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US10844044, Example 107

E3L019884
Internal ID: BDB019884
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019884/BDB019884.sdf
Basic Properties
Compound ID
E3L019884
Internal ID
BDB019884
Molecular formula
C29H26F5N5O
Molecular weight
555.551000
Exact mass
555.205752
XLogP
5.9029
TPSA
75.7000
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
Ki unknown 0.23000000 nM
1 activity record(s) imported
InChIKey
AKKWACFBGWEIPJ-SANMLTNESA-N
SMILES
Cc1cc([C@@H](NC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccc(F)cc3C(F)(F)F)n2)C2CC2)ccc1F
Aliases
BDBM473252 (preferred) US10844044, Example 107 (source_name) BDBM473252 (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:BDBM473252 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473252 Open - 10.7270/Q21R6TKB
PubChem CID146456190 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc([C@@H](NC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccc(F)cc3C(F)(F)F)n2)C2CC2)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019884/BDB019884.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019884/BDB019884.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019884/BDB019884.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019884/BDB019884.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019884/BDB019884.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473252 Ki 0.23 nM Very high DOI: 10.7270/Q21R6TKB 1