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BDBM45358

E3L002489
Internal ID: BDB002489
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002489/BDB002489.sdf
Basic Properties
Compound ID
E3L002489
Internal ID
BDB002489
Molecular formula
C17H22N2O5S
Molecular weight
366.439000
Exact mass
366.124943
XLogP
1.7603
TPSA
97.6400
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
25 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ORMXZERYCGCFMJ-UHFFFAOYSA-N
SMILES
COCCNC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccco1
Aliases
BDBM45358 (preferred) 3-(2-furyl)-N-(2-methoxyethyl)-3-{[(4-methylphenyl)sulfonyl]amino}propanamide (source_name) BDBM45358 (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:BDBM45358 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45358 Open - 10.7270/Q21G0JQS
PubChem CID3235782 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002489/BDB002489.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002489/BDB002489.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002489/BDB002489.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002489/BDB002489.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002489/BDB002489.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45358 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1