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BDBM33454

E3L001764
Internal ID: BDB001764
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001764/BDB001764.sdf
Basic Properties
Compound ID
E3L001764
Internal ID
BDB001764
Molecular formula
C14H12N4O3
Molecular weight
284.275000
Exact mass
284.090940
XLogP
1.8174
TPSA
96.1700
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 2848.00000000 nM
2 activity record(s) imported
InChIKey
VLVDOLXNKMIANU-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1
Aliases
BDBM33454 (preferred) (5-Amino-3-furan-2-yl-[1,2,4]triazol-1-yl)-(4-methoxy-phenyl)-methanone (source_name) BDBM33454 (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:BDBM33454 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33454 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID1084416 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001764/BDB001764.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001764/BDB001764.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001764/BDB001764.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001764/BDB001764.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001764/BDB001764.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33454 IC50 2848 nM Low DOI: 10.7270/Q21G0JQS 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33454 IC50 2848 nM Low DOI: 10.7270/Q2PV6HQB 1