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BDBM45519

E3L002650
Internal ID: BDB002650
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002650/BDB002650.sdf
Basic Properties
Compound ID
E3L002650
Internal ID
BDB002650
Molecular formula
C28H24N4O4S
Molecular weight
512.591000
Exact mass
512.151826
XLogP
5.8682
TPSA
114.1900
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
COFXHMAGNCARMW-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3ccccc3n2)c(C)c1
Aliases
BDBM45519 (preferred) 2-(2,4-dimethylphenyl)-N-(4-{[(5-methyl-3-isoxazolyl)amino]sulfonyl}phenyl)-4-quinolinecarboxamide (source_name) BDBM45519 (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:BDBM45519 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45519 Open - 10.7270/Q21G0JQS
PubChem CID1011349 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3ccccc3n2)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002650/BDB002650.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002650/BDB002650.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002650/BDB002650.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002650/BDB002650.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002650/BDB002650.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45519 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1