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BDBM50151653

E3L046866

Internal ID: BDB046866

Activity data available Local docking-ready structure

Dock with Q09472 Dock with Q92831

Structure

/e3_file/ligand_db/generated/BDB046866/BDB046866.sdf

Basic Properties

Compound ID

E3L046866

Internal ID

BDB046866

Molecular formula

C38H5O6

Molecular weight

557.452000

Exact mass

557.008613

XLogP

3.1753

TPSA

110.9100

HBA / HBD

3 / 0

Rotatable bonds

Heavy atoms / rings

44 / 3

Activity summary

IC50 unknown 5000.00000000 nM
2 activity record(s) imported

InChIKey

DOANGWFJSCDBBT-SMDXAGPFSA-N

SMILES

[C][C]([C])/[C]=[C]\[C@@H]1[C][C@@]2([C][C@H](/[C]=[C]/[C]([C])[C])C([C])=[C])C(=O)[C@]([C][C]=C([C])[C])(C(=O)C(C(=O)c3ccc([O])c([O])c3)=C2[O])C1([C])[C]

Aliases

BDBM50151653 (preferred) BDBM50151653 (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:BDBM50151653	medium ; target=Histone acetyltransferase p300
Q92831	KAT2B;PCAF Histone acetyltransferase KAT2B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50151653	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50151653	Open	-	10.1021/acs.jmedchem.5b01502 PMID: 26701186

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@@]2([C][C@H](/[C]=[C]/[C]([C])[C])C([C])=[C])C(=O)[C@]([C][C]=C([C])[C])(C(=O)C(C(=O)c3ccc([O])c([O])c3)=C2[O])C1([C])[C]	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046866/BDB046866.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046866/BDB046866.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046866/BDB046866.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046866/BDB046866.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046866/BDB046866.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50151653	IC50	5000 nM	Low	DOI: 10.1021/acs.jmedchem.5b01502 PMID: 26701186	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50151653	IC50	7000 nM	Low	DOI: 10.1021/acs.jmedchem.5b01502 PMID: 26701186	1