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US10844044, Example 290

E3L019886
Internal ID: BDB019886
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019886/BDB019886.sdf
Basic Properties
Compound ID
E3L019886
Internal ID
BDB019886
Molecular formula
C22H26F3N5O3
Molecular weight
465.476000
Exact mass
465.198774
XLogP
3.1221
TPSA
92.4700
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
Ki unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
DCFAKXBACIFGKK-UHFFFAOYSA-N
SMILES
CCn1cc(-c2cc(CN3CCOC3=N)cc(C(=O)NCC3CCOC3)c2)c(C(F)(F)F)n1
Aliases
BDBM473254 (preferred) US10844044, Example 290 (source_name) BDBM473254 (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:BDBM473254 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473254 Open - 10.7270/Q21R6TKB
PubChem CID146456071 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(-c2cc(CN3CCOC3=N)cc(C(=O)NCC3CCOC3)c2)c(C(F)(F)F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019886/BDB019886.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019886/BDB019886.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019886/BDB019886.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019886/BDB019886.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019886/BDB019886.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473254 Ki 20 nM High DOI: 10.7270/Q21R6TKB 1