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(3-(1-Aminoisoquinolin-6-yl)phenyl)boronic acid

E3L063532
Internal ID: BDB063532
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB063532/BDB063532.sdf
Basic Properties
Compound ID
E3L063532
Internal ID
BDB063532
Molecular formula
C15H13BN2O2
Molecular weight
264.093000
Exact mass
264.107008
XLogP
1.1638
TPSA
79.3700
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
CCUGLTODPQTEBR-UHFFFAOYSA-N
SMILES
Nc1nccc2cc(-c3cccc(B(O)O)c3)ccc12
Aliases
BDBM50621294 (preferred) (3-(1-Aminoisoquinolin-6-yl)phenyl)boronic acid (source_name) BDBM50621294 (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:BDBM50621294 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621294 Open - 10.1021/acsmedchemlett.3c00572 PMID: 38628785
PubChem CID137349137 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nccc2cc(-c3cccc(B(O)O)c3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063532/BDB063532.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063532/BDB063532.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063532/BDB063532.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063532/BDB063532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063532/BDB063532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50621294 IC50 190 nM Moderate DOI: 10.1021/acsmedchemlett.3c00572
PMID: 38628785 		1