< Back to small molecule database

BDBM33424

E3L001734
Internal ID: BDB001734
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001734/BDB001734.sdf
Basic Properties
Compound ID
E3L001734
Internal ID
BDB001734
Molecular formula
C18H17FN2O3
Molecular weight
328.343000
Exact mass
328.122321
XLogP
2.5168
TPSA
42.0100
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
MCOSLRRJMQQCLE-UHFFFAOYSA-N
SMILES
O=C(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1
Aliases
BDBM33424 (preferred) Benzo[1,3]dioxol-5-yl-[4-(4-fluoro-phenyl)-piperazin-1-yl]-methanone (source_name) BDBM33424 (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:BDBM33424 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33424 Open - 10.7270/Q2PV6HQB
PubChem CID647876 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001734/BDB001734.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001734/BDB001734.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001734/BDB001734.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001734/BDB001734.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001734/BDB001734.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33424 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1