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BDBM40382

E3L002049
Internal ID: BDB002049
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002049/BDB002049.sdf
Basic Properties
Compound ID
E3L002049
Internal ID
BDB002049
Molecular formula
C12H12N2OS
Molecular weight
232.308000
Exact mass
232.067034
XLogP
2.5119
TPSA
34.8900
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
16 / 3
Activity summary
IC50 unknown 5393.00000000 nM
1 activity record(s) imported
InChIKey
YREXHXNSUMZDHN-UHFFFAOYSA-N
SMILES
O=C(c1csc2c1CCCC2)n1cccn1
Aliases
BDBM40382 (preferred) 1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-1H-pyrazole (source_name) BDBM40382 (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:BDBM40382 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40382 Open - 10.7270/Q2BC3WZZ
PubChem CID1245419 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1csc2c1CCCC2)n1cccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002049/BDB002049.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002049/BDB002049.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002049/BDB002049.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002049/BDB002049.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002049/BDB002049.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40382 IC50 5393 nM Low DOI: 10.7270/Q2BC3WZZ 1