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BDBM45324

E3L002455
Internal ID: BDB002455
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002455/BDB002455.sdf
Basic Properties
Compound ID
E3L002455
Internal ID
BDB002455
Molecular formula
C13H13BrN6O2S
Molecular weight
397.258000
Exact mass
396.000407
XLogP
0.7785
TPSA
87.6000
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FMCLRLBGHRLAME-UHFFFAOYSA-N
SMILES
Cn1c(=O)c2c(nc(Br)n2CCSc2ncccn2)n(C)c1=O
Aliases
BDBM45324 (preferred) 8-BR-1,3-Dimethyl-7-(2-(2-pyrimidinylthio)ethyl)-3,7-dihydro-1H-purine-2,6-dione (source_name) BDBM45324 (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:BDBM45324 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45324 Open - 10.7270/Q21G0JQS
PubChem CID661328 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c2c(nc(Br)n2CCSc2ncccn2)n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002455/BDB002455.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002455/BDB002455.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002455/BDB002455.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002455/BDB002455.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002455/BDB002455.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45324 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1