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BDBM50619328

E3L063514
Internal ID: BDB063514
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB063514/BDB063514.sdf
Basic Properties
Compound ID
E3L063514
Internal ID
BDB063514
Molecular formula
C61H74N14O13S2
Molecular weight
1275.482000
Exact mass
1274.500120
XLogP
-0.6682
TPSA
447.0000
HBA / HBD
16 / 15
Rotatable bonds
14
Heavy atoms / rings
90 / 7
Activity summary
IC50 unknown 8700.00000000 nM
1 activity record(s) imported
InChIKey
AEMVGSPCLOHJOG-GBPBLIGGSA-N
SMILES
CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CSCc2cccc(n2)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
BDBM50619328 (preferred) BDBM50619328 (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:BDBM50619328 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619328 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)CSCc2cccc(n2)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/BDB063514/BDB063514.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063514/BDB063514.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063514/BDB063514.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063514/BDB063514.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063514/BDB063514.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50619328 IC50 8700 nM Low DOI: 10.1039/d3md00288h
PMID: 37859722 		1