< Back to small molecule database

US11458138, Example 139

E3L027739
Internal ID: BDB027739
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027739/BDB027739.sdf
Basic Properties
Compound ID
E3L027739
Internal ID
BDB027739
Molecular formula
C16H13ClF3N5
Molecular weight
367.762000
Exact mass
367.081158
XLogP
4.4930
TPSA
63.5900
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
GPKFECYSQTWZCI-UHFFFAOYSA-N
SMILES
CC(C)(Nc1nc(-c2ccncc2Cl)nc2cnccc12)C(F)(F)F
Aliases
BDBM574310 (preferred) US11458138, Example 139 (source_name) BDBM574310 (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:BDBM574310 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574310 Open - 10.7270/Q21Z47NH
PubChem CID135368320 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Nc1nc(-c2ccncc2Cl)nc2cnccc12)C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027739/BDB027739.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027739/BDB027739.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027739/BDB027739.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027739/BDB027739.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027739/BDB027739.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574310 IC50 3 nM Very high DOI: 10.7270/Q21Z47NH 1