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BDBM45509

E3L002640
Internal ID: BDB002640
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002640/BDB002640.sdf
Basic Properties
Compound ID
E3L002640
Internal ID
BDB002640
Molecular formula
C21H19N3O3S2
Molecular weight
425.535000
Exact mass
425.086783
XLogP
3.6385
TPSA
78.5100
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
KZECXBUILGMOES-UHFFFAOYSA-N
SMILES
CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1
Aliases
BDBM45509 (preferred) 4-{[(benzoylamino)carbothioyl]amino}-N-methyl-N-phenylbenzenesulfonamide (source_name) BDBM45509 (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:BDBM45509 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45509 Open - 10.7270/Q21G0JQS
PubChem CID1226740 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002640/BDB002640.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002640/BDB002640.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002640/BDB002640.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002640/BDB002640.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002640/BDB002640.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45509 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1