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BDBM701085

E3L034923
Internal ID: BDB034923
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034923/BDB034923.sdf
Basic Properties
Compound ID
E3L034923
Internal ID
BDB034923
Molecular formula
C18H20N4OS
Molecular weight
340.452000
Exact mass
340.135782
XLogP
4.2819
TPSA
52.1800
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 7.30000000 nM
1 activity record(s) imported
InChIKey
MRCFSYNHEMEMPX-UHFFFAOYSA-N
SMILES
Cc1csc(=NC(=O)n2ccc3ncccc32)n1C1CCCCC1
Aliases
BDBM701085 (preferred) BDBM701085 (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:BDBM701085 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701085 Open - 10.7270/Q2H136HZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1csc(=NC(=O)n2ccc3ncccc32)n1C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034923/BDB034923.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034923/BDB034923.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034923/BDB034923.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034923/BDB034923.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034923/BDB034923.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component
BindingDB:BDBM701085 IC50 7.3 nM Very high DOI: 10.7270/Q2H136HZ 1