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US11458138, Example 44

E3L027642
Internal ID: BDB027642
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027642/BDB027642.sdf
Basic Properties
Compound ID
E3L027642
Internal ID
BDB027642
Molecular formula
C16H12F3N5O2
Molecular weight
363.299000
Exact mass
363.094309
XLogP
2.9043
TPSA
100.8900
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 2500.00000000 nM
1 activity record(s) imported
InChIKey
QFNNCKXRUFCTPO-UHFFFAOYSA-N
SMILES
O=C(O)CC(Nc1nc(-c2ccncc2)nc2cnccc12)C(F)(F)F
Aliases
BDBM574212 (preferred) US11458138, Example 44 (source_name) BDBM574212 (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:BDBM574212 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574212 Open - 10.7270/Q21Z47NH
PubChem CID135368702 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CC(Nc1nc(-c2ccncc2)nc2cnccc12)C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027642/BDB027642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027642/BDB027642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027642/BDB027642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027642/BDB027642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027642/BDB027642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574212 IC50 >2500 nM Low DOI: 10.7270/Q21Z47NH 1