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BDBM45343

E3L002474
Internal ID: BDB002474
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002474/BDB002474.sdf
Basic Properties
Compound ID
E3L002474
Internal ID
BDB002474
Molecular formula
C12H16N4
Molecular weight
216.288000
Exact mass
216.137497
XLogP
2.1044
TPSA
43.0700
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
16 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XXGDBFBBQLDWKK-UHFFFAOYSA-N
SMILES
CC1(C)C2CC=C(C=Nn3cnnc3)C1C2
Aliases
BDBM45343 (preferred) 1-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-N-(1,2,4-triazol-4-yl)methanimine (source_name) BDBM45343 (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:BDBM45343 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45343 Open - 10.7270/Q21G0JQS
PubChem CID2998143 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)C2CC=C(C=Nn3cnnc3)C1C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002474/BDB002474.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002474/BDB002474.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002474/BDB002474.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002474/BDB002474.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002474/BDB002474.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45343 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1