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N-(4-Ethoxy-benzyl)-[1,3,5]triazine-2,4-diamine

E3L002591
Internal ID: BDB002591
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002591/BDB002591.sdf
Basic Properties
Compound ID
E3L002591
Internal ID
BDB002591
Molecular formula
C12H15N5O
Molecular weight
245.286000
Exact mass
245.127660
XLogP
1.4646
TPSA
85.9500
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
18 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GPDOWTGVFPWUDF-UHFFFAOYSA-N
SMILES
CCOc1ccc(CNc2ncnc(N)n2)cc1
Aliases
BDBM45460 (preferred) N-(4-Ethoxy-benzyl)-[1,3,5]triazine-2,4-diamine (source_name) BDBM45460 (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:BDBM45460 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45460 Open - 10.7270/Q21G0JQS
PubChem CID540728 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(CNc2ncnc(N)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002591/BDB002591.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002591/BDB002591.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002591/BDB002591.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002591/BDB002591.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002591/BDB002591.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45460 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1