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BDBM45404

E3L002535
Internal ID: BDB002535
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002535/BDB002535.sdf
Basic Properties
Compound ID
E3L002535
Internal ID
BDB002535
Molecular formula
C16H14N4O2
Molecular weight
294.314000
Exact mass
294.111676
XLogP
2.2244
TPSA
83.0300
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 2241.00000000 nM
1 activity record(s) imported
InChIKey
XFOFNRPAKUBICP-UHFFFAOYSA-N
SMILES
COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1N
Aliases
BDBM45404 (preferred) (5-Amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methoxyphenyl)methanone (source_name) BDBM45404 (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:BDBM45404 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45404 Open - 10.7270/Q21G0JQS
PubChem CID895500 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002535/BDB002535.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002535/BDB002535.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002535/BDB002535.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002535/BDB002535.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002535/BDB002535.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45404 IC50 2241 nM Low DOI: 10.7270/Q21G0JQS 1