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US10844044, Example 198

E3L019885
Internal ID: BDB019885
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019885/BDB019885.sdf
Basic Properties
Compound ID
E3L019885
Internal ID
BDB019885
Molecular formula
C26H26F4N6O
Molecular weight
514.527000
Exact mass
514.210422
XLogP
4.6341
TPSA
80.6300
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
Ki < 0.10000000 nM
1 activity record(s) imported
InChIKey
CKCSDCHTLXSCGT-UHFFFAOYSA-N
SMILES
CCn1cc(-c2cc(Cn3ccn(C)c3=N)cc(C(=O)NCc3ccc(F)c(C)c3)c2)c(C(F)(F)F)n1
Aliases
BDBM473253 (preferred) US10844044, Example 198 (source_name) BDBM473253 (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:BDBM473253 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473253 Open - 10.7270/Q21R6TKB
PubChem CID146456423 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(-c2cc(Cn3ccn(C)c3=N)cc(C(=O)NCc3ccc(F)c(C)c3)c2)c(C(F)(F)F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019885/BDB019885.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019885/BDB019885.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019885/BDB019885.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019885/BDB019885.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019885/BDB019885.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473253 Ki <0.1 nM Very high DOI: 10.7270/Q21R6TKB 1