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US11458138, Example 120

E3L027720
Internal ID: BDB027720
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027720/BDB027720.sdf
Basic Properties
Compound ID
E3L027720
Internal ID
BDB027720
Molecular formula
C17H18FN5
Molecular weight
311.364000
Exact mass
311.154624
XLogP
3.4606
TPSA
54.8000
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
KLKUFMUKDOLUBI-UHFFFAOYSA-N
SMILES
CCN(c1nc(-c2ccncc2F)nc2cnccc12)C(C)C
Aliases
BDBM574291 (preferred) US11458138, Example 120 (source_name) BDBM574291 (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:BDBM574291 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574291 Open - 10.7270/Q21Z47NH
PubChem CID145744591 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(c1nc(-c2ccncc2F)nc2cnccc12)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027720/BDB027720.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027720/BDB027720.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027720/BDB027720.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027720/BDB027720.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027720/BDB027720.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574291 IC50 10 nM Very high DOI: 10.7270/Q21Z47NH 1