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BDBM50647645

E3L065195

Internal ID: BDB065195

Activity data available Local docking-ready structure

Dock with P61964

Structure

/e3_file/ligand_db/generated/BDB065195/BDB065195.sdf

Basic Properties

Compound ID

E3L065195

Internal ID

BDB065195

Molecular formula

C56H98N22O17

Molecular weight

1351.537000

Exact mass

1350.748030

XLogP

-8.8468

TPSA

648.5500

HBA / HBD

20 / 24

Rotatable bonds

Heavy atoms / rings

95 / 1

Activity summary

Ki unknown 160.00000000 nM
1 activity record(s) imported

InChIKey

PCONEFYGCDFYOM-POVNSLESSA-N

SMILES

CC(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C(=O)N[C@H](Cc1c[nH]cn1)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

Aliases

BDBM50647645 (preferred) Ac-Gly-D-Ser-D-Ala-D-Arg-D-Ala-D-Glu-D-Val-D-His-D-Leu-D-Arg-D-Lys-D-Ser-NH2 (source_name) BDBM50647645 (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:BDBM50647645	medium ; target=WD repeat-containing protein 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50647645	Open	-	10.7270/Q2B280Z0 PMID: 39026653
PubChem	CID177378764	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C(=O)N[C@H](Cc1c[nH]cn1)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	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB065195/BDB065195.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB065195/BDB065195.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB065195/BDB065195.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB065195/BDB065195.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB065195/BDB065195.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50647645	Ki	160 nM	Moderate	DOI: 10.7270/Q2B280Z0 PMID: 39026653	1