Q232003K
PubChem CID139377787 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)NC(CCCCC(=O)Nc1ccccc1N)C(=O)Nc1cccc(Br)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023422/BDB023422.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023422/BDB023422.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023422/BDB023422.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023422/BDB023422.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023422/BDB023422.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM534757 IC50 71 nM High DOI: 10.7270/Q232003K 1