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US10807959, Example B29

E3L019736
Internal ID: BDB019736
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019736/BDB019736.sdf
Basic Properties
Compound ID
E3L019736
Internal ID
BDB019736
Molecular formula
C18H20FN5O
Molecular weight
341.390000
Exact mass
341.165188
XLogP
1.5079
TPSA
78.4100
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
Ki unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
DKXXBIFGWXWDPQ-UHFFFAOYSA-N
SMILES
Cc1ccnc(CNC(=O)c2ccc(F)c(CNC3=NCCN3)c2)c1
Aliases
BDBM468896 (preferred) US10807959, Example B29 (source_name) BDBM468896 (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:BDBM468896 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468896 Open - 10.7270/Q26Q219X
PubChem CID146370817 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccnc(CNC(=O)c2ccc(F)c(CNC3=NCCN3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019736/BDB019736.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019736/BDB019736.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019736/BDB019736.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019736/BDB019736.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019736/BDB019736.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468896 Ki 25 nM High DOI: 10.7270/Q26Q219X 1