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6-Amidino-2-naphthol

E3L065303
Internal ID: BDB065303
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB065303/BDB065303.sdf
Basic Properties
Compound ID
E3L065303
Internal ID
BDB065303
Molecular formula
C11H10N2O
Molecular weight
186.214000
Exact mass
186.079313
XLogP
1.8295
TPSA
70.1000
HBA / HBD
2 / 3
Rotatable bonds
1
Heavy atoms / rings
14 / 2
Activity summary
IC50 unknown 386700.00000000 nM
1 activity record(s) imported
InChIKey
ULKSSXOMKDEKPC-UHFFFAOYSA-N
SMILES
N=C(N)c1ccc2cc(O)ccc2c1
Aliases
BDBM50650903 (preferred) 6-Amidino-2-naphthol (source_name) BDBM50650903 (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:BDBM50650903 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50650903 Open - 10.7270/Q23B64TP PMID: 37478556
PubChem CID171644 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N=C(N)c1ccc2cc(O)ccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065303/BDB065303.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065303/BDB065303.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065303/BDB065303.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065303/BDB065303.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065303/BDB065303.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50650903 IC50 386700 nM Low DOI: 10.7270/Q23B64TP
PMID: 37478556 		1