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BDBM50619327

E3L063513
Internal ID: BDB063513
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB063513/BDB063513.sdf
Basic Properties
Compound ID
E3L063513
Internal ID
BDB063513
Molecular formula
C58H73N13O13S2
Molecular weight
1224.434000
Exact mass
1223.489221
XLogP
-1.2072
TPSA
434.1100
HBA / HBD
15 / 15
Rotatable bonds
14
Heavy atoms / rings
86 / 6
Activity summary
IC50 unknown 10900.00000000 nM
1 activity record(s) imported
InChIKey
IEZRFWNDHMFKDL-DVLONYMRSA-N
SMILES
CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CSC/C=C\CSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O
Aliases
BDBM50619327 (preferred) BDBM50619327 (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:BDBM50619327 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619327 Open - 10.1039/d3md00288h PMID: 37859722
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CSC/C=C\CSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063513/BDB063513.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063513/BDB063513.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063513/BDB063513.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063513/BDB063513.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063513/BDB063513.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50619327 IC50 10900 nM Low DOI: 10.1039/d3md00288h
PMID: 37859722 		1