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US10844044, Example 189

E3L019849
Internal ID: BDB019849
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019849/BDB019849.sdf
Basic Properties
Compound ID
E3L019849
Internal ID
BDB019849
Molecular formula
C28H24F5N5O
Molecular weight
541.524000
Exact mass
541.190101
XLogP
5.5945
TPSA
75.7000
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
Ki < 0.10000000 nM
1 activity record(s) imported
InChIKey
OSHRJYIRFVOIFJ-DEOSSOPVSA-N
SMILES
Cn1ccn(Cc2cc(C(=O)N[C@H](c3ccc(F)c(F)c3)C3CC3)cc(-c3cccnc3C(F)(F)F)c2)c1=N
Aliases
BDBM473216 (preferred) US10844044, Example 189 (source_name) BDBM473216 (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:BDBM473216 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473216 Open - 10.7270/Q21R6TKB
PubChem CID146456438 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccn(Cc2cc(C(=O)N[C@H](c3ccc(F)c(F)c3)C3CC3)cc(-c3cccnc3C(F)(F)F)c2)c1=N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019849/BDB019849.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019849/BDB019849.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019849/BDB019849.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019849/BDB019849.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019849/BDB019849.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473216 Ki <0.1 nM Very high DOI: 10.7270/Q21R6TKB 1