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US11458138, Example 131

E3L027731
Internal ID: BDB027731
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027731/BDB027731.sdf
Basic Properties
Compound ID
E3L027731
Internal ID
BDB027731
Molecular formula
C17H15ClF3N5
Molecular weight
381.789000
Exact mass
381.096808
XLogP
4.9694
TPSA
63.5900
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 833.00000000 nM
1 activity record(s) imported
InChIKey
CWHJYWBPKDUCHD-UHFFFAOYSA-N
SMILES
CC(C)(C)Nc1nc(-c2cc(Cl)ncc2C(F)(F)F)nc2cnccc12
Aliases
BDBM574302 (preferred) US11458138, Example 131 (source_name) BDBM574302 (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:BDBM574302 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574302 Open - 10.7270/Q21Z47NH
PubChem CID135368302 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)Nc1nc(-c2cc(Cl)ncc2C(F)(F)F)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027731/BDB027731.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027731/BDB027731.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027731/BDB027731.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027731/BDB027731.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027731/BDB027731.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574302 IC50 >833 nM Uncertain DOI: 10.7270/Q21Z47NH 1