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US11174250, Example 109

E3L022590
Internal ID: BDB022590
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB022590/BDB022590.sdf
Basic Properties
Compound ID
E3L022590
Internal ID
BDB022590
Molecular formula
C29H32F4N6O2
Molecular weight
572.607000
Exact mass
572.252287
XLogP
4.3250
TPSA
86.9600
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
41 / 5
Activity summary
Kd > 200.00000000 nM
1 activity record(s) imported
InChIKey
NHGMXRRRHPDJNK-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(-c3cc(CN4CCOCC4)ccc3F)cc2NC(=O)c2cnc(N)cc2C(F)(F)F)CC1
Aliases
BDBM525691 (preferred) US11174250, Example 109 (source_name) BDBM525691 (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:BDBM525691 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525691 Open - 10.7270/Q2C53Q0K
PubChem CID137376399 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(-c3cc(CN4CCOCC4)ccc3F)cc2NC(=O)c2cnc(N)cc2C(F)(F)F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022590/BDB022590.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022590/BDB022590.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022590/BDB022590.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022590/BDB022590.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022590/BDB022590.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525691 Kd >200 nM Uncertain DOI: 10.7270/Q2C53Q0K 1