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BDBM50631814

E3L064411

Internal ID: BDB064411

Activity data available Local docking-ready structure

Dock with P61964

Structure

/e3_file/ligand_db/generated/BDB064411/BDB064411.sdf

Basic Properties

Compound ID

E3L064411

Internal ID

BDB064411

Molecular formula

C55H87N13O23

Molecular weight

1298.369000

Exact mass

1297.603776

XLogP

-5.3176

TPSA

578.7900

HBA / HBD

18 / 18

Rotatable bonds

Heavy atoms / rings

91 / 1

Activity summary

Ki unknown 387.00000000 nM
2 activity record(s) imported

InChIKey

CYWWYCJTGSTQEL-XWYYWFNKSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H]1CC(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(N)=O)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O

Aliases

BDBM50631814 (preferred) Ac-Asp-Glu-Glu-Glu-Ile-Asp(1)-Val-Val-Dab(1)-Val-Glu-NH2 (source_name) BDBM50631814 (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:BDBM50631814	medium ; target=WD repeat-containing protein 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50631814	Open	-	10.1039/d3md00605k PMID: 38389889
PubChem	CID172464361	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H]1CC(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(N)=O)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064411/BDB064411.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064411/BDB064411.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064411/BDB064411.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064411/BDB064411.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064411/BDB064411.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50631814	Ki	387 nM	Moderate	DOI: 10.1039/d3md00605k PMID: 38389889	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50631814	Ki	>40000 nM	Low	DOI: 10.1039/d3md00605k PMID: 38389889	1