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US10807959, Example 106

E3L019676
Internal ID: BDB019676
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019676/BDB019676.sdf
Basic Properties
Compound ID
E3L019676
Internal ID
BDB019676
Molecular formula
C30H33F4N5O
Molecular weight
555.620000
Exact mass
555.262124
XLogP
6.7844
TPSA
82.8000
HBA / HBD
3 / 3
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
Ki < 0.10000000 nM
1 activity record(s) imported
InChIKey
KZSIXXAKNZZHJR-SANMLTNESA-N
SMILES
CCn1cc(-c2cc(CNC(=N)C3CCC3)cc(C(=O)N[C@H](c3ccc(F)c(C)c3)C3CC3)c2)c(C(F)(F)F)n1
Aliases
BDBM468836 (preferred) US10807959, Example 106 (source_name) BDBM468836 (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:BDBM468836 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468836 Open - 10.7270/Q26Q219X
PubChem CID146388344 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(-c2cc(CNC(=N)C3CCC3)cc(C(=O)N[C@H](c3ccc(F)c(C)c3)C3CC3)c2)c(C(F)(F)F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019676/BDB019676.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019676/BDB019676.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019676/BDB019676.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019676/BDB019676.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019676/BDB019676.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468836 Ki <0.1 nM Very high DOI: 10.7270/Q26Q219X 1