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BDBM45294

E3L002425
Internal ID: BDB002425
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002425/BDB002425.sdf
Basic Properties
Compound ID
E3L002425
Internal ID
BDB002425
Molecular formula
C15H25N3
Molecular weight
247.386000
Exact mass
247.204848
XLogP
2.4804
TPSA
36.9500
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XOAGOZCLOXAUSV-UHFFFAOYSA-N
SMILES
CC1(C)CC(NCc2cccnc2)CC(C)(C)N1
Aliases
BDBM45294 (preferred) Pyridin-3-ylmethyl-(2,2,6,6-tetramethyl-piperidin-4-yl)-amine (source_name) BDBM45294 (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:BDBM45294 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45294 Open - 10.7270/Q21G0JQS
PubChem CID646877 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC(NCc2cccnc2)CC(C)(C)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002425/BDB002425.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002425/BDB002425.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002425/BDB002425.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002425/BDB002425.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002425/BDB002425.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45294 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1