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Oligooxopoerazine-23-L(Nle)AQ

E3L059799
Internal ID: BDB059799
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059799/BDB059799.sdf
Basic Properties
Compound ID
E3L059799
Internal ID
BDB059799
Molecular formula
C24H42N6O5
Molecular weight
494.637000
Exact mass
494.321668
XLogP
-0.4296
TPSA
159.1400
HBA / HBD
6 / 3
Rotatable bonds
12
Heavy atoms / rings
35 / 2
Activity summary
Kd unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
WRTHYDNQBKGXRB-VJANTYMQSA-N
SMILES
CCCC[C@@H](C(=O)N1CCN([C@@H](CCC(N)=O)C(N)=O)C(=O)[C@@H]1C)N1CCN[C@@H](CC(C)C)C1=O
Aliases
BDBM50537294 (preferred) Oligooxopoerazine-23-L(Nle)AQ (source_name) BDBM50537294 (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:BDBM50537294 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50537294 Open - 10.1016/j.bmc.2019.01.042 PMID: 30819620
PubChem CID86302292 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@@H](C(=O)N1CCN([C@@H](CCC(N)=O)C(N)=O)C(=O)[C@@H]1C)N1CCN[C@@H](CC(C)C)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059799/BDB059799.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059799/BDB059799.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059799/BDB059799.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059799/BDB059799.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059799/BDB059799.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50537294 Kd 30000 nM Low DOI: 10.1016/j.bmc.2019.01.042
PMID: 30819620 		1