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US11458138, Example 324

E3L027871
Internal ID: BDB027871
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027871/BDB027871.sdf
Basic Properties
Compound ID
E3L027871
Internal ID
BDB027871
Molecular formula
C13H15N7O
Molecular weight
285.311000
Exact mass
285.133808
XLogP
1.8674
TPSA
115.6400
HBA / HBD
8 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
ZPTLTQXUNFJSNB-UHFFFAOYSA-N
SMILES
CC(C)(C)Nc1nc(-c2nonc2N)nc2cnccc12
Aliases
BDBM574444 (preferred) US11458138, Example 324 (source_name) BDBM574444 (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:BDBM574444 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574444 Open - 10.7270/Q21Z47NH
PubChem CID135368294 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)Nc1nc(-c2nonc2N)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027871/BDB027871.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027871/BDB027871.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027871/BDB027871.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027871/BDB027871.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027871/BDB027871.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574444 IC50 10 nM Very high DOI: 10.7270/Q21Z47NH 1