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US11458138, Example 121

E3L027721
Internal ID: BDB027721
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027721/BDB027721.sdf
Basic Properties
Compound ID
E3L027721
Internal ID
BDB027721
Molecular formula
C19H23F3N6O2
Molecular weight
424.427000
Exact mass
424.183459
XLogP
3.4117
TPSA
108.8400
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
DPGFQGKHNLBSLC-UHFFFAOYSA-N
SMILES
CC(C)(O)COCC(C)(C)Nc1nc(-c2c[nH]nc2C(F)(F)F)nc2cnccc12
Aliases
BDBM574292 (preferred) US11458138, Example 121 (source_name) BDBM574292 (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:BDBM574292 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574292 Open - 10.7270/Q21Z47NH
PubChem CID137350488 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)COCC(C)(C)Nc1nc(-c2c[nH]nc2C(F)(F)F)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027721/BDB027721.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027721/BDB027721.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027721/BDB027721.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027721/BDB027721.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027721/BDB027721.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574292 IC50 14 nM High DOI: 10.7270/Q21Z47NH 1