< Back to small molecule database

US10807959, Example 110

E3L019538
Internal ID: BDB019538
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019538/BDB019538.sdf
Basic Properties
Compound ID
E3L019538
Internal ID
BDB019538
Molecular formula
C18H14Cl3N3O
Molecular weight
394.689000
Exact mass
393.020245
XLogP
4.8216
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
Ki unknown 34.00000000 nM
1 activity record(s) imported
InChIKey
FQDHIPIENIYXFJ-UHFFFAOYSA-N
SMILES
O=C(NCc1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cn2ccnc2)c1
Aliases
BDBM468698 (preferred) US10807959, Example 110 (source_name) BDBM468698 (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:BDBM468698 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468698 Open - 10.7270/Q26Q219X
PubChem CID146370876 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cn2ccnc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019538/BDB019538.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019538/BDB019538.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019538/BDB019538.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019538/BDB019538.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019538/BDB019538.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468698 Ki 34 nM High DOI: 10.7270/Q26Q219X 1