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BDBM701021

E3L034859
Internal ID: BDB034859
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034859/BDB034859.sdf
Basic Properties
Compound ID
E3L034859
Internal ID
BDB034859
Molecular formula
C16H17N3OS
Molecular weight
299.399000
Exact mass
299.109233
XLogP
2.5050
TPSA
45.5600
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 3780.00000000 nM
1 activity record(s) imported
InChIKey
SJMYQRBDRIVPNP-UHFFFAOYSA-N
SMILES
O=C(N=C1SCC2CCCCN12)C1=CCc2ncccc21
Aliases
BDBM701021 (preferred) BDBM701021 (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:BDBM701021 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701021 Open - 10.7270/Q2H136HZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N=C1SCC2CCCCN12)C1=CCc2ncccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034859/BDB034859.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034859/BDB034859.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034859/BDB034859.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034859/BDB034859.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034859/BDB034859.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701021 IC50 3780 nM Low DOI: 10.7270/Q2H136HZ 1