< Back to small molecule database

BDBM45407

E3L002538
Internal ID: BDB002538
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002538/BDB002538.sdf
Basic Properties
Compound ID
E3L002538
Internal ID
BDB002538
Molecular formula
C17H18Cl2N2O4
Molecular weight
385.247000
Exact mass
384.064362
XLogP
2.8519
TPSA
60.3600
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
VCFOJVZSNWAFNN-UHFFFAOYSA-N
SMILES
O=C(C1CC(c2ccc(Cl)c(Cl)c2)=NO1)N1CCC2(CC1)OCCO2
Aliases
BDBM45407 (preferred) 8-{[3-(3,4-Dichlorophenyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-1,4-dioxa-8-azaspiro[4.5]decane (source_name) BDBM45407 (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:BDBM45407 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45407 Open - 10.7270/Q21G0JQS
PubChem CID2962212 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(C1CC(c2ccc(Cl)c(Cl)c2)=NO1)N1CCC2(CC1)OCCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002538/BDB002538.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002538/BDB002538.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002538/BDB002538.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002538/BDB002538.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002538/BDB002538.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45407 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1