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US11458138, Example 253

E3L027802
Internal ID: BDB027802
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027802/BDB027802.sdf
Basic Properties
Compound ID
E3L027802
Internal ID
BDB027802
Molecular formula
C20H26N6O2
Molecular weight
382.468000
Exact mass
382.211724
XLogP
2.7180
TPSA
105.0800
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 85.00000000 nM
1 activity record(s) imported
InChIKey
MJYREJZSONKTGQ-UHFFFAOYSA-N
SMILES
CC(C)(C)Nc1nc(-c2ccncc2)nc2cncc(NCCOCCO)c12
Aliases
BDBM574373 (preferred) US11458138, Example 253 (source_name) BDBM574373 (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:BDBM574373 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574373 Open - 10.7270/Q21Z47NH
PubChem CID135368390 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)Nc1nc(-c2ccncc2)nc2cncc(NCCOCCO)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027802/BDB027802.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027802/BDB027802.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027802/BDB027802.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027802/BDB027802.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027802/BDB027802.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574373 IC50 85 nM High DOI: 10.7270/Q21Z47NH 1