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US10501466, Example B9

E3L017818
Internal ID: BDB017818
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB017818/BDB017818.sdf
Basic Properties
Compound ID
E3L017818
Internal ID
BDB017818
Molecular formula
C24H27F3N4O2
Molecular weight
460.500000
Exact mass
460.208611
XLogP
3.7908
TPSA
67.2300
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
Ki unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
ZBFBWTCDWNQFHE-UHFFFAOYSA-N
SMILES
O=C(NC1CCc2ccc(-c3cn4c(n3)CCC4)cc21)C1CCCN(C(=O)CC(F)(F)F)C1
Aliases
BDBM423374 (preferred) US10501466, Example B9 (source_name) BDBM423374 (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:BDBM423374 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM423374 Open - 10.7270/Q2319Z71
PubChem CID138470434 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CCc2ccc(-c3cn4c(n3)CCC4)cc21)C1CCCN(C(=O)CC(F)(F)F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017818/BDB017818.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017818/BDB017818.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017818/BDB017818.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017818/BDB017818.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017818/BDB017818.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM423374 Ki 90 nM High DOI: 10.7270/Q2319Z71 1