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US20240343726, Example 53

E3L034889
Internal ID: BDB034889
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034889/BDB034889.sdf
Basic Properties
Compound ID
E3L034889
Internal ID
BDB034889
Molecular formula
C19H16N4OS
Molecular weight
348.431000
Exact mass
348.104482
XLogP
3.5237
TPSA
63.0400
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 220.00000000 nM
1 activity record(s) imported
InChIKey
QKRQDTNKQHZPDW-UHFFFAOYSA-N
SMILES
Cc1csc(=NC(=O)c2ccnc3[nH]ccc23)n1Cc1ccccc1
Aliases
BDBM701051 (preferred) US20240343726, Example 53 (source_name) BDBM701051 (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:BDBM701051 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701051 Open - 10.7270/Q2H136HZ
PubChem CID167458112 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1csc(=NC(=O)c2ccnc3[nH]ccc23)n1Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034889/BDB034889.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034889/BDB034889.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034889/BDB034889.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034889/BDB034889.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034889/BDB034889.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701051 IC50 220 nM Moderate DOI: 10.7270/Q2H136HZ 1