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BDBM50635626

E3L064519
Internal ID: BDB064519
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB064519/BDB064519.sdf
Basic Properties
Compound ID
E3L064519
Internal ID
BDB064519
Molecular formula
C21H22N6O3
Molecular weight
406.446000
Exact mass
406.175339
XLogP
1.9541
TPSA
108.3900
HBA / HBD
8 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 202.00000000 nM
1 activity record(s) imported
InChIKey
NXFZWHWEPBBWKU-UHFFFAOYSA-N
SMILES
Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(N2CCC3(CC2)OCCO3)cc1
Aliases
BDBM50635626 (preferred) (5-Amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]methanone (source_name) BDBM50635626 (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:BDBM50635626 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50635626 Open - 10.7270/Q27M0DJ4 PMID: 38913497
PubChem CID177374231 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(N2CCC3(CC2)OCCO3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064519/BDB064519.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064519/BDB064519.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064519/BDB064519.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064519/BDB064519.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064519/BDB064519.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50635626 IC50 202 nM Moderate DOI: 10.7270/Q27M0DJ4
PMID: 38913497 		1