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BDBM45443

E3L002574
Internal ID: BDB002574
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002574/BDB002574.sdf
Basic Properties
Compound ID
E3L002574
Internal ID
BDB002574
Molecular formula
C19H21ClN2O5S
Molecular weight
424.906000
Exact mass
424.085970
XLogP
2.5039
TPSA
76.1500
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
YXAZCJDDQGNVBG-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC
Aliases
BDBM45443 (preferred) [4-(4-Chloro-benzenesulfonyl)-piperazin-1-yl]-(3,4-dimethoxy-phenyl)-methanone (source_name) BDBM45443 (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:BDBM45443 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45443 Open - 10.7270/Q21G0JQS
PubChem CID1147919 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002574/BDB002574.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002574/BDB002574.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002574/BDB002574.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002574/BDB002574.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002574/BDB002574.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45443 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1