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BDBM45447

E3L002578
Internal ID: BDB002578
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002578/BDB002578.sdf
Basic Properties
Compound ID
E3L002578
Internal ID
BDB002578
Molecular formula
C16H11N5
Molecular weight
273.299000
Exact mass
273.101445
XLogP
2.8533
TPSA
58.9100
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
21 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GUEJHFQPWUESTQ-UHFFFAOYSA-N
SMILES
Cc1cc(-n2ccnc2)n2c(nc3ccccc32)c1C#N
Aliases
BDBM45447 (preferred) 1-Imidazol-1-yl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (source_name) BDBM45447 (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:BDBM45447 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45447 Open - 10.7270/Q21G0JQS
PubChem CID726769 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-n2ccnc2)n2c(nc3ccccc32)c1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002578/BDB002578.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002578/BDB002578.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002578/BDB002578.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002578/BDB002578.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002578/BDB002578.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45447 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1