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BDBM45476

E3L002607
Internal ID: BDB002607
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002607/BDB002607.sdf
Basic Properties
Compound ID
E3L002607
Internal ID
BDB002607
Molecular formula
C17H19NO6S
Molecular weight
365.407000
Exact mass
365.093308
XLogP
2.5996
TPSA
90.9300
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
WPMSXDXXOPNQNP-UHFFFAOYSA-N
SMILES
COC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)c1C
Aliases
BDBM45476 (preferred) Methyl 3-{[(3,4-dimethoxyphenyl)sulfonyl]amino}-2-methylbenzoate (source_name) BDBM45476 (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:BDBM45476 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45476 Open - 10.7270/Q21G0JQS
PubChem CID1006841 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002607/BDB002607.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002607/BDB002607.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002607/BDB002607.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002607/BDB002607.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002607/BDB002607.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45476 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1