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BDBM50328697

E3L052751
Internal ID: BDB052751
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB052751/BDB052751.sdf
Basic Properties
Compound ID
E3L052751
Internal ID
BDB052751
Molecular formula
C24H9N10O5S2
Molecular weight
581.535000
Exact mass
581.019880
XLogP
-2.2254
TPSA
254.4600
HBA / HBD
9 / 0
Rotatable bonds
18
Heavy atoms / rings
41 / 2
Activity summary
IC50 unknown 50.00000000 nM
2 activity record(s) imported
InChIKey
VCSUDCIPCNCOHV-ZWKOTPCHSA-N
SMILES
[N]C([N])=N[C][C][C][C@H]([N]C(=O)[C][N]C(=O)[C@@H]([C][C][C]N=C([N])[N])[N]S(=O)(=O)[C]c1ccccc1)C(=O)c1nccs1
Aliases
BDBM50328697 (preferred) BDBM50328697 (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:BDBM50328697 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50328697 Open - 10.1016/j.bmc.2007.11.015; 10.1016/j.ejmech.2020.112753 PMID: 18053726; 32883641
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [N]C([N])=N[C][C][C][C@H]([N]C(=O)[C][N]C(=O)[C@@H]([C][C][C]N=C([N])[N])[N]S(=O)(=O)[C]c1ccccc1)C(=O)c1nccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052751/BDB052751.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052751/BDB052751.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052751/BDB052751.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052751/BDB052751.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052751/BDB052751.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50328697 IC50 50 nM High DOI: 10.1016/j.bmc.2007.11.015
PMID: 18053726 		1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50328697 IC50 50 nM High DOI: 10.1016/j.ejmech.2020.112753
PMID: 32883641 		1