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FXIIa-IN-1

E3L065299
Internal ID: BDB065299
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB065299/BDB065299.sdf
Basic Properties
Compound ID
E3L065299
Internal ID
BDB065299
Molecular formula
C21H16N2O6
Molecular weight
392.367000
Exact mass
392.100836
XLogP
3.1598
TPSA
113.8800
HBA / HBD
8 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 98.00000000 nM
1 activity record(s) imported
InChIKey
MRKFVLTUFONGMP-UHFFFAOYSA-N
SMILES
COc1cc2cc(C(=O)Oc3ccc4c(N)nccc4c3)c(=O)oc2cc1OC
Aliases
BDBM50650899 (preferred) FXIIa-IN-1 (source_name) BDBM50650899 (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:BDBM50650899 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50650899 Open - 10.7270/Q23B64TP PMID: 37478556
PubChem CID168475894 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2cc(C(=O)Oc3ccc4c(N)nccc4c3)c(=O)oc2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065299/BDB065299.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065299/BDB065299.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065299/BDB065299.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065299/BDB065299.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065299/BDB065299.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50650899 Ki 98 nM High DOI: 10.7270/Q23B64TP
PMID: 37478556 		1