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H-Ser-Glu-Glu-Glu-Ile-Asp-Val-Val-Ser-Val-OH

E3L063515

Internal ID: BDB063515

Activity data available Local docking-ready structure

Dock with P61964

Structure

/e3_file/ligand_db/generated/BDB063515/BDB063515.sdf

Basic Properties

Compound ID

E3L063515

Internal ID

BDB063515

Molecular formula

C46H76N10O21

Molecular weight

1105.163000

Exact mass

1104.518649

XLogP

-5.1707

TPSA

514.8800

HBA / HBD

17 / 17

Rotatable bonds

Heavy atoms / rings

77 / 0

Activity summary

IC50 unknown 1600.00000000 nM
2 activity record(s) imported

InChIKey

BQHGWSAVMQWHGI-RDAIJIBISA-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](N)CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(C)C

Aliases

BDBM50619329 (preferred) H-Ser-Glu-Glu-Glu-Ile-Asp-Val-Val-Ser-Val-OH (source_name) BDBM50619329 (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:BDBM50619329	medium ; target=WD repeat-containing protein 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50619329	Open	-	10.1039/d3md00288h PMID: 37859722
PubChem	CID172453540	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	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](N)CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063515/BDB063515.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063515/BDB063515.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063515/BDB063515.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063515/BDB063515.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063515/BDB063515.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50619329	IC50	1600 nM	Low	DOI: 10.1039/d3md00288h PMID: 37859722	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50619329	Kd	9300 nM	Low	DOI: 10.1039/d3md00288h PMID: 37859722	1