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BDBM701083

E3L034921
Internal ID: BDB034921
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034921/BDB034921.sdf
Basic Properties
Compound ID
E3L034921
Internal ID
BDB034921
Molecular formula
C18H14N4OS
Molecular weight
334.404000
Exact mass
334.088832
XLogP
3.5166
TPSA
52.1800
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 900.00000000 nM
1 activity record(s) imported
InChIKey
NLAGHJGMSZOPDY-UHFFFAOYSA-N
SMILES
O=C(N=c1sccn1Cc1ccccc1)n1ccc2ncccc21
Aliases
BDBM701083 (preferred) BDBM701083 (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:BDBM701083 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701083 Open - 10.7270/Q2H136HZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N=c1sccn1Cc1ccccc1)n1ccc2ncccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034921/BDB034921.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034921/BDB034921.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034921/BDB034921.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034921/BDB034921.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034921/BDB034921.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701083 IC50 900 nM Moderate DOI: 10.7270/Q2H136HZ 1