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BDBM40347

E3L002014
Internal ID: BDB002014
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002014/BDB002014.sdf
Basic Properties
Compound ID
E3L002014
Internal ID
BDB002014
Molecular formula
C22H26N4O5S
Molecular weight
458.540000
Exact mass
458.162391
XLogP
1.8271
TPSA
125.0100
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
UGEAOHAHWYPTFF-UHFFFAOYSA-N
SMILES
O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
Aliases
BDBM40347 (preferred) 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (source_name) BDBM40347 (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:BDBM40347 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40347 Open - 10.7270/Q2BC3WZZ
PubChem CID2997841 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002014/BDB002014.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002014/BDB002014.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002014/BDB002014.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002014/BDB002014.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002014/BDB002014.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40347 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1