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US11458138, Example 56

E3L027655
Internal ID: BDB027655
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027655/BDB027655.sdf
Basic Properties
Compound ID
E3L027655
Internal ID
BDB027655
Molecular formula
C17H15N5O2
Molecular weight
321.340000
Exact mass
321.122575
XLogP
2.5060
TPSA
100.8900
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 1160.00000000 nM
1 activity record(s) imported
InChIKey
SSJDFYPBHPQTFR-UHFFFAOYSA-N
SMILES
O=C(O)C1(Nc2nc(-c3ccncc3)nc3cnccc23)CCC1
Aliases
BDBM574225 (preferred) US11458138, Example 56 (source_name) BDBM574225 (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:BDBM574225 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574225 Open - 10.7270/Q21Z47NH
PubChem CID145744580 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C1(Nc2nc(-c3ccncc3)nc3cnccc23)CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027655/BDB027655.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027655/BDB027655.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027655/BDB027655.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027655/BDB027655.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027655/BDB027655.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574225 IC50 1160 nM Low DOI: 10.7270/Q21Z47NH 1