< Back to small molecule database

US11458138, Example 85

E3L027685
Internal ID: BDB027685
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027685/BDB027685.sdf
Basic Properties
Compound ID
E3L027685
Internal ID
BDB027685
Molecular formula
C14H13N5O
Molecular weight
267.292000
Exact mass
267.112010
XLogP
1.4910
TPSA
83.8200
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
FWBXPERNFKQCFO-UHFFFAOYSA-N
SMILES
OCCNc1nc(-c2ccncc2)nc2cnccc12
Aliases
BDBM574256 (preferred) US11458138, Example 85 (source_name) BDBM574256 (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:BDBM574256 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574256 Open - 10.7270/Q21Z47NH
PubChem CID137350819 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OCCNc1nc(-c2ccncc2)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027685/BDB027685.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027685/BDB027685.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027685/BDB027685.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027685/BDB027685.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027685/BDB027685.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574256 IC50 25 nM High DOI: 10.7270/Q21Z47NH 1