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BDBM50635640

E3L064533
Internal ID: BDB064533
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB064533/BDB064533.sdf
Basic Properties
Compound ID
E3L064533
Internal ID
BDB064533
Molecular formula
C25H26N8O2
Molecular weight
470.537000
Exact mass
470.217872
XLogP
2.5676
TPSA
113.4800
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 86.00000000 nM
1 activity record(s) imported
InChIKey
IFINMXJTXCJNRA-UHFFFAOYSA-N
SMILES
CN(C)C(=O)N1CCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3ccccc23)CC1
Aliases
BDBM50635640 (preferred) 4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazole-1-carbonyl)naphthalen-1-yl]-N,N-dimethylpiperazine-1-carboxamide (source_name) BDBM50635640 (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:BDBM50635640 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50635640 Open - 10.7270/Q27M0DJ4 PMID: 38913497
PubChem CID177374244 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)N1CCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3ccccc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064533/BDB064533.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064533/BDB064533.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064533/BDB064533.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064533/BDB064533.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064533/BDB064533.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50635640 IC50 86 nM High DOI: 10.7270/Q27M0DJ4
PMID: 38913497 		1