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BDBM50457206

E3L056952
Internal ID: BDB056952
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB056952/BDB056952.sdf
Basic Properties
Compound ID
E3L056952
Internal ID
BDB056952
Molecular formula
C15H13N5O2
Molecular weight
295.302000
Exact mass
295.106925
XLogP
1.6194
TPSA
95.9200
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 50.00000000 nM
4 activity record(s) imported
InChIKey
AKDDPMDJFJJCDW-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)n2nc(-c3cccnc3)nc2N)cc1
Aliases
BDBM50457206 (preferred) [5-amino-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl](4-methoxyphenyl)methanone (source_name) BDBM50457206 (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:BDBM50457206 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50457206 Open - 10.1016/j.ejmech.2017.08.056 PMID: 28918098
PubChem CID971729 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)n2nc(-c3cccnc3)nc2N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056952/BDB056952.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056952/BDB056952.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056952/BDB056952.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056952/BDB056952.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056952/BDB056952.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50457206 IC50 1190 nM Low DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50457206 IC50 50 nM High DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50457206 IC50 1230 nM Low DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50457206 IC50 400 nM Moderate DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1