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US11458138, Example 174

E3L027774
Internal ID: BDB027774
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027774/BDB027774.sdf
Basic Properties
Compound ID
E3L027774
Internal ID
BDB027774
Molecular formula
C15H14N6
Molecular weight
278.319000
Exact mass
278.127994
XLogP
2.4462
TPSA
76.4800
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 197.00000000 nM
1 activity record(s) imported
InChIKey
CNNVCYWSEFPDFU-UHFFFAOYSA-N
SMILES
CC1(Nc2nc(-c3ccnnc3)nc3cnccc23)CC1
Aliases
BDBM574345 (preferred) US11458138, Example 174 (source_name) BDBM574345 (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:BDBM574345 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574345 Open - 10.7270/Q21Z47NH
PubChem CID135368313 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(Nc2nc(-c3ccnnc3)nc3cnccc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027774/BDB027774.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027774/BDB027774.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027774/BDB027774.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027774/BDB027774.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027774/BDB027774.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574345 IC50 197 nM Moderate DOI: 10.7270/Q21Z47NH 1