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US11458138, Example 160

E3L027760
Internal ID: BDB027760
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027760/BDB027760.sdf
Basic Properties
Compound ID
E3L027760
Internal ID
BDB027760
Molecular formula
C19H26N6O
Molecular weight
354.458000
Exact mass
354.216809
XLogP
3.3832
TPSA
99.6100
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 24.00000000 nM
1 activity record(s) imported
InChIKey
DWYBSXJVGDGHTK-UHFFFAOYSA-N
SMILES
Cc1n[nH]c(C)c1-c1nc(NC(C)(C)CC(C)(C)O)c2ccncc2n1
Aliases
BDBM574331 (preferred) US11458138, Example 160 (source_name) BDBM574331 (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:BDBM574331 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574331 Open - 10.7270/Q21Z47NH
PubChem CID135368018 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)CC(C)(C)O)c2ccncc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027760/BDB027760.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027760/BDB027760.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027760/BDB027760.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027760/BDB027760.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027760/BDB027760.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574331 IC50 24 nM High DOI: 10.7270/Q21Z47NH 1