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1-Isoquinolinamine

E3L000221
Internal ID: BDB000221
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000221/BDB000221.sdf
Basic Properties
Compound ID
E3L000221
Internal ID
BDB000221
Molecular formula
C9H8N2
Molecular weight
144.177000
Exact mass
144.068748
XLogP
1.8170
TPSA
38.9100
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
11 / 2
Activity summary
IC50 unknown 399900.00000000 nM
1 activity record(s) imported
InChIKey
OSILBMSORKFRTB-UHFFFAOYSA-N
SMILES
Nc1nccc2ccccc12
Aliases
BDBM14320 (preferred) 1-Isoquinolinamine (source_name) BDBM14320 (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:BDBM14320 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM14320 Open - 10.7270/Q23B64TP PMID: 37478556
PubChem CID73742 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000221/BDB000221.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000221/BDB000221.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000221/BDB000221.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000221/BDB000221.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000221/BDB000221.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM14320 IC50 399900 nM Low DOI: 10.7270/Q23B64TP
PMID: 37478556 		1