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US11458138, Example 332

E3L027879
Internal ID: BDB027879
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027879/BDB027879.sdf
Basic Properties
Compound ID
E3L027879
Internal ID
BDB027879
Molecular formula
C19H27N7
Molecular weight
353.474000
Exact mass
353.232794
XLogP
3.1739
TPSA
82.6200
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 7.60000000 nM
1 activity record(s) imported
InChIKey
SHWYBGOPBDGSKM-UHFFFAOYSA-N
SMILES
Cc1n[nH]c(C)c1-c1nc(NC(C)(C)CCN(C)C)c2ccncc2n1
Aliases
BDBM574452 (preferred) US11458138, Example 332 (source_name) BDBM574452 (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:BDBM574452 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574452 Open - 10.7270/Q21Z47NH
PubChem CID137350805 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1n[nH]c(C)c1-c1nc(NC(C)(C)CCN(C)C)c2ccncc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027879/BDB027879.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027879/BDB027879.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027879/BDB027879.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027879/BDB027879.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027879/BDB027879.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574452 IC50 7.6 nM Very high DOI: 10.7270/Q21Z47NH 1