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BDBM45569

E3L002699
Internal ID: BDB002699
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002699/BDB002699.sdf
Basic Properties
Compound ID
E3L002699
Internal ID
BDB002699
Molecular formula
C17H16N4O2
Molecular weight
308.341000
Exact mass
308.127326
XLogP
2.5328
TPSA
83.0300
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 8898.00000000 nM
1 activity record(s) imported
InChIKey
JZSJTYKKZURFRW-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc(N)n(C(=O)c3ccc(C)cc3)n2)cc1
Aliases
BDBM45569 (preferred) 3-(4-methoxyphenyl)-1-(4-methylbenzoyl)-1H-1,2,4-triazol-5-ylamine (source_name) BDBM45569 (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:BDBM45569 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45569 Open - 10.7270/Q21G0JQS
PubChem CID753282 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc(N)n(C(=O)c3ccc(C)cc3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002699/BDB002699.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002699/BDB002699.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002699/BDB002699.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002699/BDB002699.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002699/BDB002699.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45569 IC50 8898 nM Low DOI: 10.7270/Q21G0JQS 1