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BDBM534797

E3L023430
Internal ID: BDB023430
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB023430/BDB023430.sdf
Basic Properties
Compound ID
E3L023430
Internal ID
BDB023430
Molecular formula
C26H37N5O6
Molecular weight
515.611000
Exact mass
515.274384
XLogP
2.8817
TPSA
140.7700
HBA / HBD
8 / 3
Rotatable bonds
16
Heavy atoms / rings
37 / 2
Activity summary
IC50 unknown 20000.00000000 nM
1 activity record(s) imported
InChIKey
YDDVJSUQAICRIP-UHFFFAOYSA-N
SMILES
CCOC(=O)NC(CCCCC(=O)NCc1cncc(OCC)c1)C(=O)NCc1cncc(OCC)c1
Aliases
BDBM534797 (preferred) ethyl N-[1,7-bis[(5-ethoxy-3-pyridinyl)methylamino]-1,7-dioxoheptan-2-yl]carbamate (source_name) BDBM534797 (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:BDBM534797 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534797 Open - 10.7270/Q232003K
PubChem CID139377838 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)NC(CCCCC(=O)NCc1cncc(OCC)c1)C(=O)NCc1cncc(OCC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023430/BDB023430.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023430/BDB023430.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023430/BDB023430.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023430/BDB023430.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023430/BDB023430.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM534797 IC50 20000 nM Low DOI: 10.7270/Q232003K 1