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BDBM40353

E3L002020
Internal ID: BDB002020
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002020/BDB002020.sdf
Basic Properties
Compound ID
E3L002020
Internal ID
BDB002020
Molecular formula
C18H19N5O2S
Molecular weight
369.450000
Exact mass
369.125946
XLogP
2.1296
TPSA
96.4300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RTSRRSYBTPIYRS-UHFFFAOYSA-N
SMILES
C=CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cc(C)ccc1C
Aliases
BDBM40353 (preferred) 6-[[4-(2,5-dimethylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (source_name) BDBM40353 (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:BDBM40353 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40353 Open - 10.7270/Q2BC3WZZ
PubChem CID3236094 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cc(C)ccc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002020/BDB002020.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002020/BDB002020.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002020/BDB002020.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002020/BDB002020.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002020/BDB002020.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40353 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1