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US11458138, Example 184

E3L027784
Internal ID: BDB027784
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027784/BDB027784.sdf
Basic Properties
Compound ID
E3L027784
Internal ID
BDB027784
Molecular formula
C15H18N6
Molecular weight
282.351000
Exact mass
282.159295
XLogP
2.6357
TPSA
68.5200
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
JOTDGVJXVZVRAJ-UHFFFAOYSA-N
SMILES
Cn1nccc1-c1nc(NC(C)(C)C)c2ccncc2n1
Aliases
BDBM574355 (preferred) US11458138, Example 184 (source_name) BDBM574355 (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:BDBM574355 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574355 Open - 10.7270/Q21Z47NH
PubChem CID137350742 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nccc1-c1nc(NC(C)(C)C)c2ccncc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027784/BDB027784.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027784/BDB027784.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027784/BDB027784.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027784/BDB027784.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027784/BDB027784.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574355 IC50 4 nM Very high DOI: 10.7270/Q21Z47NH 1