E3Docker 2.0

< Back to small molecule database

H-Cys-Ser-Gln-Ala-Trp-Trp-Tyr-Gln-Cys-OH

E3L063507

Internal ID: BDB063507

Activity data available Local docking-ready structure

Dock with P61964

Structure

/e3_file/ligand_db/generated/BDB063507/BDB063507.sdf

Basic Properties

Compound ID

E3L063507

Internal ID

BDB063507

Molecular formula

C53H67N13O14S2

Molecular weight

1174.330000

Exact mass

1173.437186

XLogP

-2.9242

TPSA

454.3400

HBA / HBD

16 / 18

Rotatable bonds

Heavy atoms / rings

82 / 5

Activity summary

IC50 unknown 30000.00000000 nM
1 activity record(s) imported

InChIKey

KKQCPHPNRCSZHS-DXTHKOOBSA-N

SMILES

C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)O

Aliases

BDBM50619321 (preferred) H-Cys-Ser-Gln-Ala-Trp-Trp-Tyr-Gln-Cys-OH (source_name) BDBM50619321 (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:BDBM50619321	medium ; target=WD repeat-containing protein 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50619321	Open	-	10.1039/d3md00288h PMID: 37859722
PubChem	CID172444358	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063507/BDB063507.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063507/BDB063507.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063507/BDB063507.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063507/BDB063507.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063507/BDB063507.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50619321	IC50	30000 nM	Low	DOI: 10.1039/d3md00288h PMID: 37859722	1