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BDBM50457202

E3L056948
Internal ID: BDB056948
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB056948/BDB056948.sdf
Basic Properties
Compound ID
E3L056948
Internal ID
BDB056948
Molecular formula
C16H15N5O3
Molecular weight
325.328000
Exact mass
325.117489
XLogP
1.6280
TPSA
105.1500
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 160.00000000 nM
4 activity record(s) imported
InChIKey
TXTSSGLLPOYFAL-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)n2nc(-c3cccnc3)nc2N)cc1OC
Aliases
BDBM50457202 (preferred) 1H-1,2,4-Triazol-5-amine, 1-(3,4-dimethoxybenzoyl)-3-(3-pyridinyl)- (source_name) BDBM50457202 (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:BDBM50457202 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50457202 Open - 10.1016/j.ejmech.2017.08.056 PMID: 28918098
PubChem CID970336 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)n2nc(-c3cccnc3)nc2N)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056948/BDB056948.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056948/BDB056948.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056948/BDB056948.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056948/BDB056948.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056948/BDB056948.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50457202 IC50 1080 nM Low DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50457202 IC50 190 nM Moderate DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50457202 IC50 970 nM Moderate DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50457202 IC50 160 nM Moderate DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1