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US10844044, Example 61

E3L020060
Internal ID: BDB020060
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020060/BDB020060.sdf
Basic Properties
Compound ID
E3L020060
Internal ID
BDB020060
Molecular formula
C30H30F3N5O3
Molecular weight
565.596000
Exact mass
565.230074
XLogP
5.3335
TPSA
94.1600
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
Ki unknown 2.80000000 nM
1 activity record(s) imported
InChIKey
VUYWIXWYXGOUCX-UHFFFAOYSA-N
SMILES
COc1cc(OC)cc(C(NC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ncccc3C(F)(F)F)c2)C2CC2)c1
Aliases
BDBM473436 (preferred) US10844044, Example 61 (source_name) BDBM473436 (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:BDBM473436 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473436 Open - 10.7270/Q21R6TKB
PubChem CID146455899 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)cc(C(NC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ncccc3C(F)(F)F)c2)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020060/BDB020060.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020060/BDB020060.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020060/BDB020060.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020060/BDB020060.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020060/BDB020060.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473436 Ki 2.8 nM Very high DOI: 10.7270/Q21R6TKB 1