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US20240343726, Example 46

E3L034882
Internal ID: BDB034882
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034882/BDB034882.sdf
Basic Properties
Compound ID
E3L034882
Internal ID
BDB034882
Molecular formula
C18H14N4O2S
Molecular weight
350.403000
Exact mass
350.083747
XLogP
3.1648
TPSA
72.2700
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 1770.00000000 nM
1 activity record(s) imported
InChIKey
NGUGANYXVRSOHK-UHFFFAOYSA-N
SMILES
COc1ccccc1-n1ccsc1=NC(=O)c1ccnc2[nH]ccc12
Aliases
BDBM701044 (preferred) US20240343726, Example 46 (source_name) BDBM701044 (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:BDBM701044 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701044 Open - 10.7270/Q2H136HZ
PubChem CID175679511 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-n1ccsc1=NC(=O)c1ccnc2[nH]ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034882/BDB034882.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034882/BDB034882.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034882/BDB034882.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034882/BDB034882.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034882/BDB034882.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701044 IC50 1770 nM Low DOI: 10.7270/Q2H136HZ 1