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US11458138, Example 45

E3L027643
Internal ID: BDB027643
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027643/BDB027643.sdf
Basic Properties
Compound ID
E3L027643
Internal ID
BDB027643
Molecular formula
C15H15N5O2S
Molecular weight
329.385000
Exact mass
329.094646
XLogP
2.2369
TPSA
97.7300
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 2500.00000000 nM
1 activity record(s) imported
InChIKey
UNFWVNMNQRHTOQ-UHFFFAOYSA-N
SMILES
CC(C)S(=O)(=O)Nc1nc(-c2ccncc2)nc2cnccc12
Aliases
BDBM574213 (preferred) US11458138, Example 45 (source_name) BDBM574213 (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:BDBM574213 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574213 Open - 10.7270/Q21Z47NH
PubChem CID145744598 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)S(=O)(=O)Nc1nc(-c2ccncc2)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027643/BDB027643.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027643/BDB027643.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027643/BDB027643.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027643/BDB027643.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027643/BDB027643.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574213 IC50 >2500 nM Low DOI: 10.7270/Q21Z47NH 1