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US11319299, Example 527

E3L026110
Internal ID: BDB026110
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026110/BDB026110.sdf
Basic Properties
Compound ID
E3L026110
Internal ID
BDB026110
Molecular formula
C29H32F4N6O4S
Molecular weight
636.672000
Exact mass
636.214187
XLogP
3.9202
TPSA
100.0100
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
44 / 5
Activity summary
Kd unknown 5.66000000 nM
1 activity record(s) imported
InChIKey
LOTZOUXGDXHJKA-CALCHBBNSA-N
SMILES
C[C@@H]1CN(c2cc(F)c(-c3csc(C(=O)N4CCOCC4)n3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
Aliases
BDBM553450 (preferred) US11319299, Example 527 (source_name) BDBM553450 (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:BDBM553450 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553450 Open - 10.7270/Q27W6GD6
PubChem CID137376940 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(C(=O)N4CCOCC4)n3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026110/BDB026110.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026110/BDB026110.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026110/BDB026110.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026110/BDB026110.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026110/BDB026110.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553450 Kd 5.66 nM Very high DOI: 10.7270/Q27W6GD6 1