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H-Cys-Gly-Glu-Gly-Glu-Ala-Asp-Val-Cys-OH

E3L063511
Internal ID: BDB063511
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB063511/BDB063511.sdf
Basic Properties
Compound ID
E3L063511
Internal ID
BDB063511
Molecular formula
C32H51N9O16S2
Molecular weight
881.941000
Exact mass
881.289519
XLogP
-5.7207
TPSA
408.0200
HBA / HBD
15 / 15
Rotatable bonds
28
Heavy atoms / rings
59 / 0
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
PFQHBUJIAIYXPD-WDVQKFPESA-N
SMILES
CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)O
Aliases
BDBM50619325 (preferred) H-Cys-Gly-Glu-Gly-Glu-Ala-Asp-Val-Cys-OH (source_name) BDBM50619325 (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:BDBM50619325 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619325 Open - 10.1039/d3md00288h PMID: 37859722
PubChem CID172440283 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063511/BDB063511.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063511/BDB063511.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063511/BDB063511.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063511/BDB063511.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063511/BDB063511.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50619325 IC50 >100000 nM Low DOI: 10.1039/d3md00288h
PMID: 37859722 		1