< Back to small molecule database

BDBM50619326

E3L063512
Internal ID: BDB063512
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB063512/BDB063512.sdf
Basic Properties
Compound ID
E3L063512
Internal ID
BDB063512
Molecular formula
C62H75N13O13S2
Molecular weight
1274.494000
Exact mass
1273.504871
XLogP
-0.0632
TPSA
434.1100
HBA / HBD
15 / 15
Rotatable bonds
14
Heavy atoms / rings
90 / 8
Activity summary
IC50 unknown 8100.00000000 nM
1 activity record(s) imported
InChIKey
VULIIDBOQCEVCZ-ACPIDWHBSA-N
SMILES
CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CSCc2ccc(cc2)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
BDBM50619326 (preferred) BDBM50619326 (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:BDBM50619326 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619326 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)CSCc2ccc(cc2)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/BDB063512/BDB063512.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063512/BDB063512.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063512/BDB063512.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063512/BDB063512.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063512/BDB063512.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50619326 IC50 8100 nM Low DOI: 10.1039/d3md00288h
PMID: 37859722 		1