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BDBM40350

E3L002017
Internal ID: BDB002017
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002017/BDB002017.sdf
Basic Properties
Compound ID
E3L002017
Internal ID
BDB002017
Molecular formula
C23H30N4O4S
Molecular weight
458.584000
Exact mass
458.198776
XLogP
3.5074
TPSA
91.8400
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
WDHXJJDMPBYSPB-UHFFFAOYSA-N
SMILES
COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cn1
Aliases
BDBM40350 (preferred) N-(6-methoxypyridin-3-yl)-2-piperidin-1-yl-5-piperidin-1-ylsulfonylbenzamide (source_name) BDBM40350 (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:BDBM40350 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40350 Open - 10.7270/Q2BC3WZZ
PubChem CID2093033 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002017/BDB002017.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002017/BDB002017.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002017/BDB002017.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002017/BDB002017.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002017/BDB002017.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40350 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1