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BDBM45673

E3L002803
Internal ID: BDB002803
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002803/BDB002803.sdf
Basic Properties
Compound ID
E3L002803
Internal ID
BDB002803
Molecular formula
C21H33N3O4S
Molecular weight
423.579000
Exact mass
423.219178
XLogP
3.0728
TPSA
78.9500
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
JBVDYQDCDCOANA-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(C)C1CCCCC1
Aliases
BDBM45673 (preferred) 2-[cyclohexyl(methyl)amino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide (source_name) BDBM45673 (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:BDBM45673 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45673 Open - 10.7270/Q21G0JQS
PubChem CID4879461 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(C)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002803/BDB002803.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002803/BDB002803.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002803/BDB002803.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002803/BDB002803.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002803/BDB002803.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45673 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1