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H-Cys-Phe-Leu-Asn-Val-Ser-Asn-Ala-Cys-OH

E3L063508
Internal ID: BDB063508
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB063508/BDB063508.sdf
Basic Properties
Compound ID
E3L063508
Internal ID
BDB063508
Molecular formula
C40H63N11O13S2
Molecular weight
970.142000
Exact mass
969.404823
XLogP
-5.1559
TPSA
402.5300
HBA / HBD
15 / 15
Rotatable bonds
29
Heavy atoms / rings
66 / 1
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
VQMJAXSLFJIPAT-MURBELKFSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O)C(C)C
Aliases
BDBM50619322 (preferred) H-Cys-Phe-Leu-Asn-Val-Ser-Asn-Ala-Cys-OH (source_name) BDBM50619322 (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:BDBM50619322 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619322 Open - 10.1039/d3md00288h PMID: 37859722
PubChem CID172471539 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](Cc1ccccc1)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)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/BDB063508/BDB063508.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063508/BDB063508.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063508/BDB063508.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063508/BDB063508.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063508/BDB063508.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50619322 IC50 >100000 nM Low DOI: 10.1039/d3md00288h
PMID: 37859722 		1