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BDBM32772

E3L001635
Internal ID: BDB001635
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001635/BDB001635.sdf
Basic Properties
Compound ID
E3L001635
Internal ID
BDB001635
Molecular formula
C21H23N7O2S
Molecular weight
437.529000
Exact mass
437.163394
XLogP
2.0321
TPSA
101.7000
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
QULCCXJULPPHAK-UHFFFAOYSA-N
SMILES
CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCCSc1ncccn1
Aliases
BDBM32772 (preferred) 8-[Benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione (source_name) BDBM32772 (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:BDBM32772 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32772 Open - 10.7270/Q21G0JQS
PubChem CID666425 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCCSc1ncccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001635/BDB001635.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001635/BDB001635.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001635/BDB001635.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001635/BDB001635.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001635/BDB001635.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32772 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1