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1-(3,4-dimethoxybenzoyl)-3,5-dimethyl-1H-pyrazole

E3L002537
Internal ID: BDB002537
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002537/BDB002537.sdf
Basic Properties
Compound ID
E3L002537
Internal ID
BDB002537
Molecular formula
C14H16N2O3
Molecular weight
260.293000
Exact mass
260.116092
XLogP
2.2056
TPSA
53.3500
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 13505.00000000 nM
1 activity record(s) imported
InChIKey
HQUSXGZKUOWKDF-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)n2nc(C)cc2C)cc1OC
Aliases
BDBM45406 (preferred) 1-(3,4-dimethoxybenzoyl)-3,5-dimethyl-1H-pyrazole (source_name) BDBM45406 (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:BDBM45406 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45406 Open - 10.7270/Q21G0JQS
PubChem CID753833 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)n2nc(C)cc2C)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002537/BDB002537.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002537/BDB002537.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002537/BDB002537.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002537/BDB002537.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002537/BDB002537.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45406 IC50 13505 nM Low DOI: 10.7270/Q21G0JQS 1