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US11458138, Example 38

E3L027636
Internal ID: BDB027636
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027636/BDB027636.sdf
Basic Properties
Compound ID
E3L027636
Internal ID
BDB027636
Molecular formula
C21H16F3N5
Molecular weight
395.388000
Exact mass
395.135780
XLogP
4.6723
TPSA
63.5900
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 240.00000000 nM
1 activity record(s) imported
InChIKey
RZKZFFWUWPPNTB-UHFFFAOYSA-N
SMILES
FC(F)(F)C(Cc1ccccc1)Nc1nc(-c2ccncc2)nc2cnccc12
Aliases
BDBM574206 (preferred) US11458138, Example 38 (source_name) BDBM574206 (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:BDBM574206 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574206 Open - 10.7270/Q21Z47NH
PubChem CID135390228 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)C(Cc1ccccc1)Nc1nc(-c2ccncc2)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027636/BDB027636.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027636/BDB027636.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027636/BDB027636.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027636/BDB027636.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027636/BDB027636.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574206 IC50 240 nM Moderate DOI: 10.7270/Q21Z47NH 1