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Pentamidine

E3L002571
Internal ID: BDB002571
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002571/BDB002571.sdf
Basic Properties
Compound ID
E3L002571
Internal ID
BDB002571
Molecular formula
C19H24N4O2
Molecular weight
340.427000
Exact mass
340.189926
XLogP
2.8828
TPSA
118.2000
HBA / HBD
4 / 4
Rotatable bonds
10
Heavy atoms / rings
25 / 2
Activity summary
IC50 unknown 13699.00000000 nM
1 activity record(s) imported
InChIKey
XDRYMKDFEDOLFX-UHFFFAOYSA-N
SMILES
N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
Aliases
BDBM45440 (preferred) Pentamidine (source_name) BDBM45440 (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:BDBM45440 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45440 Open - 10.7270/Q21G0JQS
PubChem CID4735 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002571/BDB002571.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002571/BDB002571.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002571/BDB002571.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002571/BDB002571.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002571/BDB002571.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45440 IC50 13699 nM Low DOI: 10.7270/Q21G0JQS 1