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BDBM50431215

E3L055843
Internal ID: BDB055843
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB055843/BDB055843.sdf
Basic Properties
Compound ID
E3L055843
Internal ID
BDB055843
Molecular formula
C58H17N21O19S3
Molecular weight
1408.103000
Exact mass
1407.017170
XLogP
-11.4659
TPSA
663.9500
HBA / HBD
17 / 0
Rotatable bonds
43
Heavy atoms / rings
101 / 3
Activity summary
Ki unknown 4700.00000000 nM
1 activity record(s) imported
InChIKey
GXPKPAJSCAXASL-LFSSYAHASA-N
SMILES
[C][C@H]([N]C(=O)[C@H]([C]C([N])=O)[N]C(=O)[C@H]([C][S])[N]C(=O)[C@@H]([N])[C][C]C([N])=O)C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)N1[C][C][C][C@H]1C(=O)[N][C@@H]([C][S])C(=O)N1[C][C][C][C@H]1C(=O)[N][C@@H]([C][O])C(=O)[N][C@@H]([C][O])C(=O)[N][C@@H]([C]c1ccc([O])cc1)C(=O)[N][C@@H]([C][S])C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C([O])=O
Aliases
BDBM50431215 (preferred) BDBM50431215 (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:BDBM50431215 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50431215 Open - 10.1021/jm400236j PMID: 23586812
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference [C][C@H]([N]C(=O)[C@H]([C]C([N])=O)[N]C(=O)[C@H]([C][S])[N]C(=O)[C@@H]([N])[C][C]C([N])=O)C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)N1[C][C][C][C@H]1C(=O)[N][C@@H]([C][S])C(=O)N1[C][C][C][C@H]1C(=O)[N][C@@H]([C][O])C(=O)[N][C@@H]([C][O])C(=O)[N][C@@H]([C]c1ccc([O])cc1)C(=O)[N][C@@H]([C][S])C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C([O])=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055843/BDB055843.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055843/BDB055843.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055843/BDB055843.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055843/BDB055843.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055843/BDB055843.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50431215 Ki 4700 nM Low DOI: 10.1021/jm400236j
PMID: 23586812 		1