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BDBM45452

E3L002583
Internal ID: BDB002583
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002583/BDB002583.sdf
Basic Properties
Compound ID
E3L002583
Internal ID
BDB002583
Molecular formula
C14H10ClN5
Molecular weight
283.722000
Exact mass
283.062473
XLogP
2.7416
TPSA
66.8700
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
BHVNSHKJUIVDRQ-UHFFFAOYSA-N
SMILES
Cc1cc(C(C#N)c2cccc(Cl)c2)n2ncnc2n1
Aliases
BDBM45452 (preferred) (3-Chloro-phenyl)-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-acetonitrile (source_name) BDBM45452 (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:BDBM45452 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45452 Open - 10.7270/Q21G0JQS
PubChem CID3231375 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(C#N)c2cccc(Cl)c2)n2ncnc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002583/BDB002583.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002583/BDB002583.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002583/BDB002583.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002583/BDB002583.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002583/BDB002583.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45452 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1