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BDBM50528242

E3L059434

Internal ID: BDB059434

Activity data available Local docking-ready structure

Dock with Q09472

Structure

/e3_file/ligand_db/generated/BDB059434/BDB059434.sdf

Basic Properties

Compound ID

E3L059434

Internal ID

BDB059434

Molecular formula

C40H5O8S2

Molecular weight

677.606000

Exact mass

676.942584

XLogP

1.3641

TPSA

128.7200

HBA / HBD

8 / 0

Rotatable bonds

Heavy atoms / rings

50 / 4

Activity summary

IC50 unknown 5000.00000000 nM
1 activity record(s) imported

InChIKey

JHQJRUZNWUEQKF-HORMTTTCSA-N

SMILES

[C]C([C])=[C][C][C@H]1[C][C@@]23[C][C@@H]([C][C]=C([C])[C])C([C])([C])[C@@]([C][C]=C([C])[C])(C(=O)C(C(=O)c4ccc(S([C])(=O)=O)c(S([C])(=O)=O)c4)=C2OC1([C])[C])C3=O

Aliases

BDBM50528242 (preferred) BDBM50528242 (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:BDBM50528242	medium ; target=Histone acetyltransferase p300

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50528242	Open	-	10.1016/j.ejmech.2019.05.078 PMID: 31195169

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	[C]C([C])=[C][C][C@H]1[C][C@@]23[C][C@@H]([C][C]=C([C])[C])C([C])([C])[C@@]([C][C]=C([C])[C])(C(=O)C(C(=O)c4ccc(S([C])(=O)=O)c(S([C])(=O)=O)c4)=C2OC1([C])[C])C3=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059434/BDB059434.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059434/BDB059434.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059434/BDB059434.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059434/BDB059434.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059434/BDB059434.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50528242	IC50	5000 nM	Low	DOI: 10.1016/j.ejmech.2019.05.078 PMID: 31195169	1