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(1-Aminoisoquinolin-6-yl) 2-oxochromene-3-carboxylate

E3L065290
Internal ID: BDB065290
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB065290/BDB065290.sdf
Basic Properties
Compound ID
E3L065290
Internal ID
BDB065290
Molecular formula
C19H12N2O4
Molecular weight
332.315000
Exact mass
332.079707
XLogP
3.1426
TPSA
95.4200
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
Ki unknown 6600.00000000 nM
1 activity record(s) imported
InChIKey
VQIYWLSRRDXYEC-UHFFFAOYSA-N
SMILES
Nc1nccc2cc(OC(=O)c3cc4ccccc4oc3=O)ccc12
Aliases
BDBM50650890 (preferred) (1-Aminoisoquinolin-6-yl) 2-oxochromene-3-carboxylate (source_name) BDBM50650890 (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:BDBM50650890 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50650890 Open - 10.7270/Q23B64TP PMID: 37478556
PubChem CID177371473 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nccc2cc(OC(=O)c3cc4ccccc4oc3=O)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065290/BDB065290.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065290/BDB065290.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065290/BDB065290.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065290/BDB065290.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065290/BDB065290.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50650890 Ki 6600 nM Low DOI: 10.7270/Q23B64TP
PMID: 37478556 		1