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BDBM50272538

E3L050591
Internal ID: BDB050591
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB050591/BDB050591.sdf
Basic Properties
Compound ID
E3L050591
Internal ID
BDB050591
Molecular formula
C27H36N6O7S
Molecular weight
588.687000
Exact mass
588.236618
XLogP
0.5697
TPSA
234.6300
HBA / HBD
7 / 7
Rotatable bonds
16
Heavy atoms / rings
41 / 2
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
QUIFDUAAKRRGSP-YROCYRMSSA-N
SMILES
CC[C@H](C)[C@H](NS(=O)(=O)Cc1ccccc1C(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
Aliases
BDBM50272538 (preferred) 2-({(1S,2S)-1-[(S)-1-(4-Carbamimidoyl-benzylcarbamoyl)-3-carbamoyl-propylcarbamoyl]-2-methyl-butylsulfamoyl}-methyl)-benzoic acid (source_name) BDBM50272538 (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:BDBM50272538 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50272538 Open - 10.1016/j.bmcl.2008.07.044 PMID: 18674905
PubChem CID44587263 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NS(=O)(=O)Cc1ccccc1C(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050591/BDB050591.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050591/BDB050591.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050591/BDB050591.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050591/BDB050591.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050591/BDB050591.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50272538 Ki >100000 nM Low DOI: 10.1016/j.bmcl.2008.07.044
PMID: 18674905 		1