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Gabexate

E3L045833
Internal ID: BDB045833
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB045833/BDB045833.sdf
Basic Properties
Compound ID
E3L045833
Internal ID
BDB045833
Molecular formula
C16H23N3O4
Molecular weight
321.377000
Exact mass
321.168856
XLogP
1.8122
TPSA
114.5000
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
23 / 1
Activity summary
Ki unknown 2920.00000000 nM
1 activity record(s) imported
InChIKey
YKGYIDJEEQRWQH-UHFFFAOYSA-N
SMILES
CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1
Aliases
BDBM50104435 (preferred) Gabexate (source_name) BDBM50104435 (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:BDBM50104435 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50104435 Open - 10.1016/j.ejmech.2020.112753 PMID: 32883641
PubChem CID3447 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045833/BDB045833.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045833/BDB045833.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045833/BDB045833.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045833/BDB045833.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045833/BDB045833.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50104435 Ki 2920 nM Low DOI: 10.1016/j.ejmech.2020.112753
PMID: 32883641 		1