E3Docker 2.0

BDBM50511821

E3L058521

Internal ID: BDB058521

Activity data available Local docking-ready structure

Dock with Q09472

Structure

/e3_file/ligand_db/generated/BDB058521/BDB058521.sdf

Basic Properties

Compound ID

E3L058521

Internal ID

BDB058521

Molecular formula

C28H38N2S

Molecular weight

434.693000

Exact mass

434.275570

XLogP

7.1155

TPSA

38.0500

HBA / HBD

3 / 2

Rotatable bonds

Heavy atoms / rings

31 / 3

Activity summary

IC50 unknown 3000.00000000 nM
1 activity record(s) imported

InChIKey

QVVXIWDKFSKVRG-UHFFFAOYSA-N

SMILES

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

Aliases

BDBM50511821 (preferred) N1-((4,5-Bis(4-(tert-butyl)phenyl)thiophen-2-yl)methyl)propane-1,3-diamine (source_name) BDBM50511821 (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:BDBM50511821	medium ; target=Histone acetyltransferase p300

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50511821	Open	-	10.1021/acs.jmedchem.9b02164 PMID: 32314924
PubChem	CID155540976	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)(C)c1ccc(-c2cc(CNCCCN)sc2-c2ccc(C(C)(C)C)cc2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058521/BDB058521.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058521/BDB058521.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058521/BDB058521.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058521/BDB058521.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058521/BDB058521.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50511821	IC50	3000 nM	Low	DOI: 10.1021/acs.jmedchem.9b02164 PMID: 32314924	1