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BDBM534761

E3L023424
Internal ID: BDB023424
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB023424/BDB023424.sdf
Basic Properties
Compound ID
E3L023424
Internal ID
BDB023424
Molecular formula
C25H26BrN5O3
Molecular weight
524.419000
Exact mass
523.121902
XLogP
4.3625
TPSA
126.2100
HBA / HBD
5 / 4
Rotatable bonds
10
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 1080.00000000 nM
1 activity record(s) imported
InChIKey
PMQZMMHFCYYJBT-UHFFFAOYSA-N
SMILES
Nc1ccccc1NC(=O)CCCCC(NC(=O)c1cccnc1)C(=O)Nc1cccc(Br)c1
Aliases
BDBM534761 (preferred) N'-(2-aminophenyl)-N-(3-bromophenyl)-2-(pyridine-3-carbonylamino)heptanediamide (source_name) BDBM534761 (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:BDBM534761 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534761 Open - 10.7270/Q232003K
PubChem CID139377811 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccccc1NC(=O)CCCCC(NC(=O)c1cccnc1)C(=O)Nc1cccc(Br)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023424/BDB023424.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023424/BDB023424.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023424/BDB023424.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023424/BDB023424.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023424/BDB023424.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM534761 IC50 1080 nM Low DOI: 10.7270/Q232003K 1