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BDBM50524839

E3L059151
Internal ID: BDB059151
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059151/BDB059151.sdf
Basic Properties
Compound ID
E3L059151
Internal ID
BDB059151
Molecular formula
C24H42N6O5
Molecular weight
494.637000
Exact mass
494.321668
XLogP
-0.5737
TPSA
159.1400
HBA / HBD
6 / 3
Rotatable bonds
11
Heavy atoms / rings
35 / 2
Activity summary
Kd unknown 530.00000000 nM
2 activity record(s) imported
InChIKey
FMTAQWMOLHFOLT-VJANTYMQSA-N
SMILES
CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCN([C@@H](CCC(N)=O)C(N)=O)C(=O)[C@@H]2C)C1=O
Aliases
BDBM50524839 (preferred) (S)-2-((S)-4-((S)-2-((S)-3-Isobutyl-2-oxopiperazin-1-yl)-4-methylpentanoyl)-3-methyl-2-oxopiperazin-1-yl)pentanediamide (source_name) BDBM50524839 (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:BDBM50524839 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50524839 Open - 10.1021/acs.jmedchem.8b01596; 10.1016/j.bmc.2019.01.042 PMID: 30682255; 30819620
PubChem CID71664643 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCN([C@@H](CCC(N)=O)C(N)=O)C(=O)[C@@H]2C)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059151/BDB059151.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059151/BDB059151.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059151/BDB059151.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059151/BDB059151.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059151/BDB059151.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50524839 Kd 530 nM Moderate DOI: 10.1021/acs.jmedchem.8b01596
PMID: 30682255 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50524839 Kd 530 nM Moderate DOI: 10.1016/j.bmc.2019.01.042
PMID: 30819620 		1