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BDBM50425648

E3L055608
Internal ID: BDB055608
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB055608/BDB055608.sdf
Basic Properties
Compound ID
E3L055608
Internal ID
BDB055608
Molecular formula
C43H51N9O6S
Molecular weight
822.005000
Exact mass
821.368301
XLogP
2.3337
TPSA
218.9200
HBA / HBD
9 / 7
Rotatable bonds
8
Heavy atoms / rings
59 / 9
Activity summary
Ki > 20000.00000000 nM
1 activity record(s) imported
InChIKey
VGPDGESAAIVXNO-QPPIDDCLSA-N
SMILES
N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1
Aliases
BDBM50425648 (preferred) BDBM50425648 (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:BDBM50425648 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50425648 Open - 10.1021/jm3012917 PMID: 23294255
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055608/BDB055608.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055608/BDB055608.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055608/BDB055608.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055608/BDB055608.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055608/BDB055608.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50425648 Ki >20000 nM Low DOI: 10.1021/jm3012917
PMID: 23294255 		1