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BDBM33453

E3L001763
Internal ID: BDB001763
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001763/BDB001763.sdf
Basic Properties
Compound ID
E3L001763
Internal ID
BDB001763
Molecular formula
C10H10N4O2
Molecular weight
218.216000
Exact mass
218.080376
XLogP
0.5574
TPSA
83.0300
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 7588.00000000 nM
2 activity record(s) imported
InChIKey
GEWIUKZEFCKWDD-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)n2cnnc2N)cc1
Aliases
BDBM33453 (preferred) (3-Amino-[1,2,4]triazol-4-yl)-(4-methoxy-phenyl)-methanone (source_name) BDBM33453 (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:BDBM33453 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33453 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID2938648 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)n2cnnc2N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001763/BDB001763.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001763/BDB001763.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001763/BDB001763.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001763/BDB001763.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001763/BDB001763.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33453 IC50 7588 nM Low DOI: 10.7270/Q2PV6HQB 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33453 IC50 7588 nM Low DOI: 10.7270/Q21G0JQS 1