E3Docker 2.0

BDBM50241990

E3L049522

Internal ID: BDB049522

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB049522/BDB049522.sdf

Basic Properties

Compound ID

E3L049522

Internal ID

BDB049522

Molecular formula

C38H5O6

Molecular weight

557.452000

Exact mass

557.008613

XLogP

2.7819

TPSA

108.0800

HBA / HBD

4 / 0

Rotatable bonds

Heavy atoms / rings

44 / 3

Activity summary

Kd unknown 400.00000000 nM
7 activity record(s) imported

InChIKey

DOANGWFJSCDBBT-SMDXAGPFSA-N

SMILES

[C]C(=[C])[C@@H]([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

BDBM50241990 (preferred) BDBM50241990 (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:BDBM50241990	medium ; target=Histone acetyltransferase p300
Q92831	KAT2B;PCAF Histone acetyltransferase KAT2B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50241990	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50241990	Open	-	10.1021/jm800657z; 10.1021/jm5019093; 10.1016/j.bmc.2008.11.079; 10.1002/cbic.200900721 PMID: 19086895; 25634295; 19101154; 20373302

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	[C]C(=[C])[C@@H]([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/BDB049522/BDB049522.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049522/BDB049522.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049522/BDB049522.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049522/BDB049522.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049522/BDB049522.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50241990	IC50	6000 nM	Low	DOI: 10.1016/j.bmc.2008.11.079 PMID: 19101154	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50241990	IC50	1700 nM	Low	DOI: 10.1021/jm5019093 PMID: 25634295	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50241990	IC50	6000 nM	Low	DOI: 10.1016/j.bmc.2008.11.079 PMID: 19101154	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50241990	Kd	400 nM	Moderate	DOI: 10.1002/cbic.200900721 PMID: 20373302	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50241990	Kd	6600 nM	Low	DOI: 10.1021/jm800657z PMID: 19086895	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50241990	Kd	1800 nM	Low	DOI: 10.1021/jm800657z PMID: 19086895	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50241990	Ki	4900 nM	Low	DOI: 10.1021/jm800657z PMID: 19086895	1