E3Docker 2.0

BDBM50377962

E3L054455

Internal ID: BDB054455

Activity data available Local docking-ready structure

Dock with Q09472

Structure

/e3_file/ligand_db/generated/BDB054455/BDB054455.sdf

Basic Properties

Compound ID

E3L054455

Internal ID

BDB054455

Molecular formula

C38H5O6

Molecular weight

557.452000

Exact mass

557.008613

XLogP

3.0131

TPSA

100.2400

HBA / HBD

4 / 0

Rotatable bonds

Heavy atoms / rings

44 / 4

Activity summary

Kd unknown 1100.00000000 nM
3 activity record(s) imported

InChIKey

QMJWRQJZTHMQOL-LPSZMIQCSA-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([O])c([O])c4)=C2OC1([C])[C])C3=O

Aliases

BDBM50377962 (preferred) BDBM50377962 (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:BDBM50377962	medium ; target=Histone acetyltransferase p300

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50377962	Open	-	10.1021/jm800657z PMID: 19086895

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([O])c([O])c4)=C2OC1([C])[C])C3=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054455/BDB054455.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054455/BDB054455.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054455/BDB054455.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054455/BDB054455.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054455/BDB054455.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50377962	Kd	5900 nM	Low	DOI: 10.1021/jm800657z PMID: 19086895	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50377962	Kd	1100 nM	Low	DOI: 10.1021/jm800657z PMID: 19086895	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50377962	Ki	3900 nM	Low	DOI: 10.1021/jm800657z PMID: 19086895	1