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(3,5-dimethyl-1H-pyrazol-1-yl)(furan-2-yl)methanone

E3L056957
Internal ID: BDB056957
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB056957/BDB056957.sdf
Basic Properties
Compound ID
E3L056957
Internal ID
BDB056957
Molecular formula
C10H10N2O2
Molecular weight
190.202000
Exact mass
190.074228
XLogP
1.7814
TPSA
48.0300
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
14 / 2
Activity summary
IC50 unknown 43590.00000000 nM
1 activity record(s) imported
InChIKey
LLJSRUPSMPLORG-UHFFFAOYSA-N
SMILES
Cc1cc(C)n(C(=O)c2ccco2)n1
Aliases
BDBM50457211 (preferred) (3,5-dimethyl-1H-pyrazol-1-yl)(furan-2-yl)methanone (source_name) BDBM50457211 (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:BDBM50457211 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50457211 Open - 10.1016/j.ejmech.2017.08.056 PMID: 28918098
PubChem CID786123 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)n(C(=O)c2ccco2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056957/BDB056957.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056957/BDB056957.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056957/BDB056957.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056957/BDB056957.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056957/BDB056957.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50457211 IC50 43590 nM Low DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1