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(4-Morpholin-4-yl-1,2,5-thiadiazol-3-yl) benzoate

E3L001779
Internal ID: BDB001779
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001779/BDB001779.sdf
Basic Properties
Compound ID
E3L001779
Internal ID
BDB001779
Molecular formula
C13H13N3O3S
Molecular weight
291.332000
Exact mass
291.067762
XLogP
1.5939
TPSA
64.5500
HBA / HBD
7 / 0
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 4383.00000000 nM
1 activity record(s) imported
InChIKey
RQOPSFJRTNGANZ-UHFFFAOYSA-N
SMILES
O=C(Oc1nsnc1N1CCOCC1)c1ccccc1
Aliases
BDBM33469 (preferred) (4-Morpholin-4-yl-1,2,5-thiadiazol-3-yl) benzoate (source_name) BDBM33469 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM33469 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33469 Open - 10.7270/Q2PV6HQB
PubChem CID674516 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Oc1nsnc1N1CCOCC1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001779/BDB001779.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001779/BDB001779.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001779/BDB001779.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001779/BDB001779.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001779/BDB001779.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33469 IC50 4383 nM Low DOI: 10.7270/Q2PV6HQB 1