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BDBM33422

E3L001732
Internal ID: BDB001732
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001732/BDB001732.sdf
Basic Properties
Compound ID
E3L001732
Internal ID
BDB001732
Molecular formula
C17H17N5O
Molecular weight
307.357000
Exact mass
307.143310
XLogP
1.8458
TPSA
72.7000
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
LEALFBGHVXXBON-UHFFFAOYSA-N
SMILES
O=C(NCc1ccccn1)c1cn(CCc2ccccc2)nn1
Aliases
BDBM33422 (preferred) 1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-2-ylmethyl)-amide (source_name) BDBM33422 (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:BDBM33422 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33422 Open - 10.7270/Q2PV6HQB
PubChem CID644529 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccccn1)c1cn(CCc2ccccc2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001732/BDB001732.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001732/BDB001732.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001732/BDB001732.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001732/BDB001732.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001732/BDB001732.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33422 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1