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BDBM50431225

E3L055853
Internal ID: BDB055853
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB055853/BDB055853.sdf
Basic Properties
Compound ID
E3L055853
Internal ID
BDB055853
Molecular formula
C55H20N17O19S3
Molecular weight
1319.066000
Exact mass
1318.028349
XLogP
-10.6118
TPSA
609.2400
HBA / HBD
15 / 0
Rotatable bonds
43
Heavy atoms / rings
94 / 1
Activity summary
Ki > 75000.00000000 nM
1 activity record(s) imported
InChIKey
CFJKRLPIIARGSI-YTBIUMBYSA-N
SMILES
[C][C]([C])[C][C@H]([N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@H]([C]c1ccccc1)[N]C(=O)[C@H]([C])[N]C(=O)[C@H]([C][S])[N]C(=O)[C][N]C(=O)[C@H]([C][C]C([N])=O)[N]C(=O)[C@@H]([N]C(=O)[C@@H]([N]C(=O)[C@H]([C][S])[N]C(=O)[C@@H]([N])[C@@H]([C])[O])[C@@H]([C])[O])[C@@H]([C])[O])C(=O)[N][C@@H]([C][S])C(=O)[N][C@@H]([C][O])C([O])=O
Aliases
BDBM50431225 (preferred) BDBM50431225 (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:BDBM50431225 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50431225 Open - 10.1021/jm400236j PMID: 23586812
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference [C][C]([C])[C][C@H]([N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@H]([C]c1ccccc1)[N]C(=O)[C@H]([C])[N]C(=O)[C@H]([C][S])[N]C(=O)[C][N]C(=O)[C@H]([C][C]C([N])=O)[N]C(=O)[C@@H]([N]C(=O)[C@@H]([N]C(=O)[C@H]([C][S])[N]C(=O)[C@@H]([N])[C@@H]([C])[O])[C@@H]([C])[O])[C@@H]([C])[O])C(=O)[N][C@@H]([C][S])C(=O)[N][C@@H]([C][O])C([O])=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055853/BDB055853.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055853/BDB055853.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055853/BDB055853.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055853/BDB055853.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055853/BDB055853.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50431225 Ki >75000 nM Low DOI: 10.1021/jm400236j
PMID: 23586812 		1