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BDBM45558

E3L002688
Internal ID: BDB002688
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002688/BDB002688.sdf
Basic Properties
Compound ID
E3L002688
Internal ID
BDB002688
Molecular formula
C17H20N4O4S
Molecular weight
376.438000
Exact mass
376.120526
XLogP
3.2181
TPSA
106.6500
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
26 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
VXXSSODKNLNCPH-UHFFFAOYSA-N
SMILES
CCN(CC)c1ccc([CH+][N-]NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
Aliases
BDBM45558 (preferred) BDBM45558 (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:BDBM45558 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45558 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)c1ccc([CH+][N-]NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002688/BDB002688.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002688/BDB002688.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002688/BDB002688.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002688/BDB002688.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002688/BDB002688.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45558 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1