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US11458138, Example 72

E3L027672
Internal ID: BDB027672
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027672/BDB027672.sdf
Basic Properties
Compound ID
E3L027672
Internal ID
BDB027672
Molecular formula
C20H25N5
Molecular weight
335.455000
Exact mass
335.210996
XLogP
4.7135
TPSA
63.5900
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
CGCTZXKRODVTAN-UHFFFAOYSA-N
SMILES
CC(C)(C)CC(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12
Aliases
BDBM574243 (preferred) US11458138, Example 72 (source_name) BDBM574243 (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:BDBM574243 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574243 Open - 10.7270/Q21Z47NH
PubChem CID145744609 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)CC(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027672/BDB027672.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027672/BDB027672.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027672/BDB027672.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027672/BDB027672.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027672/BDB027672.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574243 IC50 4 nM Very high DOI: 10.7270/Q21Z47NH 1