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US11458138, Example 316

E3L027863
Internal ID: BDB027863
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027863/BDB027863.sdf
Basic Properties
Compound ID
E3L027863
Internal ID
BDB027863
Molecular formula
C22H28N6O2
Molecular weight
408.506000
Exact mass
408.227374
XLogP
4.0496
TPSA
101.9200
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
WQXZTZZVNQLVNE-UHFFFAOYSA-N
SMILES
CC(C)(CNC(=O)OC(C)(C)C)CNc1nc(-c2ccncc2)nc2cnccc12
Aliases
BDBM574436 (preferred) US11458138, Example 316 (source_name) BDBM574436 (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:BDBM574436 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574436 Open - 10.7270/Q21Z47NH
PubChem CID145744616 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(CNC(=O)OC(C)(C)C)CNc1nc(-c2ccncc2)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027863/BDB027863.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027863/BDB027863.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027863/BDB027863.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027863/BDB027863.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027863/BDB027863.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574436 IC50 42 nM High DOI: 10.7270/Q21Z47NH 1