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BDBM50318528

E3L052439

Internal ID: BDB052439

Activity data available Local docking-ready structure

Dock with P61964

Structure

/e3_file/ligand_db/generated/BDB052439/BDB052439.sdf

Basic Properties

Compound ID

E3L052439

Internal ID

BDB052439

Molecular formula

C47H12N20O14

Molecular weight

1080.739000

Exact mass

1080.084185

XLogP

-12.9714

TPSA

588.9300

HBA / HBD

13 / 0

Rotatable bonds

Heavy atoms / rings

81 / 0

Activity summary

Ki unknown 15000.00000000 nM
2 activity record(s) imported

InChIKey

KMIJJSPRPLTDQV-NCKQPBNLSA-N

SMILES

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

Aliases

BDBM50318528 (preferred) BDBM50318528 (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:BDBM50318528	medium ; target=WD repeat-containing protein 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50318528	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@H]([N])C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C@H](C(=O)N([C])[C@@H]([C][C][C][C][N])C(=O)[N][C@@H]([C][C]C([N])=O)C(=O)[N][C@H](C(=O)[N][C@@H]([C])C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C@@H]([C][C][C][C][N])C(=O)[N][C@@H]([C][O])C([N])=O)[C@@H]([C])[O])[C@@H]([C])[O]	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052439/BDB052439.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052439/BDB052439.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052439/BDB052439.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052439/BDB052439.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052439/BDB052439.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50318528	IC50	69000 nM	Low	DOI: 10.1021/jm100139b PMID: 20575550	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50318528	Ki	15000 nM	Low	DOI: 10.1021/jm100139b PMID: 20575550	1