< Back to small molecule database

BDBM45348

E3L002479
Internal ID: BDB002479
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002479/BDB002479.sdf
Basic Properties
Compound ID
E3L002479
Internal ID
BDB002479
Molecular formula
C19H15N5O2S
Molecular weight
377.429000
Exact mass
377.094646
XLogP
3.2070
TPSA
82.7900
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
PFKUVAMJQBTZPQ-UHFFFAOYSA-N
SMILES
O=C(Cn1nnc(-c2ccccc2)n1)OCc1csc(-c2ccccc2)n1
Aliases
BDBM45348 (preferred) (2-Phenyl-1,3-thiazol-4-yl)methyl 2-(5-phenyltetrazol-2-yl)acetate (source_name) BDBM45348 (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:BDBM45348 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45348 Open - 10.7270/Q21G0JQS
PubChem CID2422597 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cn1nnc(-c2ccccc2)n1)OCc1csc(-c2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002479/BDB002479.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002479/BDB002479.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002479/BDB002479.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002479/BDB002479.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002479/BDB002479.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45348 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1