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US11458138, Example 327

E3L027874
Internal ID: BDB027874
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027874/BDB027874.sdf
Basic Properties
Compound ID
E3L027874
Internal ID
BDB027874
Molecular formula
C17H15F3N4O
Molecular weight
348.328000
Exact mass
348.119796
XLogP
3.4170
TPSA
70.9300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 125.00000000 nM
1 activity record(s) imported
InChIKey
UVTAWSPFRLIBMN-INIZCTEOSA-N
SMILES
C[C@](O)(CNc1cc(-c2ccncc2)nc2cnccc12)C(F)(F)F
Aliases
BDBM574447 (preferred) US11458138, Example 327 (source_name) BDBM574447 (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:BDBM574447 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574447 Open - 10.7270/Q21Z47NH
PubChem CID135368734 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@](O)(CNc1cc(-c2ccncc2)nc2cnccc12)C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027874/BDB027874.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027874/BDB027874.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027874/BDB027874.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027874/BDB027874.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027874/BDB027874.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574447 IC50 125 nM Moderate DOI: 10.7270/Q21Z47NH 1