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BDBM50272576

E3L050594
Internal ID: BDB050594
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB050594/BDB050594.sdf
Basic Properties
Compound ID
E3L050594
Internal ID
BDB050594
Molecular formula
C27H37N5O6S2
Molecular weight
591.756000
Exact mass
591.218526
XLogP
2.0573
TPSA
191.5400
HBA / HBD
7 / 6
Rotatable bonds
16
Heavy atoms / rings
40 / 2
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
FTSMHGMRYKGZGU-RTFZILSDSA-N
SMILES
CC[C@H](C)[C@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(C(=N)N)cc1
Aliases
BDBM50272576 (preferred) 3-({(1S,2S)-1-[(S)-1-(4-Carbamimidoyl-benzylcarbamoyl)-3-methylsulfanyl-propylcarbamoyl]-2-methyl-butylsulfamoyl}-methyl)-benzoic acid (source_name) BDBM50272576 (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:BDBM50272576 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50272576 Open - 10.1016/j.bmcl.2008.07.044 PMID: 18674905
PubChem CID44587314 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)Cc1cccc(C(=O)O)c1)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(C(=N)N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050594/BDB050594.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050594/BDB050594.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050594/BDB050594.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050594/BDB050594.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050594/BDB050594.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50272576 Ki >100000 nM Low DOI: 10.1016/j.bmcl.2008.07.044
PMID: 18674905 		1