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[[5-(4-Chlorophenyl)furan-2-yl]methylideneamino]urea

E3L046016
Internal ID: BDB046016
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB046016/BDB046016.sdf
Basic Properties
Compound ID
E3L046016
Internal ID
BDB046016
Molecular formula
C12H10ClN3O2
Molecular weight
263.684000
Exact mass
263.046154
XLogP
2.6022
TPSA
80.6200
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 570.00000000 nM
1 activity record(s) imported
InChIKey
ANUWWIQYOYPMTQ-UHFFFAOYSA-N
SMILES
NC(=O)NN=Cc1ccc(-c2ccc(Cl)cc2)o1
Aliases
BDBM50114642 (preferred) [[5-(4-Chlorophenyl)furan-2-yl]methylideneamino]urea (source_name) BDBM50114642 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9BQA1 WDR77;MEP50;WD45;HKMT1069;Nbla10071
Methylosome protein WDR77		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50114642 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50114642 Open - 10.1016/j.bmcl.2018.03.087 PMID: 29628326
PubChem CID841810 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)NN=Cc1ccc(-c2ccc(Cl)cc2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046016/BDB046016.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046016/BDB046016.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046016/BDB046016.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046016/BDB046016.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046016/BDB046016.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50114642 IC50 570 nM Moderate DOI: 10.1016/j.bmcl.2018.03.087
PMID: 29628326 		1