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H-Cys-Gly-Ser-Leu-Asp-Trp-Pro-His-Cys-OH

E3L063509
Internal ID: BDB063509
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB063509/BDB063509.sdf
Basic Properties
Compound ID
E3L063509
Internal ID
BDB063509
Molecular formula
C43H60N12O13S2
Molecular weight
1017.158000
Exact mass
1016.384422
XLogP
-3.5232
TPSA
389.3300
HBA / HBD
15 / 15
Rotatable bonds
27
Heavy atoms / rings
70 / 4
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
XSVYHGUITLPVEA-XSTSSERXSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CS)C(=O)O
Aliases
BDBM50619323 (preferred) H-Cys-Gly-Ser-Leu-Asp-Trp-Pro-His-Cys-OH (source_name) BDBM50619323 (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:BDBM50619323 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619323 Open - 10.1039/d3md00288h PMID: 37859722
PubChem CID172458903 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](CO)NC(=O)CNC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CS)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063509/BDB063509.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063509/BDB063509.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063509/BDB063509.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063509/BDB063509.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063509/BDB063509.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50619323 IC50 25000 nM Low DOI: 10.1039/d3md00288h
PMID: 37859722 		1