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BDBM84875

E3L003755

Internal ID: BDB003755

Activity data available Local docking-ready structure

Dock with Q09472

Structure

/e3_file/ligand_db/generated/BDB003755/BDB003755.sdf

Basic Properties

Compound ID

E3L003755

Internal ID

BDB003755

Molecular formula

C43H4O6

Molecular weight

616.499000

Exact mass

616.000788

XLogP

3.2205

TPSA

108.0800

HBA / HBD

4 / 0

Rotatable bonds

Heavy atoms / rings

49 / 3

Activity summary

Kd unknown 390.00000000 nM
1 activity record(s) imported

InChIKey

LVFPBASMLJKSKT-XTCJRIMHSA-N

SMILES

[C]C(=[C])[C]([C][C]=C([C])[C])[C][C]([C]=C([C])[C])[C@]12[C][C@H]([C][C]=C([C])[C])C([C])([C])[C@]([C][C]=C([C])[C])(C(=O)[C](C(=O)c3ccc([O])c([O])c3)C1=O)C2=O

Aliases

BDBM84875 (preferred) BDBM84875 (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:BDBM84875	medium ; target=Histone acetyltransferase p300

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM84875	Open	-	10.1002/cbic.200900721 PMID: 20373302

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	[C]C(=[C])[C]([C][C]=C([C])[C])[C][C]([C]=C([C])[C])[C@]12[C][C@H]([C][C]=C([C])[C])C([C])([C])[C@]([C][C]=C([C])[C])(C(=O)[C](C(=O)c3ccc([O])c([O])c3)C1=O)C2=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB003755/BDB003755.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB003755/BDB003755.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB003755/BDB003755.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB003755/BDB003755.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB003755/BDB003755.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM84875	Kd	390 nM	Moderate	DOI: 10.1002/cbic.200900721 PMID: 20373302	1