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US11458138, Example 113

E3L027713
Internal ID: BDB027713
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027713/BDB027713.sdf
Basic Properties
Compound ID
E3L027713
Internal ID
BDB027713
Molecular formula
C25H24N6O2S
Molecular weight
472.574000
Exact mass
472.168145
XLogP
4.7973
TPSA
102.6600
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 235.00000000 nM
1 activity record(s) imported
InChIKey
WYVPBNVTWUFUIA-UHFFFAOYSA-N
SMILES
Cc1c(-c2nc(NC(C)(C)C)c3ccncc3n2)c2cccnc2n1S(=O)(=O)c1ccccc1
Aliases
BDBM574284 (preferred) US11458138, Example 113 (source_name) BDBM574284 (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:BDBM574284 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574284 Open - 10.7270/Q21Z47NH
PubChem CID137350580 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(-c2nc(NC(C)(C)C)c3ccncc3n2)c2cccnc2n1S(=O)(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027713/BDB027713.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027713/BDB027713.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027713/BDB027713.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027713/BDB027713.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027713/BDB027713.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574284 IC50 235 nM Moderate DOI: 10.7270/Q21Z47NH 1