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BDBM701017

E3L034855
Internal ID: BDB034855
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034855/BDB034855.sdf
Basic Properties
Compound ID
E3L034855
Internal ID
BDB034855
Molecular formula
C17H14N4OS
Molecular weight
322.393000
Exact mass
322.088832
XLogP
3.3125
TPSA
61.3500
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 570.00000000 nM
1 activity record(s) imported
InChIKey
XTNDCCVMMCXJIL-LVZFUZTISA-N
SMILES
O=C(/N=C1/SCCN1c1ccccc1)c1ccnc2[nH]ccc12
Aliases
BDBM701017 (preferred) BDBM701017 (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:BDBM701017 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701017 Open - 10.7270/Q2H136HZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(/N=C1/SCCN1c1ccccc1)c1ccnc2[nH]ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034855/BDB034855.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034855/BDB034855.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034855/BDB034855.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034855/BDB034855.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034855/BDB034855.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701017 IC50 570 nM Moderate DOI: 10.7270/Q2H136HZ 1