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1-(3-Methoxyphenyl)-3-[2-(methylthio)phenyl]urea

E3L002739
Internal ID: BDB002739
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002739/BDB002739.sdf
Basic Properties
Compound ID
E3L002739
Internal ID
BDB002739
Molecular formula
C15H16N2O2S
Molecular weight
288.372000
Exact mass
288.093249
XLogP
4.0611
TPSA
50.3600
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
JTKXTGXHHYEMKU-UHFFFAOYSA-N
SMILES
COc1cccc(NC(=O)Nc2ccccc2SC)c1
Aliases
BDBM45609 (preferred) 1-(3-Methoxyphenyl)-3-[2-(methylthio)phenyl]urea (source_name) BDBM45609 (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:BDBM45609 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45609 Open - 10.7270/Q21G0JQS
PubChem CID6466475 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(NC(=O)Nc2ccccc2SC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002739/BDB002739.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002739/BDB002739.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002739/BDB002739.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002739/BDB002739.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002739/BDB002739.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45609 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1