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US10807959, Example 135

E3L019563
Internal ID: BDB019563
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019563/BDB019563.sdf
Basic Properties
Compound ID
E3L019563
Internal ID
BDB019563
Molecular formula
C25H16Cl3F4N3O
Molecular weight
556.774000
Exact mass
555.029508
XLogP
7.6465
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 4
Activity summary
Ki > 10000.00000000 nM
1 activity record(s) imported
InChIKey
WNCWNJIZHNAUEN-UHFFFAOYSA-N
SMILES
O=C(NCc1ccc(Cl)c(Cl)c1)c1cc(Cn2ccnc2C(F)(F)F)cc(-c2ccc(F)cc2Cl)c1
Aliases
BDBM468723 (preferred) US10807959, Example 135 (source_name) BDBM468723 (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:BDBM468723 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468723 Open - 10.7270/Q26Q219X
PubChem CID146370919 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccc(Cl)c(Cl)c1)c1cc(Cn2ccnc2C(F)(F)F)cc(-c2ccc(F)cc2Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019563/BDB019563.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019563/BDB019563.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019563/BDB019563.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019563/BDB019563.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019563/BDB019563.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468723 Ki >10000 nM Low DOI: 10.7270/Q26Q219X 1