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US11458138, Example 177

E3L027777
Internal ID: BDB027777
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027777/BDB027777.sdf
Basic Properties
Compound ID
E3L027777
Internal ID
BDB027777
Molecular formula
C14H14N6
Molecular weight
266.308000
Exact mass
266.127994
XLogP
2.3793
TPSA
79.3800
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 4
Activity summary
IC50 > 2500.00000000 nM
1 activity record(s) imported
InChIKey
KYOJYBUWMHUNGS-UHFFFAOYSA-N
SMILES
CC1(Nc2nc(-c3cnc[nH]3)nc3cnccc23)CC1
Aliases
BDBM574348 (preferred) US11458138, Example 177 (source_name) BDBM574348 (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:BDBM574348 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574348 Open - 10.7270/Q21Z47NH
PubChem CID135390677 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(Nc2nc(-c3cnc[nH]3)nc3cnccc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027777/BDB027777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027777/BDB027777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027777/BDB027777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027777/BDB027777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027777/BDB027777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574348 IC50 >2500 nM Low DOI: 10.7270/Q21Z47NH 1