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BDBM50635629

E3L064522
Internal ID: BDB064522
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB064522/BDB064522.sdf
Basic Properties
Compound ID
E3L064522
Internal ID
BDB064522
Molecular formula
C19H23N7O
Molecular weight
365.441000
Exact mass
365.196408
XLogP
1.6086
TPSA
93.1700
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
MRJYLUJRNFPSNR-UHFFFAOYSA-N
SMILES
CN(C)CCN(C)c1ccc(C(=O)n2nc(-c3ccccn3)nc2N)cc1
Aliases
BDBM50635629 (preferred) (5-Amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methanone (source_name) BDBM50635629 (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:BDBM50635629 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50635629 Open - 10.7270/Q27M0DJ4 PMID: 38913497
PubChem CID171784644 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCN(C)c1ccc(C(=O)n2nc(-c3ccccn3)nc2N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064522/BDB064522.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064522/BDB064522.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064522/BDB064522.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064522/BDB064522.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064522/BDB064522.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50635629 IC50 190 nM Moderate DOI: 10.7270/Q27M0DJ4
PMID: 38913497 		1