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US11458138, Example 331

E3L027878
Internal ID: BDB027878
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027878/BDB027878.sdf
Basic Properties
Compound ID
E3L027878
Internal ID
BDB027878
Molecular formula
C19H23FN6
Molecular weight
354.433000
Exact mass
354.196823
XLogP
3.3681
TPSA
66.8300
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
FRLQLTXVVWDXLN-UHFFFAOYSA-N
SMILES
CN(C)CCC(C)(C)Nc1nc(-c2ccnc(F)c2)nc2cnccc12
Aliases
BDBM574451 (preferred) US11458138, Example 331 (source_name) BDBM574451 (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:BDBM574451 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574451 Open - 10.7270/Q21Z47NH
PubChem CID135390229 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCC(C)(C)Nc1nc(-c2ccnc(F)c2)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027878/BDB027878.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027878/BDB027878.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027878/BDB027878.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027878/BDB027878.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027878/BDB027878.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574451 IC50 10 nM Very high DOI: 10.7270/Q21Z47NH 1