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BDBM45346

E3L002477
Internal ID: BDB002477
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002477/BDB002477.sdf
Basic Properties
Compound ID
E3L002477
Internal ID
BDB002477
Molecular formula
C22H21N5O4
Molecular weight
419.441000
Exact mass
419.159354
XLogP
3.7554
TPSA
125.3900
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CEIVFGMMZTXJNB-UHFFFAOYSA-N
SMILES
COCc1c(C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)oc2ccccc12
Aliases
BDBM45346 (preferred) 3-(Methoxymethyl)-2-benzofurancarboxylic acid [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl ester (source_name) BDBM45346 (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:BDBM45346 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45346 Open - 10.7270/Q21G0JQS
PubChem CID2553426 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCc1c(C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)oc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002477/BDB002477.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002477/BDB002477.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002477/BDB002477.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002477/BDB002477.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002477/BDB002477.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45346 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1