< Back to small molecule database

BDBM50635627

E3L064520
Internal ID: BDB064520
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB064520/BDB064520.sdf
Basic Properties
Compound ID
E3L064520
Internal ID
BDB064520
Molecular formula
C19H21N7O
Molecular weight
363.425000
Exact mass
363.180758
XLogP
1.3626
TPSA
93.1700
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 180.00000000 nM
1 activity record(s) imported
InChIKey
FNVWABJKQJROGD-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)cc2)CC1
Aliases
BDBM50635627 (preferred) (5-Amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[4-(4-methylpiperazin-1-yl)phenyl]methanone (source_name) BDBM50635627 (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:BDBM50635627 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50635627 Open - 10.7270/Q27M0DJ4 PMID: 38913497
PubChem CID177374232 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064520/BDB064520.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064520/BDB064520.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064520/BDB064520.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064520/BDB064520.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064520/BDB064520.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50635627 IC50 180 nM Moderate DOI: 10.7270/Q27M0DJ4
PMID: 38913497 		1