< Back to small molecule database

1-(1-benzothien-3-ylcarbonyl)-1H-pyrazole

E3L001641
Internal ID: BDB001641
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001641/BDB001641.sdf
Basic Properties
Compound ID
E3L001641
Internal ID
BDB001641
Molecular formula
C12H8N2OS
Molecular weight
228.276000
Exact mass
228.035734
XLogP
2.7863
TPSA
34.8900
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
16 / 3
Activity summary
IC50 unknown 4026.00000000 nM
2 activity record(s) imported
InChIKey
PMDFFILEMKLIDC-UHFFFAOYSA-N
SMILES
O=C(c1csc2ccccc12)n1cccn1
Aliases
BDBM32791 (preferred) 1-(1-benzothien-3-ylcarbonyl)-1H-pyrazole (source_name) BDBM32791 (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:BDBM32791 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32791 Open - 10.7270/Q2BC3WZZ; 10.7270/Q21G0JQS
PubChem CID841465 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1csc2ccccc12)n1cccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001641/BDB001641.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001641/BDB001641.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001641/BDB001641.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001641/BDB001641.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001641/BDB001641.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32791 IC50 4026 nM Low DOI: 10.7270/Q2BC3WZZ 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32791 IC50 4026 nM Low DOI: 10.7270/Q21G0JQS 1