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US11458138, Example 275

E3L027824
Internal ID: BDB027824
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027824/BDB027824.sdf
Basic Properties
Compound ID
E3L027824
Internal ID
BDB027824
Molecular formula
C17H17FN4
Molecular weight
296.349000
Exact mass
296.143725
XLogP
3.6771
TPSA
41.9100
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
AEJYHANMUUPFRS-UHFFFAOYSA-N
SMILES
CCN(CC)c1cc(-c2ccncc2F)nc2cnccc12
Aliases
BDBM574395 (preferred) US11458138, Example 275 (source_name) BDBM574395 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM574395 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574395 Open - 10.7270/Q21Z47NH
PubChem CID135368752 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)c1cc(-c2ccncc2F)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027824/BDB027824.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027824/BDB027824.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027824/BDB027824.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027824/BDB027824.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027824/BDB027824.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574395 IC50 11 nM High DOI: 10.7270/Q21Z47NH 1