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BDBM45579

E3L002709
Internal ID: BDB002709
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002709/BDB002709.sdf
Basic Properties
Compound ID
E3L002709
Internal ID
BDB002709
Molecular formula
C25H27N5O4
Molecular weight
461.522000
Exact mass
461.206304
XLogP
2.8124
TPSA
83.5200
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FXEKJHUHKXCQIA-UHFFFAOYSA-N
SMILES
COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)c(OC)c1
Aliases
BDBM45579 (preferred) 9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (source_name) BDBM45579 (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:BDBM45579 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45579 Open - 10.7270/Q21G0JQS
PubChem CID4907452 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002709/BDB002709.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002709/BDB002709.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002709/BDB002709.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002709/BDB002709.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002709/BDB002709.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45579 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1