< Back to small molecule database

BDBM45349

E3L002480
Internal ID: BDB002480
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002480/BDB002480.sdf
Basic Properties
Compound ID
E3L002480
Internal ID
BDB002480
Molecular formula
C21H25N3O7S
Molecular weight
463.512000
Exact mass
463.141321
XLogP
0.3646
TPSA
153.8900
HBA / HBD
7 / 3
Rotatable bonds
11
Heavy atoms / rings
32 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DZVXRWNHDDUKKP-UHFFFAOYSA-N
SMILES
CCOc1ccccc1C(=O)NCC(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
Aliases
BDBM45349 (preferred) [2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-[(2-ethoxybenzoyl)amino]acetate (source_name) BDBM45349 (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:BDBM45349 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45349 Open - 10.7270/Q21G0JQS
PubChem CID2999280 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccccc1C(=O)NCC(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002480/BDB002480.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002480/BDB002480.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002480/BDB002480.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002480/BDB002480.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002480/BDB002480.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45349 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1