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1-(thiophen-2-ylmethyl)-1H-pyrazol-5-amine

E3L002693
Internal ID: BDB002693
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002693/BDB002693.sdf
Basic Properties
Compound ID
E3L002693
Internal ID
BDB002693
Molecular formula
C8H9N3S
Molecular weight
179.248000
Exact mass
179.051718
XLogP
1.5751
TPSA
43.8400
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
12 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
KFEVMOCBDLBBKX-UHFFFAOYSA-N
SMILES
Nc1ccnn1Cc1cccs1
Aliases
BDBM45563 (preferred) 1-(thiophen-2-ylmethyl)-1H-pyrazol-5-amine (source_name) BDBM45563 (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:BDBM45563 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45563 Open - 10.7270/Q21G0JQS
PubChem CID2517659 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccnn1Cc1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002693/BDB002693.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002693/BDB002693.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002693/BDB002693.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002693/BDB002693.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002693/BDB002693.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45563 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1