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BDBM701023

E3L034861
Internal ID: BDB034861
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034861/BDB034861.sdf
Basic Properties
Compound ID
E3L034861
Internal ID
BDB034861
Molecular formula
C17H12N4O2S
Molecular weight
336.376000
Exact mass
336.068097
XLogP
2.8391
TPSA
78.4200
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 224.00000000 nM
1 activity record(s) imported
InChIKey
LXDWBSZQYJRZOA-LVZFUZTISA-N
SMILES
O=C(/N=C1/SCC(=O)N1c1ccccc1)c1c[nH]c2ncccc12
Aliases
BDBM701023 (preferred) BDBM701023 (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:BDBM701023 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701023 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/SCC(=O)N1c1ccccc1)c1c[nH]c2ncccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034861/BDB034861.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034861/BDB034861.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034861/BDB034861.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034861/BDB034861.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034861/BDB034861.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701023 IC50 224 nM Moderate DOI: 10.7270/Q2H136HZ 1