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BDBM33857

E3L001814
Internal ID: BDB001814
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001814/BDB001814.sdf
Basic Properties
Compound ID
E3L001814
Internal ID
BDB001814
Molecular formula
C15H14N4O4
Molecular weight
314.301000
Exact mass
314.101505
XLogP
1.8260
TPSA
105.4000
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 24.00000000 nM
5 activity record(s) imported
InChIKey
IBVNBVQKMBGFOA-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1OC
Aliases
BDBM33857 (preferred) [5-Amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone (source_name) BDBM33857 (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:BDBM33857 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33857 Open - 10.7270/Q21G0JQS; 10.1016/j.ejmech.2017.08.056 PMID: 28918098
PubChem CID969825 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001814/BDB001814.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001814/BDB001814.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001814/BDB001814.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001814/BDB001814.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001814/BDB001814.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33857 IC50 320 nM Moderate DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33857 IC50 830 nM Moderate DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33857 IC50 430 nM Moderate DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33857 IC50 860 nM Moderate DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33857 IC50 24 nM High DOI: 10.7270/Q21G0JQS 1