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US20240343726, Example 3

E3L034842
Internal ID: BDB034842
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034842/BDB034842.sdf
Basic Properties
Compound ID
E3L034842
Internal ID
BDB034842
Molecular formula
C18H14ClN3OS
Molecular weight
355.850000
Exact mass
355.054611
XLogP
4.4938
TPSA
48.9900
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 0.29700000 nM
1 activity record(s) imported
InChIKey
WBLDLKQPVUSRIW-YVLHZVERSA-N
SMILES
O=C(/C=C1\SCCN1c1ccccc1Cl)c1c[nH]c2ncccc12
Aliases
BDBM701004 (preferred) US20240343726, Example 3 (source_name) BDBM701004 (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:BDBM701004 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701004 Open - 10.7270/Q2H136HZ
PubChem CID176732635 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(/C=C1\SCCN1c1ccccc1Cl)c1c[nH]c2ncccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034842/BDB034842.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034842/BDB034842.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034842/BDB034842.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034842/BDB034842.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034842/BDB034842.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701004 IC50 0.297 nM Very high DOI: 10.7270/Q2H136HZ 1