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BDBM40330

E3L001997
Internal ID: BDB001997
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001997/BDB001997.sdf
Basic Properties
Compound ID
E3L001997
Internal ID
BDB001997
Molecular formula
C19H24N4O3S
Molecular weight
388.493000
Exact mass
388.156912
XLogP
2.1847
TPSA
81.9100
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DNROKXMFIBSJCT-UHFFFAOYSA-N
SMILES
CCOCCn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
Aliases
BDBM40330 (preferred) 7-(2-Ethoxy-ethyl)-3-methyl-8-(3-phenyl-propylsulfanyl)-3,7-dihydro-purine-2,6-dione (source_name) BDBM40330 (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:BDBM40330 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40330 Open - 10.7270/Q2BC3WZZ
PubChem CID646336 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOCCn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001997/BDB001997.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001997/BDB001997.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001997/BDB001997.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001997/BDB001997.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001997/BDB001997.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40330 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1