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US10807959, Example 16

E3L019587
Internal ID: BDB019587
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019587/BDB019587.sdf
Basic Properties
Compound ID
E3L019587
Internal ID
BDB019587
Molecular formula
C24H23ClFN5O
Molecular weight
451.933000
Exact mass
451.157516
XLogP
3.8283
TPSA
78.4100
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 0.52000000 nM
1 activity record(s) imported
InChIKey
XHUVCOGWSGJBLK-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cc(CNC3=NCCN3)cc(C(=O)NCc3cc(F)cc(Cl)c3)c2)ccn1
Aliases
BDBM468747 (preferred) US10807959, Example 16 (source_name) BDBM468747 (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:BDBM468747 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468747 Open - 10.7270/Q26Q219X
PubChem CID146370834 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cc(CNC3=NCCN3)cc(C(=O)NCc3cc(F)cc(Cl)c3)c2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019587/BDB019587.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019587/BDB019587.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019587/BDB019587.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019587/BDB019587.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019587/BDB019587.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468747 Ki 0.52 nM Very high DOI: 10.7270/Q26Q219X 1