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Ac-Ala-Arg-Thr-Glu-Val-His-Leu-Arg-Lys-Ser-NH2

E3L064410

Internal ID: BDB064410

Activity data available Local docking-ready structure

Dock with P61964

Structure

/e3_file/ligand_db/generated/BDB064410/BDB064410.sdf

Basic Properties

Compound ID

E3L064410

Internal ID

BDB064410

Molecular formula

C52H92N20O15

Molecular weight

1237.433000

Exact mass

1236.705102

XLogP

-7.0792

TPSA

590.3500

HBA / HBD

18 / 22

Rotatable bonds

Heavy atoms / rings

87 / 1

Activity summary

Ki unknown 0.27000000 nM
2 activity record(s) imported

InChIKey

YABWHPOODAWVRU-RETQXLQUSA-N

SMILES

CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)C(C)C)[C@@H](C)O

Aliases

BDBM50631813 (preferred) Ac-Ala-Arg-Thr-Glu-Val-His-Leu-Arg-Lys-Ser-NH2 (source_name) BDBM50631813 (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:BDBM50631813	medium ; target=WD repeat-containing protein 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50631813	Open	-	10.1039/d3md00605k PMID: 38389889
PubChem	CID172468264	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)C(C)C)[C@@H](C)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064410/BDB064410.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064410/BDB064410.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064410/BDB064410.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064410/BDB064410.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064410/BDB064410.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50631813	Ki	0.27 nM	Very high	DOI: 10.1039/d3md00605k PMID: 38389889	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50631813	Ki	>40000 nM	Low	DOI: 10.1039/d3md00605k PMID: 38389889	1