< Back to small molecule database

US11458138, Example 322

E3L027869
Internal ID: BDB027869
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027869/BDB027869.sdf
Basic Properties
Compound ID
E3L027869
Internal ID
BDB027869
Molecular formula
C18H19N5O2
Molecular weight
337.383000
Exact mass
337.153875
XLogP
2.8404
TPSA
89.8900
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
SMOQHGUVRZLAPT-UHFFFAOYSA-N
SMILES
CCOC(=O)C(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12
Aliases
BDBM574442 (preferred) US11458138, Example 322 (source_name) BDBM574442 (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:BDBM574442 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574442 Open - 10.7270/Q21Z47NH
PubChem CID145744607 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027869/BDB027869.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027869/BDB027869.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027869/BDB027869.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027869/BDB027869.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027869/BDB027869.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574442 IC50 29 nM High DOI: 10.7270/Q21Z47NH 1