< Back to small molecule database

Pentyl (5-pentyl-1,3,4-thiadiazol-2-yl)carbamate

E3L002609
Internal ID: BDB002609
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002609/BDB002609.sdf
Basic Properties
Compound ID
E3L002609
Internal ID
BDB002609
Molecular formula
C13H23N3O2S
Molecular weight
285.413000
Exact mass
285.151098
XLogP
4.0095
TPSA
64.1100
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
19 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
MRNPJDJHYLFSFP-UHFFFAOYSA-N
SMILES
CCCCCOC(=O)Nc1nnc(CCCCC)s1
Aliases
BDBM45478 (preferred) Pentyl (5-pentyl-1,3,4-thiadiazol-2-yl)carbamate (source_name) BDBM45478 (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:BDBM45478 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45478 Open - 10.7270/Q21G0JQS
PubChem CID2207802 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCOC(=O)Nc1nnc(CCCCC)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002609/BDB002609.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002609/BDB002609.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002609/BDB002609.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002609/BDB002609.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002609/BDB002609.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45478 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1