E3Docker 2.0

BDBM50081125

E3L045473

Internal ID: BDB045473

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB045473/BDB045473.sdf

Basic Properties

Compound ID

E3L045473

Internal ID

BDB045473

Molecular formula

C27H12N2O4

Molecular weight

428.403000

Exact mass

428.079707

XLogP

3.7455

TPSA

77.5900

HBA / HBD

3 / 0

Rotatable bonds

Heavy atoms / rings

33 / 4

Activity summary

IC50 unknown 1100.00000000 nM
4 activity record(s) imported

InChIKey

XGHXAGQFEUXHEA-UHFFFAOYSA-N

SMILES

[C]c1cc([O])cc([C])c1[C]=C1C(=O)N([C]c2ccccc2)C(=O)N([C]c2ccccc2)C1=O

Aliases

BDBM50081125 (preferred) BDBM50081125 (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:BDBM50081125	medium ; target=Histone acetyltransferase p300
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50081125	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50081125	Open	-	10.1021/jm5019687 PMID: 25730130

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	[C]c1cc([O])cc([C])c1[C]=C1C(=O)N([C]c2ccccc2)C(=O)N([C]c2ccccc2)C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045473/BDB045473.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045473/BDB045473.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045473/BDB045473.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045473/BDB045473.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045473/BDB045473.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50081125	IC50	1100 nM	Low	DOI: 10.1021/jm5019687 PMID: 25730130	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50081125	IC50	2900 nM	Low	DOI: 10.1021/jm5019687 PMID: 25730130	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50081125	Ki	2000 nM	Low	DOI: 10.1021/jm5019687 PMID: 25730130	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50081125	Ki	9400 nM	Low	DOI: 10.1021/jm5019687 PMID: 25730130	1