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BDBM45653

E3L002783
Internal ID: BDB002783
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002783/BDB002783.sdf
Basic Properties
Compound ID
E3L002783
Internal ID
BDB002783
Molecular formula
C15H13N7O
Molecular weight
307.317000
Exact mass
307.118158
XLogP
1.5173
TPSA
105.3000
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
YTVKCLLZBWSTTL-UHFFFAOYSA-N
SMILES
COc1ccc(C=C(C#N)c2nnc(Cn3cncn3)[nH]2)cc1
Aliases
BDBM45653 (preferred) 3-(4-methoxyphenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile (source_name) BDBM45653 (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:BDBM45653 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45653 Open - 10.7270/Q21G0JQS
PubChem CID2768605 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C=C(C#N)c2nnc(Cn3cncn3)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002783/BDB002783.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002783/BDB002783.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002783/BDB002783.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002783/BDB002783.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002783/BDB002783.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45653 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1