< Back to small molecule database

BDBM186918

E3L007884
Internal ID: BDB007884
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB007884/BDB007884.sdf
Basic Properties
Compound ID
E3L007884
Internal ID
BDB007884
Molecular formula
C25H24N4O
Molecular weight
396.494000
Exact mass
396.195011
XLogP
3.9871
TPSA
72.9400
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
WADOCDNXVIYFEL-UHFFFAOYSA-N
SMILES
NCc1ccc(CNC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)cc1
Aliases
BDBM186918 (preferred) US9670157, 84 1-Benzyl-3-phenyl-1H-pyrazole-4-carboxylic acid 4-aminomethyl-benzylamide (source_name) BDBM186918 (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:BDBM186918 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM186918 Open - 10.7270/Q2F769QG
PubChem CID90280333 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCc1ccc(CNC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007884/BDB007884.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007884/BDB007884.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007884/BDB007884.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007884/BDB007884.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007884/BDB007884.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM186918 IC50 >10000 nM Low DOI: 10.7270/Q2F769QG 1