E3Docker 2.0

BDBM50511793

E3L058493

Internal ID: BDB058493

Activity data available Local docking-ready structure

Dock with Q09472

Structure

/e3_file/ligand_db/generated/BDB058493/BDB058493.sdf

Basic Properties

Compound ID

E3L058493

Internal ID

BDB058493

Molecular formula

C29H37NOS

Molecular weight

447.688000

Exact mass

447.259586

XLogP

7.5093

TPSA

12.4700

HBA / HBD

3 / 0

Rotatable bonds

Heavy atoms / rings

32 / 4

Activity summary

IC50 > 10000.00000000 nM
1 activity record(s) imported

InChIKey

DLAUMLITMRVEID-UHFFFAOYSA-N

SMILES

CC(C)(C)c1ccc(-c2cc(CN3CCOCC3)sc2-c2ccc(C(C)(C)C)cc2)cc1

Aliases

BDBM50511793 (preferred) 4-((4,5-Bis(4-(tert-butyl)phenyl)thiophen-2-yl)methyl)morpholine (source_name) BDBM50511793 (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:BDBM50511793	medium ; target=Histone acetyltransferase p300

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50511793	Open	-	10.1021/acs.jmedchem.9b02164 PMID: 32314924
PubChem	CID155516765	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)(C)c1ccc(-c2cc(CN3CCOCC3)sc2-c2ccc(C(C)(C)C)cc2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058493/BDB058493.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058493/BDB058493.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058493/BDB058493.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058493/BDB058493.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058493/BDB058493.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50511793	IC50	>10000 nM	Low	DOI: 10.1021/acs.jmedchem.9b02164 PMID: 32314924	1