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US11458138, Example 51

E3L027650
Internal ID: BDB027650
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027650/BDB027650.sdf
Basic Properties
Compound ID
E3L027650
Internal ID
BDB027650
Molecular formula
C18H19N5O
Molecular weight
321.384000
Exact mass
321.158960
XLogP
2.8038
TPSA
83.8200
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
SVGULJTZHBJDQN-UHFFFAOYSA-N
SMILES
OCC1(Nc2nc(-c3ccncc3)nc3cnccc23)CCCC1
Aliases
BDBM574220 (preferred) US11458138, Example 51 (source_name) BDBM574220 (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:BDBM574220 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574220 Open - 10.7270/Q21Z47NH
PubChem CID145744595 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OCC1(Nc2nc(-c3ccncc3)nc3cnccc23)CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027650/BDB027650.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027650/BDB027650.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027650/BDB027650.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027650/BDB027650.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027650/BDB027650.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574220 IC50 6 nM Very high DOI: 10.7270/Q21Z47NH 1