E3Docker 2.0

BDBM50184965

E3L047832

Internal ID: BDB047832

Activity data available Local docking-ready structure

Dock with P61964

Structure

/e3_file/ligand_db/generated/BDB047832/BDB047832.sdf

Basic Properties

Compound ID

E3L047832

Internal ID

BDB047832

Molecular formula

C19H24N4O6S

Molecular weight

436.490000

Exact mass

436.141655

XLogP

2.1646

TPSA

114.2500

HBA / HBD

8 / 1

Rotatable bonds

Heavy atoms / rings

30 / 3

Activity summary

IC50 > 20000.00000000 nM
1 activity record(s) imported

InChIKey

SPVBEEBVLVDAMB-UHFFFAOYSA-N

SMILES

COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc1OC

Aliases

BDBM50184965 (preferred) 3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzenesulfonamide (source_name) BDBM50184965 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P61964	WDR5;BIG3 WD repeat-containing protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50184965	medium ; target=WD repeat-containing protein 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50184965	Open	-	10.1016/j.ejmech.2016.04.032 PMID: 27116709
PubChem	CID127052960	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc1OC	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047832/BDB047832.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047832/BDB047832.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047832/BDB047832.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047832/BDB047832.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047832/BDB047832.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50184965	IC50	>20000 nM	Low	DOI: 10.1016/j.ejmech.2016.04.032 PMID: 27116709	1