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BDBM45480

E3L002611
Internal ID: BDB002611
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002611/BDB002611.sdf
Basic Properties
Compound ID
E3L002611
Internal ID
BDB002611
Molecular formula
C18H24N4O3S2
Molecular weight
408.549000
Exact mass
408.128983
XLogP
2.3505
TPSA
83.4700
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
KLURMKGZDDMAEC-UHFFFAOYSA-N
SMILES
CC1CCCN(C(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)C1
Aliases
BDBM45480 (preferred) (3-Methylpiperidino)-(1-piazthiol-4-ylsulfonyl-3-piperidyl)methanone (source_name) BDBM45480 (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:BDBM45480 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45480 Open - 10.7270/Q21G0JQS
PubChem CID9551219 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CCCN(C(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002611/BDB002611.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002611/BDB002611.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002611/BDB002611.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002611/BDB002611.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002611/BDB002611.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45480 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1