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BDBM38235

E3L001967
Internal ID: BDB001967
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001967/BDB001967.sdf
Basic Properties
Compound ID
E3L001967
Internal ID
BDB001967
Molecular formula
C17H24FN3O
Molecular weight
305.397000
Exact mass
305.190341
XLogP
1.9586
TPSA
26.7900
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DGZHDCOAURPHLR-UHFFFAOYSA-N
SMILES
CC(=O)N1CCC(N2CCN(c3ccccc3F)CC2)CC1
Aliases
BDBM38235 (preferred) 1-[4-[4-(2-Fluorophenyl)piperazin-1-yl]piperidin-1-yl]ethanone (source_name) BDBM38235 (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:BDBM38235 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM38235 Open - 10.7270/Q21G0JQS
PubChem CID743199 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(N2CCN(c3ccccc3F)CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001967/BDB001967.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001967/BDB001967.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001967/BDB001967.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001967/BDB001967.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001967/BDB001967.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM38235 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1