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US11458138, Example 161

E3L027761
Internal ID: BDB027761
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027761/BDB027761.sdf
Basic Properties
Compound ID
E3L027761
Internal ID
BDB027761
Molecular formula
C16H15N7
Molecular weight
305.345000
Exact mass
305.138893
XLogP
2.7850
TPSA
92.2700
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
YLKBMNQDDNWYHJ-UHFFFAOYSA-N
SMILES
CCCNc1nc(-c2c[nH]c3ncncc23)nc2cnccc12
Aliases
BDBM574332 (preferred) US11458138, Example 161 (source_name) BDBM574332 (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:BDBM574332 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574332 Open - 10.7270/Q21Z47NH
PubChem CID135368305 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCNc1nc(-c2c[nH]c3ncncc23)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027761/BDB027761.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027761/BDB027761.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027761/BDB027761.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027761/BDB027761.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027761/BDB027761.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574332 IC50 25 nM High DOI: 10.7270/Q21Z47NH 1