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BDBM50272560

E3L050593
Internal ID: BDB050593
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB050593/BDB050593.sdf
Basic Properties
Compound ID
E3L050593
Internal ID
BDB050593
Molecular formula
C25H33N5O7S2
Molecular weight
579.701000
Exact mass
579.182140
XLogP
0.3920
TPSA
211.7700
HBA / HBD
8 / 7
Rotatable bonds
15
Heavy atoms / rings
39 / 2
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
AXPWDMKWJUPXPM-NQERJWCQSA-N
SMILES
CSCC[C@H](NC(=O)[C@@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)[C@@H](C)O)C(=O)NCc1ccc(C(=N)N)cc1
Aliases
BDBM50272560 (preferred) 3-({(1S,2R)-1-[(S)-1-(4-Carbamimidoyl-benzylcarbamoyl)-3-methylsulfanyl-propylcarbamoyl]-2-hydroxy-propylsulfamoyl}-methyl)-benzoic acid (source_name) BDBM50272560 (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:BDBM50272560 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50272560 Open - 10.1016/j.bmcl.2008.07.044 PMID: 18674905
PubChem CID44587292 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSCC[C@H](NC(=O)[C@@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)[C@@H](C)O)C(=O)NCc1ccc(C(=N)N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050593/BDB050593.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050593/BDB050593.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050593/BDB050593.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050593/BDB050593.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050593/BDB050593.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50272560 Ki >100000 nM Low DOI: 10.1016/j.bmcl.2008.07.044
PMID: 18674905 		1