< Back to small molecule database

BDBM33879

E3L001817
Internal ID: BDB001817
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001817/BDB001817.sdf
Basic Properties
Compound ID
E3L001817
Internal ID
BDB001817
Molecular formula
C19H20N4O
Molecular weight
320.396000
Exact mass
320.163711
XLogP
4.1062
TPSA
50.1600
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
JQJPQKOORJUPQE-UHFFFAOYSA-N
SMILES
C=CCN(C(=O)Nc1ccc2c(c1)nc(C)n2C)c1ccccc1
Aliases
BDBM33879 (preferred) 3-(1,2-Dimethylbenzimidazol-5-yl)-1-phenyl-1-prop-2-enylurea (source_name) BDBM33879 (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:BDBM33879 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33879 Open - 10.7270/Q21G0JQS
PubChem CID893311 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCN(C(=O)Nc1ccc2c(c1)nc(C)n2C)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001817/BDB001817.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001817/BDB001817.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001817/BDB001817.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001817/BDB001817.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001817/BDB001817.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33879 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1