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BDBM38756

E3L001973
Internal ID: BDB001973
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001973/BDB001973.sdf
Basic Properties
Compound ID
E3L001973
Internal ID
BDB001973
Molecular formula
C21H23F3N2O3
Molecular weight
408.420000
Exact mass
408.166077
XLogP
3.6806
TPSA
42.0100
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
JYZGTYPWUNFLRA-UHFFFAOYSA-N
SMILES
COc1cc(OC)cc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)c1
Aliases
BDBM38756 (preferred) (3,5-Dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (source_name) BDBM38756 (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:BDBM38756 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM38756 Open - 10.7270/Q21G0JQS
PubChem CID1148190 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)cc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001973/BDB001973.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001973/BDB001973.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001973/BDB001973.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001973/BDB001973.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001973/BDB001973.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM38756 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1