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Aplithianine A

E3L064207
Internal ID: BDB064207
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB064207/BDB064207.sdf
Basic Properties
Compound ID
E3L064207
Internal ID
BDB064207
Molecular formula
C13H13N7S
Molecular weight
299.363000
Exact mass
299.095314
XLogP
1.6382
TPSA
75.5200
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 64.00000000 nM
1 activity record(s) imported
InChIKey
IEDDDZFQZKDRBJ-UHFFFAOYSA-N
SMILES
Cn1cncc1C1=CN(c2ncnc3[nH]cnc23)CCS1
Aliases
BDBM50630232 (preferred) Aplithianine A (source_name) BDBM50630232 (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:BDBM50630232 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50630232 Open - 10.1021/acs.jnatprod.3c00394 PMID: 37843072
PubChem CID168665407 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cncc1C1=CN(c2ncnc3[nH]cnc23)CCS1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064207/BDB064207.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064207/BDB064207.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064207/BDB064207.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064207/BDB064207.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064207/BDB064207.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM50630232 IC50 64 nM High DOI: 10.1021/acs.jnatprod.3c00394
PMID: 37843072 		1