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US11458138, Example 30

E3L027628
Internal ID: BDB027628
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027628/BDB027628.sdf
Basic Properties
Compound ID
E3L027628
Internal ID
BDB027628
Molecular formula
C22H28N6O2
Molecular weight
408.506000
Exact mass
408.227374
XLogP
3.2086
TPSA
101.9200
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 39.00000000 nM
1 activity record(s) imported
InChIKey
WXNKYOKEXMAFRY-UHFFFAOYSA-N
SMILES
CC(C)(CNCC(=O)OC(C)(C)C)Nc1nc(-c2ccncc2)nc2cnccc12
Aliases
BDBM574198 (preferred) US11458138, Example 30 (source_name) BDBM574198 (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:BDBM574198 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574198 Open - 10.7270/Q21Z47NH
PubChem CID135368334 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(CNCC(=O)OC(C)(C)C)Nc1nc(-c2ccncc2)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027628/BDB027628.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027628/BDB027628.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027628/BDB027628.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027628/BDB027628.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027628/BDB027628.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574198 IC50 39 nM High DOI: 10.7270/Q21Z47NH 1