< Back to small molecule database

BDBM40346

E3L002013
Internal ID: BDB002013
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002013/BDB002013.sdf
Basic Properties
Compound ID
E3L002013
Internal ID
BDB002013
Molecular formula
C16H18N6O4S
Molecular weight
390.425000
Exact mass
390.111024
XLogP
1.7033
TPSA
130.3200
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RFDRLOHWIWKODP-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2N)cc1OC
Aliases
BDBM40346 (preferred) 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (source_name) BDBM40346 (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:BDBM40346 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40346 Open - 10.7270/Q2BC3WZZ
PubChem CID2078706 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2N)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002013/BDB002013.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002013/BDB002013.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002013/BDB002013.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002013/BDB002013.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002013/BDB002013.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40346 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1