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BDBM45458

E3L002589
Internal ID: BDB002589
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002589/BDB002589.sdf
Basic Properties
Compound ID
E3L002589
Internal ID
BDB002589
Molecular formula
C14H13N3O3S
Molecular weight
303.343000
Exact mass
303.067762
XLogP
3.7700
TPSA
92.8200
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
21 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CONHBNHIYPPSDW-UHFFFAOYSA-N
SMILES
C[O+]=N[CH-]c1ccc(Sc2ccccc2N)c([N+](=O)[O-])c1
Aliases
BDBM45458 (preferred) BDBM45458 (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:BDBM45458 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45458 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[O+]=N[CH-]c1ccc(Sc2ccccc2N)c([N+](=O)[O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002589/BDB002589.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002589/BDB002589.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002589/BDB002589.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002589/BDB002589.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002589/BDB002589.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45458 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1