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BDBM45291

E3L002422
Internal ID: BDB002422
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002422/BDB002422.sdf
Basic Properties
Compound ID
E3L002422
Internal ID
BDB002422
Molecular formula
C14H17N5O4S
Molecular weight
351.388000
Exact mass
351.100125
XLogP
0.2101
TPSA
106.4200
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CRQUHORTLCPXOF-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nn2cnnc2)cc1
Aliases
BDBM45291 (preferred) 1-(4-methoxyphenyl)sulfonyl-N-(1,2,4-triazol-4-yl)pyrrolidine-2-carboxamide (source_name) BDBM45291 (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:BDBM45291 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45291 Open - 10.7270/Q21G0JQS
PubChem CID645451 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nn2cnnc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002422/BDB002422.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002422/BDB002422.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002422/BDB002422.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002422/BDB002422.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002422/BDB002422.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45291 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1