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US11458138, Example 86

E3L027686
Internal ID: BDB027686
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027686/BDB027686.sdf
Basic Properties
Compound ID
E3L027686
Internal ID
BDB027686
Molecular formula
C13H11N5
Molecular weight
237.266000
Exact mass
237.101445
XLogP
2.1285
TPSA
63.5900
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
YROLCTGOACBMNL-UHFFFAOYSA-N
SMILES
CNc1nc(-c2ccncc2)nc2cnccc12
Aliases
BDBM574257 (preferred) US11458138, Example 86 (source_name) BDBM574257 (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:BDBM574257 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574257 Open - 10.7270/Q21Z47NH
PubChem CID145744594 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1nc(-c2ccncc2)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027686/BDB027686.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027686/BDB027686.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027686/BDB027686.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027686/BDB027686.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027686/BDB027686.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574257 IC50 26 nM High DOI: 10.7270/Q21Z47NH 1