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BDBM45532

E3L002662
Internal ID: BDB002662
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002662/BDB002662.sdf
Basic Properties
Compound ID
E3L002662
Internal ID
BDB002662
Molecular formula
C24H30N2O3S
Molecular weight
426.582000
Exact mass
426.197714
XLogP
4.1926
TPSA
66.4800
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
30 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
LARASQYZTMCTHB-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)Cc2ccccc2)cc1
Aliases
BDBM45532 (preferred) 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (source_name) BDBM45532 (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:BDBM45532 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45532 Open - 10.7270/Q21G0JQS
PubChem CID2300597 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)Cc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002662/BDB002662.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002662/BDB002662.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002662/BDB002662.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002662/BDB002662.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002662/BDB002662.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45532 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1