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BDBM50548620

E3L060314
Internal ID: BDB060314
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB060314/BDB060314.sdf
Basic Properties
Compound ID
E3L060314
Internal ID
BDB060314
Molecular formula
C14H13N5O2S
Molecular weight
315.358000
Exact mass
315.078996
XLogP
1.9759
TPSA
100.6300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
UEVIEGLUPJPGTQ-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)Nc2nc(-c3ccncc3)n[nH]2)cc1
Aliases
BDBM50548620 (preferred) 4-methyl-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)benzenesulfonamide (source_name) BDBM50548620 (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:BDBM50548620 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50548620 Open - 10.1021/acs.jmedchem.0c01635 PMID: 33089691
PubChem CID162670399 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)Nc2nc(-c3ccncc3)n[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060314/BDB060314.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060314/BDB060314.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060314/BDB060314.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060314/BDB060314.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060314/BDB060314.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50548620 IC50 >1000 nM Moderate DOI: 10.1021/acs.jmedchem.0c01635
PMID: 33089691 		1