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H-Cys-Ala-Asp-Thr-Asn-Trp-Leu-Val-Cys-OH

E3L063505

Internal ID: BDB063505

Activity data available Local docking-ready structure

Dock with P61964

Structure

/e3_file/ligand_db/generated/BDB063505/BDB063505.sdf

Basic Properties

Compound ID

E3L063505

Internal ID

BDB063505

Molecular formula

C43H65N11O14S2

Molecular weight

1024.190000

Exact mass

1023.415388

XLogP

-3.6868

TPSA

412.5300

HBA / HBD

15 / 16

Rotatable bonds

Heavy atoms / rings

70 / 2

Activity summary

IC50 unknown 65000.00000000 nM
1 activity record(s) imported

InChIKey

XMQGQQKVXNXJGV-QBYIZTRCSA-N

SMILES

CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)C(C)C

Aliases

BDBM50619319 (preferred) H-Cys-Ala-Asp-Thr-Asn-Trp-Leu-Val-Cys-OH (source_name) BDBM50619319 (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:BDBM50619319	medium ; target=WD repeat-containing protein 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50619319	Open	-	10.1039/d3md00288h PMID: 37859722
PubChem	CID172469633	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063505/BDB063505.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063505/BDB063505.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063505/BDB063505.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063505/BDB063505.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063505/BDB063505.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50619319	IC50	65000 nM	Low	DOI: 10.1039/d3md00288h PMID: 37859722	1