< Back to small molecule database

US11319299, Example 749

E3L026318
Internal ID: BDB026318
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026318/BDB026318.sdf
Basic Properties
Compound ID
E3L026318
Internal ID
BDB026318
Molecular formula
C29H35F3N6O3S
Molecular weight
604.699000
Exact mass
604.244345
XLogP
4.1988
TPSA
82.9400
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
IRJSMHYFJVNAGT-HDICACEKSA-N
SMILES
C[C@@H]1CN(c2cc(F)c(-c3csc(CN4CCOCC4)n3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C
Aliases
BDBM553661 (preferred) US11319299, Example 749 (source_name) BDBM553661 (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:BDBM553661 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553661 Open - 10.7270/Q27W6GD6
PubChem CID138541744 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2cc(F)c(-c3csc(CN4CCOCC4)n3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026318/BDB026318.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026318/BDB026318.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026318/BDB026318.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026318/BDB026318.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026318/BDB026318.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553661 Kd 11 nM High DOI: 10.7270/Q27W6GD6 1