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BDBM45474

E3L002605
Internal ID: BDB002605
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002605/BDB002605.sdf
Basic Properties
Compound ID
E3L002605
Internal ID
BDB002605
Molecular formula
C18H20N4O3S
Molecular weight
372.450000
Exact mass
372.125611
XLogP
3.3802
TPSA
88.7900
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
26 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
BJWONPQIIOGGNY-UHFFFAOYSA-N
SMILES
CC(C)Oc1ccc(CNC(=S)NN=Cc2ccc([N+](=O)[O-])cc2)cc1
Aliases
BDBM45474 (preferred) BDBM45474 (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:BDBM45474 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45474 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Oc1ccc(CNC(=S)NN=Cc2ccc([N+](=O)[O-])cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002605/BDB002605.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002605/BDB002605.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002605/BDB002605.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002605/BDB002605.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002605/BDB002605.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45474 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1