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US11458138, Example 195

E3L027795
Internal ID: BDB027795
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027795/BDB027795.sdf
Basic Properties
Compound ID
E3L027795
Internal ID
BDB027795
Molecular formula
C16H20N6
Molecular weight
296.378000
Exact mass
296.174945
XLogP
2.9761
TPSA
68.5200
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
PQXFKRMUBABGND-UHFFFAOYSA-N
SMILES
CCn1cc(-c2nc(NCC(C)C)c3ccncc3n2)cn1
Aliases
BDBM574366 (preferred) US11458138, Example 195 (source_name) BDBM574366 (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:BDBM574366 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574366 Open - 10.7270/Q21Z47NH
PubChem CID137350570 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(-c2nc(NCC(C)C)c3ccncc3n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027795/BDB027795.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027795/BDB027795.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027795/BDB027795.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027795/BDB027795.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027795/BDB027795.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574366 IC50 >10000 nM Low DOI: 10.7270/Q21Z47NH 1