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BDBM50650897

E3L065297
Internal ID: BDB065297
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB065297/BDB065297.sdf
Basic Properties
Compound ID
E3L065297
Internal ID
BDB065297
Molecular formula
C20H14N2O5
Molecular weight
362.341000
Exact mass
362.090272
XLogP
3.1512
TPSA
104.6500
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
Ki unknown 248.00000000 nM
1 activity record(s) imported
InChIKey
WGRQAUSSUKTSHC-UHFFFAOYSA-N
SMILES
COc1ccc2cc(C(=O)Oc3ccc4c(N)nccc4c3)c(=O)oc2c1
Aliases
BDBM50650897 (preferred) (1-Aminoisoquinolin-6-yl) 7-methoxy-2-oxochromene-3-carboxylate (source_name) BDBM50650897 (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:BDBM50650897 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50650897 Open - 10.7270/Q23B64TP PMID: 37478556
PubChem CID177371480 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cc(C(=O)Oc3ccc4c(N)nccc4c3)c(=O)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065297/BDB065297.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065297/BDB065297.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065297/BDB065297.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065297/BDB065297.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065297/BDB065297.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50650897 Ki 248 nM Moderate DOI: 10.7270/Q23B64TP
PMID: 37478556 		1