< Back to small molecule database

N-(3-methoxyphenyl)-N'-3-pyridinylurea

E3L002723
Internal ID: BDB002723
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002723/BDB002723.sdf
Basic Properties
Compound ID
E3L002723
Internal ID
BDB002723
Molecular formula
C13H13N3O2
Molecular weight
243.266000
Exact mass
243.100777
XLogP
2.7342
TPSA
63.2500
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GKIAWSXZHIOODH-UHFFFAOYSA-N
SMILES
COc1cccc(NC(=O)Nc2cccnc2)c1
Aliases
BDBM45593 (preferred) N-(3-methoxyphenyl)-N'-3-pyridinylurea (source_name) BDBM45593 (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:BDBM45593 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45593 Open - 10.7270/Q21G0JQS
PubChem CID1297960 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(NC(=O)Nc2cccnc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002723/BDB002723.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002723/BDB002723.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002723/BDB002723.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002723/BDB002723.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002723/BDB002723.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45593 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1