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2-Methoxyphenazin-1-amine

E3L002834
Internal ID: BDB002834
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002834/BDB002834.sdf
Basic Properties
Compound ID
E3L002834
Internal ID
BDB002834
Molecular formula
C13H11N3O
Molecular weight
225.251000
Exact mass
225.090212
XLogP
2.3738
TPSA
61.0300
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
NXMHFOGBPMFZHN-UHFFFAOYSA-N
SMILES
COc1ccc2nc3ccccc3nc2c1N
Aliases
BDBM45704 (preferred) 2-Methoxyphenazin-1-amine (source_name) BDBM45704 (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:BDBM45704 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45704 Open - 10.7270/Q21G0JQS
PubChem CID610995 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2nc3ccccc3nc2c1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002834/BDB002834.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002834/BDB002834.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002834/BDB002834.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002834/BDB002834.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002834/BDB002834.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45704 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1