E3Docker 2.0

swinhoeisterol A

E3L054221

Internal ID: BDB054221

Activity data available Local docking-ready structure

Dock with Q09472

Structure

/e3_file/ligand_db/generated/BDB054221/BDB054221.sdf

Basic Properties

Compound ID

E3L054221

Internal ID

BDB054221

Molecular formula

C29H46O2

Molecular weight

426.685000

Exact mass

426.349781

XLogP

7.1239

TPSA

37.3000

HBA / HBD

2 / 1

Rotatable bonds

Heavy atoms / rings

31 / 4

Activity summary

IC50 unknown 3300.00000000 nM
1 activity record(s) imported

InChIKey

QKIDAKSZXWINRJ-ZGQXDLOVSA-N

SMILES

C=C1[C@@H](O)CC[C@]2(C)C3=C4[C@@H](C[C@@H]12)C(=O)CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]4(C)CC3

Aliases

BDBM50366333 (preferred) swinhoeisterol A (source_name) BDBM50366333 (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:BDBM50366333	medium ; target=Histone acetyltransferase p300

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50366333	Open	-	10.1021/acs.jnatprod.8b00281 PMID: 29989811
PubChem	CID102127780	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C=C1[C@@H](O)CC[C@]2(C)C3=C4[C@@H](C[C@@H]12)C(=O)CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]4(C)CC3	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054221/BDB054221.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054221/BDB054221.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054221/BDB054221.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054221/BDB054221.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054221/BDB054221.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50366333	IC50	3300 nM	Low	DOI: 10.1021/acs.jnatprod.8b00281 PMID: 29989811	1