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US11458138, Example 22

E3L027620
Internal ID: BDB027620
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027620/BDB027620.sdf
Basic Properties
Compound ID
E3L027620
Internal ID
BDB027620
Molecular formula
C18H21N5O2S
Molecular weight
371.466000
Exact mass
371.141596
XLogP
2.7120
TPSA
97.7300
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
QDAKMSNBCYZPNH-UHFFFAOYSA-N
SMILES
CC(C)(CCS(C)(=O)=O)Nc1nc(-c2ccncc2)nc2cnccc12
Aliases
BDBM574190 (preferred) US11458138, Example 22 (source_name) BDBM574190 (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:BDBM574190 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574190 Open - 10.7270/Q21Z47NH
PubChem CID145744557 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(CCS(C)(=O)=O)Nc1nc(-c2ccncc2)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027620/BDB027620.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027620/BDB027620.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027620/BDB027620.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027620/BDB027620.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027620/BDB027620.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574190 IC50 7 nM Very high DOI: 10.7270/Q21Z47NH 1