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BDBM50431224

E3L055852
Internal ID: BDB055852
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB055852/BDB055852.sdf
Basic Properties
Compound ID
E3L055852
Internal ID
BDB055852
Molecular formula
C60H20N16O16S4
Molecular weight
1349.184000
Exact mass
1348.012603
XLogP
-6.0330
TPSA
508.3500
HBA / HBD
15 / 0
Rotatable bonds
39
Heavy atoms / rings
96 / 4
Activity summary
Ki unknown 5000.00000000 nM
1 activity record(s) imported
InChIKey
AIZUSLBNOSLMOX-UKBPAYCISA-N
SMILES
[C]S[C][C][C@H]([N]C(=O)[C@H]([C][S])[N]C(=O)[C][N])C(=O)[N][C]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]([C])[C])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]c1ccccc1)C([O])=O
Aliases
BDBM50431224 (preferred) BDBM50431224 (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:BDBM50431224 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50431224 Open - 10.1021/jm400236j PMID: 23586812
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference [C]S[C][C][C@H]([N]C(=O)[C@H]([C][S])[N]C(=O)[C][N])C(=O)[N][C]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]([C])[C])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]c1ccccc1)C([O])=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055852/BDB055852.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055852/BDB055852.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055852/BDB055852.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055852/BDB055852.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055852/BDB055852.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50431224 Ki 5000 nM Low DOI: 10.1021/jm400236j
PMID: 23586812 		1