< Back to small molecule database

BDBM45423

E3L002554
Internal ID: BDB002554
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002554/BDB002554.sdf
Basic Properties
Compound ID
E3L002554
Internal ID
BDB002554
Molecular formula
C21H21ClN2O4S
Molecular weight
432.929000
Exact mass
432.091056
XLogP
2.9755
TPSA
68.6100
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XEQLEJOYFXRZGE-UHFFFAOYSA-N
SMILES
O=C(CS(=O)(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12)N1CCOCC1
Aliases
BDBM45423 (preferred) 2-((1-(4-chlorobenzyl)-1H-indol-3-yl)sulfonyl)-1-morpholinoethanone (source_name) BDBM45423 (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:BDBM45423 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45423 Open - 10.7270/Q21G0JQS
PubChem CID2157647 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CS(=O)(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002554/BDB002554.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002554/BDB002554.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002554/BDB002554.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002554/BDB002554.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002554/BDB002554.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45423 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1