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US11458138, Example 156

E3L027756
Internal ID: BDB027756
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027756/BDB027756.sdf
Basic Properties
Compound ID
E3L027756
Internal ID
BDB027756
Molecular formula
C17H16N6
Molecular weight
304.357000
Exact mass
304.143645
XLogP
3.1856
TPSA
68.5200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
MKPAUCPBJPTBTK-UHFFFAOYSA-N
SMILES
CCCNc1nc(-n2ccc3ncccc32)nc2cnccc12
Aliases
BDBM574327 (preferred) US11458138, Example 156 (source_name) BDBM574327 (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:BDBM574327 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574327 Open - 10.7270/Q21Z47NH
PubChem CID137350810 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCNc1nc(-n2ccc3ncccc32)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027756/BDB027756.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027756/BDB027756.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027756/BDB027756.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027756/BDB027756.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027756/BDB027756.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574327 IC50 6 nM Very high DOI: 10.7270/Q21Z47NH 1