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US11458138, Example 321

E3L027868
Internal ID: BDB027868
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027868/BDB027868.sdf
Basic Properties
Compound ID
E3L027868
Internal ID
BDB027868
Molecular formula
C17H15F3N6
Molecular weight
360.343000
Exact mass
360.131029
XLogP
2.4273
TPSA
66.8300
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 3.80000000 nM
1 activity record(s) imported
InChIKey
NCWUWMQIMGPXQR-AWEZNQCLSA-N
SMILES
FC(F)(F)[C@@H]1CN(c2nc(-c3ccncc3)nc3cnccc23)CCN1
Aliases
BDBM574441 (preferred) US11458138, Example 321 (source_name) BDBM574441 (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:BDBM574441 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574441 Open - 10.7270/Q21Z47NH
PubChem CID135368380 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)[C@@H]1CN(c2nc(-c3ccncc3)nc3cnccc23)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027868/BDB027868.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027868/BDB027868.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027868/BDB027868.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027868/BDB027868.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027868/BDB027868.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574441 IC50 3.8 nM Very high DOI: 10.7270/Q21Z47NH 1