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(4-(Dimethylamino)phenyl)(morpholino)methanethione

E3L002559
Internal ID: BDB002559
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002559/BDB002559.sdf
Basic Properties
Compound ID
E3L002559
Internal ID
BDB002559
Molecular formula
C13H18N2OS
Molecular weight
250.367000
Exact mass
250.113984
XLogP
1.7603
TPSA
15.7100
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
17 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
VUUOTDMHABHTIG-UHFFFAOYSA-N
SMILES
CN(C)c1ccc(C(=S)N2CCOCC2)cc1
Aliases
BDBM45428 (preferred) (4-(Dimethylamino)phenyl)(morpholino)methanethione (source_name) BDBM45428 (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:BDBM45428 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45428 Open - 10.7270/Q21G0JQS
PubChem CID691987 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc(C(=S)N2CCOCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002559/BDB002559.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002559/BDB002559.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002559/BDB002559.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002559/BDB002559.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002559/BDB002559.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45428 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1