E3Docker 2.0

Plumbagin

E3L043710

Internal ID: BDB043710

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB043710/BDB043710.sdf

Basic Properties

Compound ID

E3L043710

Internal ID

BDB043710

Molecular formula

C11H8O3

Molecular weight

188.182000

Exact mass

188.047344

XLogP

1.7175

TPSA

54.3700

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

14 / 2

Activity summary

IC50 unknown 2000.00000000 nM
7 activity record(s) imported

InChIKey

VCMMXZQDRFWYSE-UHFFFAOYSA-N

SMILES

CC1=CC(=O)c2c(O)cccc2C1=O

Aliases

BDBM50012070 (preferred) Plumbagin (source_name) BDBM50012070 (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:BDBM50012070	medium ; target=Histone acetyltransferase p300
Q92831	KAT2B;PCAF Histone acetyltransferase KAT2B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50012070	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50012070	Open	-	10.1021/acs.jmedchem.5b01502; 10.1016/j.ejmech.2019.05.078 PMID: 26701186; 31195169
PubChem	CID10205	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC1=CC(=O)c2c(O)cccc2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043710/BDB043710.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043710/BDB043710.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043710/BDB043710.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043710/BDB043710.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043710/BDB043710.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50012070	IC50	50000 nM	Low	DOI: 10.1021/acs.jmedchem.5b01502 PMID: 26701186	1
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50012070	IC50	>50000 nM	Low	DOI: 10.1016/j.ejmech.2019.05.078 PMID: 31195169	2 source records
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50012070	IC50	2000 nM	Low	DOI: 10.1021/acs.jmedchem.5b01502 PMID: 26701186	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50012070	IC50	20000 nM	Low	DOI: 10.1016/j.ejmech.2019.05.078 PMID: 31195169	2 source records
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50012070	IC50	20000 nM	Low	DOI: 10.1021/acs.jmedchem.5b01502 PMID: 26701186	1