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BDBM45418

E3L002549
Internal ID: BDB002549
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002549/BDB002549.sdf
Basic Properties
Compound ID
E3L002549
Internal ID
BDB002549
Molecular formula
C23H24N2O4S
Molecular weight
424.522000
Exact mass
424.145678
XLogP
3.4581
TPSA
80.4800
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GCVQIGHVKKCWJF-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)N3CCc4ccccc4C3)c(C)o2)cc1
Aliases
BDBM45418 (preferred) 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-methyl-2-(4-methylphenyl)-4-oxazolyl]methylsulfonyl]ethanone (source_name) BDBM45418 (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:BDBM45418 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45418 Open - 10.7270/Q21G0JQS
PubChem CID5309336 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)N3CCc4ccccc4C3)c(C)o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002549/BDB002549.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002549/BDB002549.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002549/BDB002549.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002549/BDB002549.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002549/BDB002549.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45418 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1