E3Docker 2.0

BDBM50318546

E3L052457

Internal ID: BDB052457

Activity data available Local docking-ready structure

Dock with P61964

Structure

/e3_file/ligand_db/generated/BDB052457/BDB052457.sdf

Basic Properties

Compound ID

E3L052457

Internal ID

BDB052457

Molecular formula

C24H5N9O8

Molecular weight

547.359000

Exact mass

547.026108

XLogP

-6.5909

TPSA

289.1500

HBA / HBD

8 / 0

Rotatable bonds

Heavy atoms / rings

41 / 0

Activity summary

Ki unknown 160.00000000 nM
2 activity record(s) imported

InChIKey

CLKJGMXTRJQIKI-XRDYDQJJSA-N

SMILES

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

Aliases

BDBM50318546 (preferred) BDBM50318546 (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:BDBM50318546	medium ; target=WD repeat-containing protein 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50318546	Open	-	10.1021/jm100139b PMID: 20575550

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	[C][C]([C])[C@H]([N]C(=O)[C@H]([C][C]C([O])=O)[N]C(=O)[C@H]([C])[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@H]([C])[N]C([C])=O)C([N])=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052457/BDB052457.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052457/BDB052457.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052457/BDB052457.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052457/BDB052457.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052457/BDB052457.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50318546	IC50	750 nM	Moderate	DOI: 10.1021/jm100139b PMID: 20575550	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50318546	Ki	160 nM	Moderate	DOI: 10.1021/jm100139b PMID: 20575550	1