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US10844044, Example 197

E3L019881
Internal ID: BDB019881
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019881/BDB019881.sdf
Basic Properties
Compound ID
E3L019881
Internal ID
BDB019881
Molecular formula
C28H28F4N6O
Molecular weight
540.565000
Exact mass
540.226072
XLogP
5.4320
TPSA
80.6300
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
Ki < 0.10000000 nM
1 activity record(s) imported
InChIKey
JDDQROKCFHICFG-UHFFFAOYSA-N
SMILES
CCn1cc(-c2cc(Cn3ccn(C4CC4)c3=N)cc(C(=O)NCc3ccc(F)c(C)c3)c2)c(C(F)(F)F)n1
Aliases
BDBM473249 (preferred) US10844044, Example 197 (source_name) BDBM473249 (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:BDBM473249 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473249 Open - 10.7270/Q21R6TKB
PubChem CID146455700 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(-c2cc(Cn3ccn(C4CC4)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/BDB019881/BDB019881.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019881/BDB019881.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019881/BDB019881.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019881/BDB019881.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019881/BDB019881.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473249 Ki <0.1 nM Very high DOI: 10.7270/Q21R6TKB 1