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US11458138, Example 166

E3L027766
Internal ID: BDB027766
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027766/BDB027766.sdf
Basic Properties
Compound ID
E3L027766
Internal ID
BDB027766
Molecular formula
C17H22N6O
Molecular weight
326.404000
Exact mass
326.185509
XLogP
2.7664
TPSA
99.6100
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
LCMHVCYOECYAMC-UHFFFAOYSA-N
SMILES
CC(C)(O)CC(C)(C)Nc1nc(-c2cn[nH]c2)nc2cnccc12
Aliases
BDBM574337 (preferred) US11458138, Example 166 (source_name) BDBM574337 (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:BDBM574337 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574337 Open - 10.7270/Q21Z47NH
PubChem CID135368011 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)CC(C)(C)Nc1nc(-c2cn[nH]c2)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027766/BDB027766.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027766/BDB027766.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027766/BDB027766.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027766/BDB027766.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027766/BDB027766.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574337 IC50 14 nM High DOI: 10.7270/Q21Z47NH 1