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BDBM40331

E3L001998
Internal ID: BDB001998
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001998/BDB001998.sdf
Basic Properties
Compound ID
E3L001998
Internal ID
BDB001998
Molecular formula
C22H25FN6O2
Molecular weight
424.480000
Exact mass
424.202302
XLogP
2.8625
TPSA
68.5400
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
BLEAGDQCDRKTLY-UHFFFAOYSA-N
SMILES
CCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1
Aliases
BDBM40331 (preferred) 1-[1-[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine (source_name) BDBM40331 (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:BDBM40331 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40331 Open - 10.7270/Q2BC3WZZ
PubChem CID648059 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001998/BDB001998.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001998/BDB001998.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001998/BDB001998.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001998/BDB001998.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001998/BDB001998.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40331 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1