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BDBM40607

E3L002069
Internal ID: BDB002069
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002069/BDB002069.sdf
Basic Properties
Compound ID
E3L002069
Internal ID
BDB002069
Molecular formula
C16H15Cl2N3O5S
Molecular weight
432.285000
Exact mass
431.010947
XLogP
2.1570
TPSA
114.4600
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
27 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DZRJCGLLHOWLAB-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1
Aliases
BDBM40607 (preferred) [2-[(3,5-Dichloropyridin-2-yl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (source_name) BDBM40607 (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:BDBM40607 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40607 Open - 10.7270/Q21G0JQS
PubChem CID2377339 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002069/BDB002069.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002069/BDB002069.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002069/BDB002069.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002069/BDB002069.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002069/BDB002069.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40607 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1