< Back to small molecule database

BDBM45295

E3L002426
Internal ID: BDB002426
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002426/BDB002426.sdf
Basic Properties
Compound ID
E3L002426
Internal ID
BDB002426
Molecular formula
C21H24N4O5S
Molecular weight
444.513000
Exact mass
444.146741
XLogP
3.4004
TPSA
108.4800
HBA / HBD
8 / 1
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
PHNOCXSQCQJILS-UHFFFAOYSA-N
SMILES
CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CCOC)c1
Aliases
BDBM45295 (preferred) 3-{2-[4-(2-Methoxy-ethyl)-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetylamino}-benzoic acid ethyl ester (source_name) BDBM45295 (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:BDBM45295 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45295 Open - 10.7270/Q21G0JQS
PubChem CID647110 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CCOC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002426/BDB002426.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002426/BDB002426.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002426/BDB002426.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002426/BDB002426.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002426/BDB002426.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45295 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1