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US20240343726, Example 69

E3L034904
Internal ID: BDB034904
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034904/BDB034904.sdf
Basic Properties
Compound ID
E3L034904
Internal ID
BDB034904
Molecular formula
C20H25N5OS
Molecular weight
383.521000
Exact mass
383.177981
XLogP
3.7338
TPSA
66.2800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 1.80000000 nM
1 activity record(s) imported
InChIKey
HHLRPLQSHBOFHM-UHFFFAOYSA-N
SMILES
CN(C)Cc1csc(=NC(=O)c2c[nH]c3ncccc23)n1C1CCCCC1
Aliases
BDBM701066 (preferred) US20240343726, Example 69 (source_name) BDBM701066 (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:BDBM701066 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701066 Open - 10.7270/Q2H136HZ
PubChem CID167458119 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1csc(=NC(=O)c2c[nH]c3ncccc23)n1C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034904/BDB034904.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034904/BDB034904.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034904/BDB034904.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034904/BDB034904.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034904/BDB034904.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701066 IC50 1.8 nM Very high DOI: 10.7270/Q2H136HZ 1