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BDBM50060017

E3L045106
Internal ID: BDB045106
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB045106/BDB045106.sdf
Basic Properties
Compound ID
E3L045106
Internal ID
BDB045106
Molecular formula
C25H29N5O5S2
Molecular weight
543.671000
Exact mass
543.161011
XLogP
1.1173
TPSA
153.7300
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
Ki unknown 52000.00000000 nM
1 activity record(s) imported
InChIKey
ROHIQEZPGXXMND-HSZRJFAPSA-N
SMILES
CS(=O)(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
Aliases
BDBM50060017 (preferred) 3-[(R)-3-(4-Methanesulfonyl-piperazin-1-yl)-2-(naphthalene-2-sulfonylamino)-3-oxo-propyl]-benzamidine (source_name) BDBM50060017 (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:BDBM50060017 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50060017 Open - 10.1021/jm960668h PMID: 9301673
PubChem CID10816339 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045106/BDB045106.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045106/BDB045106.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045106/BDB045106.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045106/BDB045106.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045106/BDB045106.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50060017 Ki 52000 nM Low DOI: 10.1021/jm960668h
PMID: 9301673 		1