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BDBM50543721

E3L060041
Internal ID: BDB060041
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB060041/BDB060041.sdf
Basic Properties
Compound ID
E3L060041
Internal ID
BDB060041
Molecular formula
C30H36F3N5O5S
Molecular weight
635.709000
Exact mass
635.238925
XLogP
3.3382
TPSA
154.7200
HBA / HBD
7 / 4
Rotatable bonds
10
Heavy atoms / rings
44 / 4
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
UUBCXVFAAIQXFP-WMHYTQGESA-N
SMILES
CC[C@@H](C)[C@@H](NS(=O)(=O)Cc1ccc(C(F)(F)F)cc1)C(=O)N1C[C@@](C)(O)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
Aliases
BDBM50543721 (preferred) BDBM50543721 (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:BDBM50543721 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50543721 Open - 10.1016/j.bmcl.2020.127072 PMID: 32340773
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)Cc1ccc(C(F)(F)F)cc1)C(=O)N1C[C@@](C)(O)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060041/BDB060041.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060041/BDB060041.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060041/BDB060041.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060041/BDB060041.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060041/BDB060041.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50543721 IC50 >30000 nM Low DOI: 10.1016/j.bmcl.2020.127072
PMID: 32340773 		1