< Back to small molecule database

US11458138, Example 333

E3L027880
Internal ID: BDB027880
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027880/BDB027880.sdf
Basic Properties
Compound ID
E3L027880
Internal ID
BDB027880
Molecular formula
C18H22F3N7
Molecular weight
393.417000
Exact mass
393.188878
XLogP
3.5759
TPSA
82.6200
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 2.30000000 nM
1 activity record(s) imported
InChIKey
GRPMEXOJKIUSID-UHFFFAOYSA-N
SMILES
CN(C)CCC(C)(C)Nc1nc(-c2c[nH]nc2C(F)(F)F)nc2cnccc12
Aliases
BDBM574453 (preferred) US11458138, Example 333 (source_name) BDBM574453 (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:BDBM574453 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574453 Open - 10.7270/Q21Z47NH
PubChem CID145744608 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCC(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/BDB027880/BDB027880.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027880/BDB027880.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027880/BDB027880.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027880/BDB027880.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027880/BDB027880.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574453 IC50 2.3 nM Very high DOI: 10.7270/Q21Z47NH 1