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US11458138, Example 182

E3L027782
Internal ID: BDB027782
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027782/BDB027782.sdf
Basic Properties
Compound ID
E3L027782
Internal ID
BDB027782
Molecular formula
C12H12N8
Molecular weight
268.284000
Exact mass
268.118492
XLogP
1.1693
TPSA
105.1600
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
VBRSIZGFUHKGKX-UHFFFAOYSA-N
SMILES
CC1(Nc2nc(-c3nn[nH]n3)nc3cnccc23)CC1
Aliases
BDBM574353 (preferred) US11458138, Example 182 (source_name) BDBM574353 (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:BDBM574353 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574353 Open - 10.7270/Q21Z47NH
PubChem CID137350640 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(Nc2nc(-c3nn[nH]n3)nc3cnccc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027782/BDB027782.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027782/BDB027782.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027782/BDB027782.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027782/BDB027782.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027782/BDB027782.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574353 IC50 >10000 nM Low DOI: 10.7270/Q21Z47NH 1