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US11319299, Example 211

E3L025825
Internal ID: BDB025825
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025825/BDB025825.sdf
Basic Properties
Compound ID
E3L025825
Internal ID
BDB025825
Molecular formula
C27H30F4N6O2S
Molecular weight
578.636000
Exact mass
578.208708
XLogP
4.9807
TPSA
73.8300
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
40 / 5
Activity summary
Kd unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
BTCHLURQMWRZGT-CALCHBBNSA-N
SMILES
C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2sccc2C(F)(F)F)C[C@H](C)N1C
Aliases
BDBM553162 (preferred) US11319299, Example 211 (source_name) BDBM553162 (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:BDBM553162 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553162 Open - 10.7270/Q27W6GD6
PubChem CID138541910 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(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2sccc2C(F)(F)F)C[C@H](C)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025825/BDB025825.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025825/BDB025825.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025825/BDB025825.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025825/BDB025825.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025825/BDB025825.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553162 Kd 120 nM Moderate DOI: 10.7270/Q27W6GD6 1