< Back to small molecule database

BDBM45340

E3L002471
Internal ID: BDB002471
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002471/BDB002471.sdf
Basic Properties
Compound ID
E3L002471
Internal ID
BDB002471
Molecular formula
C24H24FN5O2
Molecular weight
433.487000
Exact mass
433.191403
XLogP
2.1794
TPSA
65.0600
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
QHWAJLZAGSQOEF-UHFFFAOYSA-N
SMILES
Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2Cc2ccccc2F)n(C)c1=O
Aliases
BDBM45340 (preferred) 8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (source_name) BDBM45340 (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:BDBM45340 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45340 Open - 10.7270/Q21G0JQS
PubChem CID666849 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2Cc2ccccc2F)n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002471/BDB002471.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002471/BDB002471.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002471/BDB002471.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002471/BDB002471.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002471/BDB002471.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45340 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1