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BDBM45684

E3L002814
Internal ID: BDB002814
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002814/BDB002814.sdf
Basic Properties
Compound ID
E3L002814
Internal ID
BDB002814
Molecular formula
C17H15Cl2N3O5S
Molecular weight
444.296000
Exact mass
443.010947
XLogP
2.6079
TPSA
116.1400
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
28 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
KHXRNHKWNRSEFJ-UHFFFAOYSA-N
SMILES
CS(=O)(=O)N(CC(=O)NN=Cc1ccccc1C(=O)O)c1cccc(Cl)c1Cl
Aliases
BDBM45684 (preferred) BDBM45684 (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:BDBM45684 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45684 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N(CC(=O)NN=Cc1ccccc1C(=O)O)c1cccc(Cl)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002814/BDB002814.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002814/BDB002814.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002814/BDB002814.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002814/BDB002814.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002814/BDB002814.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45684 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1