E3Docker 2.0

Venenatine

E3L060634

Internal ID: BDB060634

Activity data available Local docking-ready structure

Dock with Q09472

Structure

/e3_file/ligand_db/generated/BDB060634/BDB060634.sdf

Basic Properties

Compound ID

E3L060634

Internal ID

BDB060634

Molecular formula

C22H28N2O4

Molecular weight

384.476000

Exact mass

384.204907

XLogP

2.6557

TPSA

74.7900

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

28 / 5

Activity summary

IC50 unknown 580.00000000 nM
1 activity record(s) imported

InChIKey

WMMZYEBFJWWUJX-YCSGKXEJSA-N

SMILES

COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cccc(OC)c5c4CCN3C[C@H]2CC[C@H]1O

Aliases

BDBM50562136 (preferred) Venenatine (source_name) BDBM50562136 (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:BDBM50562136	medium ; target=Histone acetyltransferase p300

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50562136	Open	-	10.1016/j.ejmech.2020.112861 PMID: 33045661
PubChem	CID73061	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cccc(OC)c5c4CCN3C[C@H]2CC[C@H]1O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060634/BDB060634.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060634/BDB060634.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060634/BDB060634.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060634/BDB060634.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060634/BDB060634.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50562136	IC50	580 nM	Moderate	DOI: 10.1016/j.ejmech.2020.112861 PMID: 33045661	1