< Back to small molecule database

US11458138, Example 136

E3L027736
Internal ID: BDB027736
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027736/BDB027736.sdf
Basic Properties
Compound ID
E3L027736
Internal ID
BDB027736
Molecular formula
C16H13F4N5
Molecular weight
351.307000
Exact mass
351.110708
XLogP
3.6129
TPSA
54.8000
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
NWTRZYRGCGNAAN-VIFPVBQESA-N
SMILES
C[C@H](N(C)c1nc(-c2ccncc2F)nc2cnccc12)C(F)(F)F
Aliases
BDBM574307 (preferred) US11458138, Example 136 (source_name) BDBM574307 (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:BDBM574307 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574307 Open - 10.7270/Q21Z47NH
PubChem CID137350573 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](N(C)c1nc(-c2ccncc2F)nc2cnccc12)C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027736/BDB027736.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027736/BDB027736.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027736/BDB027736.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027736/BDB027736.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027736/BDB027736.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574307 IC50 2 nM Very high DOI: 10.7270/Q21Z47NH 1