< Back to small molecule database

US11458138, Example 36

E3L027634
Internal ID: BDB027634
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027634/BDB027634.sdf
Basic Properties
Compound ID
E3L027634
Internal ID
BDB027634
Molecular formula
C16H17N5O3
Molecular weight
327.344000
Exact mass
327.133139
XLogP
0.2144
TPSA
124.2800
HBA / HBD
8 / 4
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 199.00000000 nM
1 activity record(s) imported
InChIKey
ZOBZTNONBIVPBE-UHFFFAOYSA-N
SMILES
OCC(CO)(CO)Nc1nc(-c2ccncc2)nc2cnccc12
Aliases
BDBM574204 (preferred) US11458138, Example 36 (source_name) BDBM574204 (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:BDBM574204 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574204 Open - 10.7270/Q21Z47NH
PubChem CID135390582 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OCC(CO)(CO)Nc1nc(-c2ccncc2)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027634/BDB027634.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027634/BDB027634.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027634/BDB027634.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027634/BDB027634.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027634/BDB027634.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574204 IC50 199 nM Moderate DOI: 10.7270/Q21Z47NH 1