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BDBM50053620

E3L045013
Internal ID: BDB045013
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB045013/BDB045013.sdf
Basic Properties
Compound ID
E3L045013
Internal ID
BDB045013
Molecular formula
C7H5N3
Molecular weight
131.138000
Exact mass
131.048347
XLogP
0.8115
TPSA
56.9600
HBA / HBD
1 / 0
Rotatable bonds
1
Heavy atoms / rings
10 / 1
Activity summary
IC50 unknown 16900000.00000000 nM
1 activity record(s) imported
InChIKey
ZOAGAHYTQDWGPT-UHFFFAOYSA-N
SMILES
[N]C([N])=Nc1ccccc1
Aliases
BDBM50053620 (preferred) BDBM50053620 (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:BDBM50053620 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50053620 Open - 10.7270/Q23B64TP PMID: 37478556
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [N]C([N])=Nc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045013/BDB045013.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045013/BDB045013.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045013/BDB045013.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045013/BDB045013.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045013/BDB045013.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50053620 IC50 16900000 nM Low DOI: 10.7270/Q23B64TP
PMID: 37478556 		1